@MOLECULE AM02A 9 8 1 0 0 SMALL USER_CHARGES @ATOM 1 O1 0.0000 0.0000 0.0000 O.2 1 AM02 -0.5889 2 C2 0.0000 0.0000 1.2257 C.2 1 AM02 0.5274 3 N3 1.1161 0.0000 2.0036 N.3 1 AM02 -0.7441 4 C4 1.1181 -0.0004 3.4502 C.3 1 AM02 -0.2795 5 H5 -0.9287 0.0001 1.8265 H 1 AM02 0.1466 6 H6 1.9957 0.0001 1.4998 H 1 AM02 0.3949 7 H7 0.0835 0.0002 3.7982 H 1 AM02 0.1810 8 H8 1.6126 -0.8906 3.8492 H 1 AM02 0.1813 9 H9 1.6136 0.8890 3.8497 H 1 AM02 0.1813 @BOND 1 1 2 2 2 2 3 am 3 3 4 1 4 5 2 1 5 6 3 1 6 7 4 1 7 8 4 1 8 9 4 1 @SUBSTRUCTURE 1 AM02 1 @COMMENT COMMENT N-METHYL FORMAMIDE, CIS @MOLECULE AM02B 9 8 1 0 0 SMALL USER_CHARGES @ATOM 1 O1 0.0000 0.0000 0.0000 O.2 1 AM02 -0.5892 2 C2 0.0000 0.0000 1.2270 C.2 1 AM02 0.5163 3 N3 1.1096 0.0000 2.0137 N.3 1 AM02 -0.7517 4 C4 2.4511 0.0015 1.4648 C.3 1 AM02 -0.2901 5 H5 -0.9311 -0.0010 1.8217 H 1 AM02 0.1552 6 H6 0.9816 0.0000 3.0163 H 1 AM02 0.3835 7 H7 3.0106 -0.8777 1.7945 H 1 AM02 0.1715 8 H8 2.3517 -0.0222 0.3806 H 1 AM02 0.2328 9 H9 2.9954 0.9037 1.7561 H 1 AM02 0.1717 @BOND 1 1 2 2 2 2 3 am 3 3 4 1 4 5 2 1 5 6 3 1 6 7 4 1 7 8 4 1 8 9 4 1 @SUBSTRUCTURE 1 AM02 1 @COMMENT COMMENT N-METHYL FORMAMIDE, TRANS @MOLECULE AM02J 9 8 1 0 0 SMALL USER_CHARGES @ATOM 1 O1 0.0000 0.0000 0.0000 O.2 1 AM02 -0.5871 2 C2 0.0000 0.0000 1.2279 C.2 1 AM02 0.5097 3 N3 1.1250 0.0000 1.9855 N.3 1 AM02 -0.7510 4 C4 2.4343 0.0019 1.3603 C.3 1 AM02 -0.2701 5 H5 -0.9265 -0.0003 1.8300 H 1 AM02 0.1570 6 H6 1.0416 0.0021 2.9919 H 1 AM02 0.3882 7 H7 2.5590 -0.8811 0.7296 H 1 AM02 0.1934 8 H8 2.5595 0.8885 0.7346 H 1 AM02 0.1930 9 H9 3.1957 -0.0005 2.1399 H 1 AM02 0.1669 @BOND 1 1 2 2 2 2 3 am 3 3 4 1 4 5 2 1 5 6 3 1 6 7 4 1 7 8 4 1 8 9 4 1 @SUBSTRUCTURE 1 AM02 1 @COMMENT COMMENT N-METHYL ACETAMIDE H8-C4-N3-C2 = 60 @MOLECULE AM02K 9 8 1 0 0 SMALL USER_CHARGES @ATOM 1 O1 0.0000 0.0000 0.0000 O.2 1 AM02 -0.5872 2 C2 0.0000 0.0000 1.2272 C.2 1 AM02 0.5126 3 N3 1.1159 0.0000 2.0037 N.3 1 AM02 -0.7492 4 C4 2.4431 -0.0838 1.4254 C.3 1 AM02 -0.2827 5 H5 -0.9292 0.0205 1.8247 H 1 AM02 0.1561 6 H6 1.0021 -0.0960 3.0035 H 1 AM02 0.3837 7 H7 2.7743 -1.1204 1.3088 H 1 AM02 0.1742 8 H8 2.4090 0.3822 0.4415 H 1 AM02 0.2217 9 H9 3.1528 0.4519 2.0577 H 1 AM02 0.1707 @BOND 1 1 2 2 2 2 3 am 3 3 4 1 4 5 2 1 5 6 3 1 6 7 4 1 7 8 4 1 8 9 4 1 @SUBSTRUCTURE 1 AM02 1 @COMMENT COMMENT N-METHYLAMIDE H8-C4-N3-C2 = 30 DEG @MOLECULE AM02L 9 8 1 0 0 SMALL USER_CHARGES @ATOM 1 O1 0.0000 0.0000 0.0000 O.2 1 AM02 -0.5893 2 C2 0.0000 0.0000 1.2271 C.2 1 AM02 0.5163 3 N3 1.1098 0.0000 2.0135 N.3 1 AM02 -0.7516 4 C4 2.4510 0.0001 1.4642 C.3 1 AM02 -0.2902 5 H5 -0.9310 0.0001 1.8219 H 1 AM02 0.1552 6 H6 0.9819 0.0000 3.0162 H 1 AM02 0.3835 7 H7 3.0031 -0.8908 1.7746 H 1 AM02 0.1716 8 H8 2.3510 0.0001 0.3799 H 1 AM02 0.2329 9 H9 3.0029 0.8911 1.7746 H 1 AM02 0.1716 @BOND 1 1 2 2 2 2 3 am 3 3 4 1 4 5 2 1 5 6 3 1 6 7 4 1 7 8 4 1 8 9 4 1 @SUBSTRUCTURE 1 AM02 1 @COMMENT COMMENT N-METHYLACETAMIDE H8-C4-N3-C2 0 DEG @MOLECULE AM02S 9 8 1 0 0 SMALL USER_CHARGES @ATOM 1 O1 0.0000 0.0000 0.0000 O.2 1 AM02 -0.4542 2 C2 0.0000 0.0000 1.2128 C.2 1 AM02 0.4520 3 N3 1.1927 0.0000 2.0095 N.3 1 AM02 -0.6946 4 C4 1.1196 -1.0799 3.0083 C.3 1 AM02 -0.3367 5 H5 -0.9538 -0.0597 1.7830 H 1 AM02 0.1429 6 H6 1.2180 0.8846 2.5225 H 1 AM02 0.3543 7 H7 0.1873 -1.0894 3.5940 H 1 AM02 0.1491 8 H8 1.2170 -2.0393 2.4975 H 1 AM02 0.1955 9 H9 1.9611 -0.9736 3.6939 H 1 AM02 0.1917 @BOND 1 1 2 2 2 2 3 am 3 3 4 1 4 5 2 1 5 6 3 1 6 7 4 1 7 8 4 1 8 9 4 1 @SUBSTRUCTURE 1 AM02 1 @COMMENT COMMENT N-METHYL FORMAMIDE, ~ANTI TS HNCO = 115 @MOLECULE AM02T 9 8 1 0 0 SMALL USER_CHARGES @ATOM 1 O1 0.0000 0.0000 0.0000 O.2 1 AM02 -0.4521 2 C2 0.0000 0.0000 1.2127 C.2 1 AM02 0.4500 3 N3 1.1934 0.0000 2.0083 N.3 1 AM02 -0.6946 4 C4 1.1769 -1.1562 2.9206 C.3 1 AM02 -0.3357 5 H5 -0.9549 -0.0450 1.7821 H 1 AM02 0.1433 6 H6 1.1756 0.8458 2.5834 H 1 AM02 0.3520 7 H7 0.2508 -1.2539 3.5079 H 1 AM02 0.1486 8 H8 1.3130 -2.0669 2.3350 H 1 AM02 0.1967 9 H9 2.0181 -1.0656 3.6086 H 1 AM02 0.1918 @BOND 1 1 2 2 2 2 3 am 3 3 4 1 4 5 2 1 5 6 3 1 6 7 4 1 7 8 4 1 8 9 4 1 @SUBSTRUCTURE 1 AM02 1 @COMMENT COMMENT N-METHYL FORMAMIDE, `ANTI TS HNCO = 120 @MOLECULE AM02U 9 8 1 0 0 SMALL USER_CHARGES @ATOM 1 O1 0.0000 0.0000 0.0000 O.2 1 AM02 -0.4516 2 C2 0.0000 0.0000 1.2129 C.2 1 AM02 0.4493 3 N3 1.1939 0.0000 2.0059 N.3 1 AM02 -0.6961 4 C4 1.2532 -1.2273 2.8172 C.3 1 AM02 -0.3334 5 H5 -0.9559 -0.0271 1.7813 H 1 AM02 0.1438 6 H6 1.1389 0.7993 2.6413 H 1 AM02 0.3502 7 H7 0.3453 -1.4220 3.4087 H 1 AM02 0.1483 8 H8 1.4233 -2.0763 2.1532 H 1 AM02 0.1978 9 H9 2.1024 -1.1512 3.4972 H 1 AM02 0.1917 @BOND 1 1 2 2 2 2 3 am 3 3 4 1 4 5 2 1 5 6 3 1 6 7 4 1 7 8 4 1 8 9 4 1 @SUBSTRUCTURE 1 AM02 1 @COMMENT COMMENT N-METHYL FORMAMIDE, ~ANTI TS HNCO = 125 @MOLECULE AM02V 9 8 1 0 0 SMALL USER_CHARGES @ATOM 1 O1 0.0000 0.0000 0.0000 O.2 1 AM02 -0.4535 2 C2 0.0000 0.0000 1.2136 C.2 1 AM02 0.4507 3 N3 1.1930 0.0000 2.0019 N.3 1 AM02 -0.7014 4 C4 1.3664 -1.2900 2.6858 C.3 1 AM02 -0.3278 5 H5 -0.9567 0.0010 1.7801 H 1 AM02 0.1443 6 H6 1.1100 0.7447 2.6961 H 1 AM02 0.3496 7 H7 0.5014 -1.6015 3.2910 H 1 AM02 0.1482 8 H8 1.5596 -2.0571 1.9344 H 1 AM02 0.1989 9 H9 2.2396 -1.2221 3.3357 H 1 AM02 0.1910 @BOND 1 1 2 2 2 2 3 am 3 3 4 1 4 5 2 1 5 6 3 1 6 7 4 1 7 8 4 1 8 9 4 1 @SUBSTRUCTURE 1 AM02 1 @COMMENT COMMENT N-METHYL FORMAMIDE, ~ANTI TS HNCO = 130 @MOLECULE AM02W 9 8 1 0 0 SMALL USER_CHARGES @ATOM 1 O1 0.0000 0.0000 0.0000 O.2 1 AM02 -0.4744 2 C2 0.0000 0.0000 1.2181 C.2 1 AM02 0.4375 3 N3 1.1770 0.0000 2.0412 N.3 1 AM02 -0.7226 4 C4 1.9551 -1.2351 1.8441 C.3 1 AM02 -0.3178 5 H5 -0.9394 -0.0426 1.7927 H 1 AM02 0.1743 6 H6 1.7419 0.8008 1.7520 H 1 AM02 0.3626 7 H7 2.8582 -1.1741 2.4529 H 1 AM02 0.1831 8 H8 1.3648 -2.0823 2.2000 H 1 AM02 0.1778 9 H9 2.2307 -1.4136 0.7980 H 1 AM02 0.1795 @BOND 1 1 2 2 2 2 3 am 3 3 4 1 4 5 2 1 5 6 3 1 6 7 4 1 7 8 4 1 8 9 4 1 @SUBSTRUCTURE 1 AM02 1 @COMMENT COMMENT N-METHYL FORMAMIDE, ~SYN TS HNCO = 55 @MOLECULE AM02X 9 8 1 0 0 SMALL USER_CHARGES @ATOM 1 O1 0.0000 0.0000 0.0000 O.2 1 AM02 -0.4741 2 C2 0.0000 0.0000 1.2177 C.2 1 AM02 0.4362 3 N3 1.1787 0.0000 2.0442 N.3 1 AM02 -0.7215 4 C4 2.0405 -1.1539 1.7207 C.3 1 AM02 -0.3201 5 H5 -0.9399 -0.0137 1.7926 H 1 AM02 0.1762 6 H6 1.6965 0.8498 1.8080 H 1 AM02 0.3623 7 H7 2.9494 -1.0806 2.3194 H 1 AM02 0.1812 8 H8 1.5202 -2.0703 2.0069 H 1 AM02 0.1780 9 H9 2.3053 -1.2168 0.6592 H 1 AM02 0.1817 @BOND 1 1 2 2 2 2 3 am 3 3 4 1 4 5 2 1 5 6 3 1 6 7 4 1 7 8 4 1 8 9 4 1 @SUBSTRUCTURE 1 AM02 1 @COMMENT COMMENT N-METHYL FORMAMIDE, ~SYN TS HNCO = 60 @MOLECULE AM02Y 9 8 1 0 0 SMALL USER_CHARGES @ATOM 1 O1 0.0000 0.0000 0.0000 O.2 1 AM02 -0.4755 2 C2 0.0000 0.0000 1.2177 C.2 1 AM02 0.4363 3 N3 1.1767 0.0000 2.0476 N.3 1 AM02 -0.7211 4 C4 2.1112 -1.0639 1.6254 C.3 1 AM02 -0.3212 5 H5 -0.9403 0.0120 1.7920 H 1 AM02 0.1775 6 H6 1.6486 0.8910 1.8720 H 1 AM02 0.3628 7 H7 3.0161 -0.9811 2.2288 H 1 AM02 0.1796 8 H8 1.6533 -2.0328 1.8326 H 1 AM02 0.1784 9 H9 2.3742 -1.0197 0.5632 H 1 AM02 0.1832 @BOND 1 1 2 2 2 2 3 am 3 3 4 1 4 5 2 1 5 6 3 1 6 7 4 1 7 8 4 1 8 9 4 1 @SUBSTRUCTURE 1 AM02 1 @COMMENT COMMENT N-METHYL FORMAMIDE, ~SYN TS HNCO = 65 @MOLECULE AM02Z 9 8 1 0 0 SMALL USER_CHARGES @ATOM 1 O1 0.0000 0.0000 0.0000 O.2 1 AM02 -0.4780 2 C2 0.0000 0.0000 1.2178 C.2 1 AM02 0.4372 3 N3 1.1741 0.0000 2.0500 N.3 1 AM02 -0.7211 4 C4 2.1726 -0.9683 1.5468 C.3 1 AM02 -0.3215 5 H5 -0.9398 0.0344 1.7925 H 1 AM02 0.1785 6 H6 1.5994 0.9247 1.9389 H 1 AM02 0.3634 7 H7 3.0688 -0.8806 2.1625 H 1 AM02 0.1782 8 H8 1.7730 -1.9764 1.6701 H 1 AM02 0.1791 9 H9 2.4352 -0.8219 0.4942 H 1 AM02 0.1841 @BOND 1 1 2 2 2 2 3 am 3 3 4 1 4 5 2 1 5 6 3 1 6 7 4 1 7 8 4 1 8 9 4 1 @SUBSTRUCTURE 1 AM02 1 @COMMENT COMMENT N-METHYL FORMAMIDE, ~SYN TS HNCO = 70 @MOLECULE AM04A 12 11 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.0000 0.0000 0.0000 C.3 1 TNMA -0.5782 2 C2 0.0000 0.0000 1.5140 C.2 1 TNMA 0.7535 3 O3 1.0449 0.0000 2.1660 O.2 1 TNMA -0.6304 4 N4 -1.2379 -0.0339 2.0903 N.3 1 TNMA -0.7883 5 C5 -1.4177 -0.1007 3.5257 C.3 1 TNMA -0.2879 6 H6 -2.0526 -0.0521 1.4937 H 1 TNMA 0.3816 7 H7 -0.9432 0.3459 -0.4298 H 1 TNMA 0.1655 8 H8 0.8117 0.6415 -0.3438 H 1 TNMA 0.2126 9 H9 0.1979 -1.0139 -0.3580 H 1 TNMA 0.2042 10 H10 -0.4295 -0.0071 3.9737 H 1 TNMA 0.2340 11 H11 -2.0538 0.7158 3.8772 H 1 TNMA 0.1669 12 H12 -1.8593 -1.0546 3.8290 H 1 TNMA 0.1666 @BOND 1 1 2 1 2 1 7 1 3 1 8 1 4 1 9 1 5 2 3 2 6 2 4 am 7 4 5 1 8 4 6 1 9 5 10 1 10 5 11 1 11 5 12 1 @SUBSTRUCTURE 1 TNMA 1 @COMMENT COMMENT TRANS-N-METHYL ACETAMIDE @MOLECULE AM04B 12 11 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.0000 0.0000 0.0000 C.3 1 TNMA -0.5964 2 C2 0.0000 0.0000 1.5128 C.2 1 TNMA 0.7450 3 O3 1.0365 0.0000 2.1774 O.2 1 TNMA -0.6207 4 N4 -1.2312 -0.0362 2.1139 N.3 1 TNMA -0.7733 5 C5 -2.5073 0.1906 1.4646 C.3 1 TNMA -0.2800 6 H6 -1.1825 0.0563 3.1220 H 1 TNMA 0.3908 7 H7 -0.5349 0.8658 -0.4008 H 1 TNMA 0.1858 8 H8 1.0367 0.0307 -0.3315 H 1 TNMA 0.2197 9 H9 -0.4786 -0.9014 -0.3936 H 1 TNMA 0.1918 10 H10 -2.6136 -0.4546 0.5908 H 1 TNMA 0.1805 11 H11 -3.3009 -0.0686 2.1667 H 1 TNMA 0.1874 12 H12 -2.6500 1.2317 1.1508 H 1 TNMA 0.1694 @BOND 1 1 2 1 2 1 7 1 3 1 8 1 4 1 9 1 5 2 3 2 6 2 4 am 7 4 5 1 8 4 6 1 9 5 10 1 10 5 11 1 11 5 12 1 @SUBSTRUCTURE 1 TNMA 1 @COMMENT COMMENT CIS-N-METHYL ACETAMIDE @MOLECULE AM04J 12 11 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.0000 0.0000 0.0000 C.3 1 TNMA -0.5879 2 C2 0.0000 0.0000 1.5151 C.2 1 TNMA 0.7475 3 O3 1.0355 0.0000 2.1816 O.2 1 TNMA -0.6268 4 N4 -1.2465 0.0002 2.0764 N.3 1 TNMA -0.7833 5 C5 -1.4503 -0.0009 3.5100 C.3 1 TNMA -0.2858 6 H6 -2.0527 -0.0009 1.4671 H 1 TNMA 0.3803 7 H7 -0.5102 0.8855 -0.3899 H 1 TNMA 0.1864 8 H8 1.0332 0.0000 -0.3436 H 1 TNMA 0.2181 9 H9 -0.5102 -0.8855 -0.3899 H 1 TNMA 0.1863 10 H10 -0.4632 0.0027 3.9701 H 1 TNMA 0.2333 11 H11 -2.0005 0.8877 3.8321 H 1 TNMA 0.1660 12 H12 -1.9938 -0.8937 3.8320 H 1 TNMA 0.1660 @BOND 1 1 2 1 2 1 7 1 3 1 8 1 4 1 9 1 5 2 3 2 6 2 4 am 7 4 5 1 8 4 6 1 9 5 10 1 10 5 11 1 11 5 12 1 @SUBSTRUCTURE 1 TNMA 1 @COMMENT COMMENT T-NMA H8-C1-C2=O3 = 0 DEG @MOLECULE AM04K 12 11 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.0000 0.0000 0.0000 C.3 1 TNMA -0.5813 2 C2 0.0000 0.0000 1.5142 C.2 1 TNMA 0.7516 3 O3 1.0418 0.0000 2.1710 O.2 1 TNMA -0.6291 4 N4 -1.2406 0.0327 2.0858 N.3 1 TNMA -0.7864 5 C5 -1.4256 0.1183 3.5196 C.3 1 TNMA -0.2869 6 H6 -2.0520 0.0659 1.4852 H 1 TNMA 0.3812 7 H7 0.0403 1.0307 -0.3638 H 1 TNMA 0.2012 8 H8 0.8956 -0.5171 -0.3435 H 1 TNMA 0.2144 9 H9 -0.8851 -0.4829 -0.4217 H 1 TNMA 0.1692 10 H10 -1.8188 1.0953 3.8169 H 1 TNMA 0.1663 11 H11 -2.1059 -0.6623 3.8692 H 1 TNMA 0.1668 12 H12 -0.4469 -0.0238 3.9756 H 1 TNMA 0.2330 @BOND 1 1 2 1 2 1 7 1 3 1 8 1 4 1 9 1 5 2 3 2 6 2 4 am 7 4 5 1 8 4 6 1 9 5 10 1 10 5 11 1 11 5 12 1 @SUBSTRUCTURE 1 TNMA 1 @COMMENT COMMENT T-NMA H8-C1-C2=O3 = 30 DEG @MOLECULE AM04L 12 11 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.0000 0.0000 0.0000 C.3 1 TNMA -0.5751 2 C2 0.0000 0.0000 1.5139 C.2 1 TNMA 0.7568 3 O3 1.0488 0.0000 2.1597 O.2 1 TNMA -0.6323 4 N4 -1.2349 -0.0039 2.0966 N.3 1 TNMA -0.7910 5 C5 -1.4074 -0.0103 3.5345 C.3 1 TNMA -0.2891 6 H6 -2.0535 -0.0052 1.5055 H 1 TNMA 0.3822 7 H7 0.5690 0.8647 -0.3470 H 1 TNMA 0.2091 8 H8 0.5175 -0.8963 -0.3482 H 1 TNMA 0.2085 9 H9 -0.9997 0.0290 -0.4395 H 1 TNMA 0.1623 10 H10 -1.9557 0.8746 3.8695 H 1 TNMA 0.1670 11 H11 -1.9393 -0.9071 3.8643 H 1 TNMA 0.1669 12 H12 -0.4105 -0.0026 3.9730 H 1 TNMA 0.2348 @BOND 1 1 2 1 2 1 7 1 3 1 8 1 4 1 9 1 5 2 3 2 6 2 4 am 7 4 5 1 8 4 6 1 9 5 10 1 10 5 11 1 11 5 12 1 @SUBSTRUCTURE 1 TNMA 1 @COMMENT COMMENT T-NMA H8-C1-C2=O3 = 60 DEG @MOLECULE AM04M 12 11 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.0000 0.0000 0.0000 C.3 1 TNMA -0.5965 2 C2 0.0000 0.0000 1.5127 C.2 1 TNMA 0.7449 3 O3 1.0369 0.0000 2.1769 O.2 1 TNMA -0.6206 4 N4 -1.2310 0.0307 2.1145 N.3 1 TNMA -0.7728 5 C5 -2.5054 -0.2089 1.4665 C.3 1 TNMA -0.2802 6 H6 -1.1808 -0.0660 3.1223 H 1 TNMA 0.3907 7 H7 -0.5055 0.8857 -0.3953 H 1 TNMA 0.1910 8 H8 1.0369 0.0000 -0.3319 H 1 TNMA 0.2199 9 H9 -0.5093 -0.8822 -0.3985 H 1 TNMA 0.1865 10 H10 -2.6389 -1.2519 1.1547 H 1 TNMA 0.1693 11 H11 -3.3008 0.0440 2.1689 H 1 TNMA 0.1875 12 H12 -2.6184 0.4336 0.5918 H 1 TNMA 0.1805 @BOND 1 1 2 1 2 1 7 1 3 1 8 1 4 1 9 1 5 2 3 2 6 2 4 am 7 4 5 1 8 4 6 1 9 5 10 1 10 5 11 1 11 5 12 1 @SUBSTRUCTURE 1 TNMA 1 @COMMENT COMMENT CIS-NMA H8-C1-C2=O3 = 0 DEG @MOLECULE AM06A 8 7 1 0 0 SMALL USER_CHARGES @ATOM 1 N1 0.0000 0.0000 0.0000 N.3 1 AM06 -0.8967 2 C2 0.0000 0.0000 1.3896 C.2 1 AM06 0.8802 3 O3 1.0217 0.0000 2.0652 O.2 1 AM06 -0.6187 4 N4 -1.2788 -0.0012 1.9331 N.3 1 AM06 -0.8966 5 H5 0.9140 -0.2177 -0.3779 H 1 AM06 0.3899 6 H6 -0.7522 -0.5107 -0.4464 H 1 AM06 0.3760 7 H7 -1.2698 0.2179 2.9218 H 1 AM06 0.3899 8 H8 -1.9845 0.5078 1.4146 H 1 AM06 0.3760 @BOND 1 1 6 1 2 1 5 1 3 1 2 am 4 2 4 am 5 2 3 2 6 4 8 1 7 4 7 1 @SUBSTRUCTURE 1 AM06 1 @COMMENT COMMENT UREA, PUCKERED @MOLECULE AM06T 8 7 1 0 0 SMALL USER_CHARGES @ATOM 1 N1 0.0000 0.0000 0.0000 N.3 1 AM06 -0.9437 2 C2 0.0000 0.0000 1.3738 C.2 1 AM06 0.9641 3 O3 1.0327 0.0000 2.0379 O.2 1 AM06 -0.6517 4 N4 -1.2501 0.0000 1.9435 N.3 1 AM06 -0.9437 5 H5 0.8983 0.0000 -0.4553 H 1 AM06 0.4045 6 H6 -0.8326 0.0000 -0.5659 H 1 AM06 0.3831 7 H7 -1.2919 0.0000 2.9497 H 1 AM06 0.4045 8 H8 -2.1103 0.0000 1.4206 H 1 AM06 0.3831 @BOND 1 1 6 1 2 1 5 1 3 1 2 am 4 2 4 am 5 2 3 2 6 4 8 1 7 4 7 1 @SUBSTRUCTURE 1 AM06 1 @COMMENT COMMENT UREA, PLANAR @MOLECULE AM07A 8 7 1 0 0 SMALL USER_CHARGES @ATOM 1 O1 0.0000 0.0000 0.0000 O.2 1 AM07 -0.5344 2 C2 0.0000 0.0000 1.2177 C.2 1 AM07 0.5304 3 N3 1.1528 0.0000 1.9873 N.3 1 AM07 -0.7837 4 C4 1.1776 0.0000 3.3732 C.2 1 AM07 0.5304 5 O5 2.2023 0.0000 4.0311 O.2 1 AM07 -0.5344 6 H6 -0.9195 0.0000 1.8270 H 1 AM07 0.1802 7 H7 0.1681 0.0000 3.8177 H 1 AM07 0.1802 8 H8 2.0466 0.0000 1.4991 H 1 AM07 0.4315 @BOND 1 1 2 2 2 2 6 1 3 2 3 am 4 3 8 1 5 3 4 am 6 4 7 1 7 4 5 2 @SUBSTRUCTURE 1 AM07 1 @COMMENT COMMENT N-FORMYL FORMAMIDE (CIS,CIS) @MOLECULE AM07B 8 7 1 0 0 SMALL USER_CHARGES @ATOM 1 O1 0.0000 0.0000 0.0000 O.2 1 AM07 -0.5409 2 C2 0.0000 0.0000 1.2191 C.2 1 AM07 0.5276 3 N3 1.1755 0.0000 1.9660 N.3 1 AM07 -0.7991 4 C4 1.2153 0.0005 3.3517 C.2 1 AM07 0.5153 5 O5 0.2293 0.0013 4.0694 O.2 1 AM07 -0.5373 6 H6 -0.9015 -0.0004 1.8439 H 1 AM07 0.2263 7 H7 2.2466 0.0001 3.7413 H 1 AM07 0.1911 8 H8 2.0422 0.0002 1.4360 H 1 AM07 0.4170 @BOND 1 1 2 2 2 2 3 am 3 2 6 1 4 3 4 am 5 3 8 1 6 4 5 2 7 4 7 1 @SUBSTRUCTURE 1 AM07 1 @COMMENT COMMENT N-FORMYL FORMAMIDE (CIS, TRANS) @MOLECULE AM09A 13 12 1 0 0 SMALL USER_CHARGES @ATOM 1 O1 0.0000 0.0000 0.0000 O.2 1 AM09 -0.6136 2 C2 0.0000 0.0000 1.2338 C.2 1 AM09 0.5227 3 N1 1.1169 0.0000 1.9974 N.3 1 AM09 -0.7538 4 C4 2.4487 0.0176 1.4090 C.3 1 AM09 -0.2276 5 C5 2.9102 -1.3794 0.9968 C.2 1 AM09 0.7417 6 O2 3.7638 -1.9955 1.6330 O.2 1 AM09 -0.6204 7 N2 2.2965 -1.8484 -0.1216 N.3 1 AM09 -0.9357 8 H1 -0.9311 0.0137 1.8236 H 1 AM09 0.1823 9 H2 1.0236 -0.0920 3.0008 H 1 AM09 0.4056 10 H3 1.4922 -1.3585 -0.5005 H 1 AM09 0.4489 11 H4 2.4605 -2.8132 -0.3771 H 1 AM09 0.3926 12 H5 2.4281 0.6886 0.5453 H 1 AM09 0.2310 13 H6 3.1566 0.3954 2.1470 H 1 AM09 0.2263 @BOND 1 1 2 2 2 2 8 1 3 2 3 am 4 3 9 1 5 3 4 1 6 4 13 1 7 4 12 1 8 4 5 1 9 5 7 am 10 5 6 2 11 7 11 1 12 7 10 1 @SUBSTRUCTURE 1 AM09 1 @COMMENT COMMENT GLYCINE DIPEPTIDE ANALOG, C7 @MOLECULE AM09B 13 12 1 0 0 SMALL USER_CHARGES @ATOM 1 O1 0.0000 0.0000 0.0000 O.2 1 AM09 -0.5986 2 C2 0.0000 0.0000 1.2300 C.2 1 AM09 0.5194 3 N1 1.1233 0.0000 1.9840 N.3 1 AM09 -0.7836 4 C4 2.4218 -0.0065 1.3672 C.3 1 AM09 -0.1734 5 C5 3.4733 -0.0497 2.4652 C.2 1 AM09 0.7531 6 O2 3.1737 -0.0587 3.6590 O.2 1 AM09 -0.6307 7 N2 4.7573 -0.0539 2.0222 N.3 1 AM09 -0.9264 8 H1 -0.9250 0.0002 1.8322 H 1 AM09 0.1688 9 H2 1.1059 -0.0063 2.9987 H 1 AM09 0.4324 10 H3 4.9911 -0.1443 1.0444 H 1 AM09 0.3999 11 H4 5.4963 -0.1423 2.7062 H 1 AM09 0.4076 12 H5 2.5316 -0.8727 0.7023 H 1 AM09 0.2138 13 H6 2.5653 0.8860 0.7450 H 1 AM09 0.2176 @BOND 1 1 2 2 2 2 8 1 3 2 3 am 4 3 9 1 5 3 4 1 6 4 13 1 7 4 12 1 8 4 5 1 9 5 7 am 10 5 6 2 11 7 11 1 12 7 10 1 @SUBSTRUCTURE 1 AM09 1 @COMMENT COMMENT GLYCINE DIPEPTIDE ANALOG, C5 @MOLECULE AM10A 16 15 1 0 0 SMALL USER_CHARGES @ATOM 1 O1 0.0000 0.0000 0.0000 O.2 1 AM10 -0.6162 2 C2 0.0000 0.0000 1.2344 C.2 1 AM10 0.5258 3 N1 1.1140 0.0000 2.0018 N.3 1 AM10 -0.7592 4 C4 2.4596 0.0286 1.4322 C.3 1 AM10 -0.0680 5 C5 2.8772 -1.3955 1.0412 C.2 1 AM10 0.7653 6 O2 3.6519 -2.0622 1.7262 O.2 1 AM10 -0.6272 7 N2 2.3148 -1.8268 -0.1197 N.3 1 AM10 -0.9398 8 H1 -0.9329 0.0135 1.8220 H 1 AM10 0.1810 9 H2 1.0176 -0.0855 3.0071 H 1 AM10 0.4011 10 H4 1.5263 -1.3161 -0.5070 H 1 AM10 0.4481 11 H8 2.4242 -2.8067 -0.3484 H 1 AM10 0.3900 12 H3 2.3956 0.6409 0.5263 H 1 AM10 0.2321 13 C13 3.4330 0.6349 2.4227 C.3 1 AM10 -0.4911 14 H5 4.4291 0.6907 1.9801 H 1 AM10 0.1948 15 H6 3.1124 1.6410 2.7033 H 1 AM10 0.1717 16 H7 3.5077 0.0059 3.3122 H 1 AM10 0.1916 @BOND 1 1 2 2 2 2 3 am 3 2 8 1 4 3 4 1 5 3 9 1 6 4 5 1 7 4 12 1 8 4 13 1 9 5 6 2 10 5 7 am 11 7 10 1 12 7 11 1 13 13 14 1 14 13 15 1 15 13 16 1 @SUBSTRUCTURE 1 AM10 1 @COMMENT COMMENT ALANINE DIPEPTIDE ANALOG, C7EQ @MOLECULE AM10B 16 15 1 0 0 SMALL USER_CHARGES @ATOM 1 O1 0.0000 0.0000 0.0000 O.2 1 AM10 -0.6028 2 C2 0.0000 0.0000 1.2309 C.2 1 AM10 0.5191 3 N1 1.1191 0.0000 1.9932 N.3 1 AM10 -0.7808 4 C4 2.4311 -0.0689 1.3948 C.3 1 AM10 -0.0403 5 C5 3.3860 -0.5652 2.4733 C.2 1 AM10 0.7677 6 O2 3.0867 -0.5488 3.6682 O.2 1 AM10 -0.6363 7 N2 4.6077 -0.9588 2.0239 N.3 1 AM10 -0.9204 8 H1 -0.9279 0.0044 1.8292 H 1 AM10 0.1695 9 H2 1.0826 -0.0682 3.0058 H 1 AM10 0.4304 10 H4 4.7829 -1.1323 1.0451 H 1 AM10 0.3973 11 H8 5.2542 -1.3425 2.7006 H 1 AM10 0.4053 12 H3 2.3942 -0.7883 0.5665 H 1 AM10 0.2157 13 C13 2.8764 1.2907 0.8515 C.3 1 AM10 -0.4822 14 H5 3.8588 1.2271 0.3755 H 1 AM10 0.1598 15 H6 2.1464 1.6286 0.1144 H 1 AM10 0.2185 16 H7 2.9276 2.0144 1.6687 H 1 AM10 0.1795 @BOND 1 1 2 2 2 2 3 am 3 2 8 1 4 3 4 1 5 3 9 1 6 4 5 1 7 4 12 1 8 4 13 1 9 5 6 2 10 5 7 am 11 7 10 1 12 7 11 1 13 13 14 1 14 13 15 1 15 13 16 1 @SUBSTRUCTURE 1 AM10 1 @COMMENT COMMENT ALANINE DIPEPTIDE ANALOG, C5 @MOLECULE AM10C 16 15 1 0 0 SMALL USER_CHARGES @ATOM 1 O1 0.0000 0.0000 0.0000 O.2 1 AM10 -0.6194 2 C2 0.0000 0.0000 1.2348 C.2 1 AM10 0.5282 3 N1 1.0928 0.0000 2.0322 N.3 1 AM10 -0.7711 4 C4 2.4915 -0.0663 1.5929 C.3 1 AM10 -0.0604 5 C5 2.9793 1.2524 0.9794 C.2 1 AM10 0.7611 6 O2 3.8961 1.8866 1.5029 O.2 1 AM10 -0.6299 7 N2 2.3738 1.6105 -0.1813 N.3 1 AM10 -0.9463 8 H1 -0.9407 -0.0021 1.8116 H 1 AM10 0.1796 9 H2 0.9235 0.0691 3.0282 H 1 AM10 0.4022 10 H4 1.5235 1.1431 -0.4833 H 1 AM10 0.4599 11 H8 2.6169 2.5130 -0.5683 H 1 AM10 0.3921 12 H3 3.0829 -0.1657 2.5059 H 1 AM10 0.2270 13 C13 2.7561 -1.2667 0.6885 C.3 1 AM10 -0.4960 14 H5 3.8140 -1.2839 0.4143 H 1 AM10 0.1857 15 H6 2.5163 -2.1913 1.2198 H 1 AM10 0.1732 16 H7 2.1548 -1.2169 -0.2181 H 1 AM10 0.2141 @BOND 1 1 2 2 2 2 3 am 3 2 8 1 4 3 4 1 5 3 9 1 6 4 5 1 7 4 12 1 8 4 13 1 9 5 6 2 10 5 7 am 11 7 10 1 12 7 11 1 13 13 14 1 14 13 15 1 15 13 16 1 @SUBSTRUCTURE 1 AM10 1 @COMMENT COMMENT ALANINE DIPEPTIDE ANALOG, C7AX @MOLECULE AM10D 16 15 1 0 0 SMALL USER_CHARGES @ATOM 1 O1 0.0000 0.0000 0.0000 O.2 1 AM10 -0.5727 2 C2 0.0000 0.0000 1.2262 C.2 1 AM10 0.5155 3 N1 1.1212 0.0000 2.0094 N.3 1 AM10 -0.7939 4 C4 2.4372 -0.2455 1.4209 C.3 1 AM10 -0.0338 5 C5 3.4568 -0.4866 2.5220 C.2 1 AM10 0.7252 6 O2 4.3730 -1.2916 2.3995 O.2 1 AM10 -0.6002 7 N2 3.2685 0.2668 3.6595 N.3 1 AM10 -0.9157 8 H1 -0.9304 0.0273 1.8219 H 1 AM10 0.1708 9 H2 0.9917 -0.2818 2.9758 H 1 AM10 0.3993 10 H4 2.7463 1.1316 3.5939 H 1 AM10 0.3944 11 H8 4.0441 0.2603 4.3122 H 1 AM10 0.3995 12 H3 2.4145 -1.1543 0.8097 H 1 AM10 0.2361 13 C13 2.8949 0.9285 0.5546 C.3 1 AM10 -0.5008 14 H5 3.8930 0.7216 0.1596 H 1 AM10 0.1901 15 H6 2.2003 1.0639 -0.2736 H 1 AM10 0.2344 16 H7 2.9292 1.8484 1.1446 H 1 AM10 0.1519 @BOND 1 1 2 2 2 2 3 am 3 2 8 1 4 3 4 1 5 3 9 1 6 4 5 1 7 4 12 1 8 4 13 1 9 5 6 2 10 5 7 am 11 7 10 1 12 7 11 1 13 13 14 1 14 13 15 1 15 13 16 1 @SUBSTRUCTURE 1 AM10 1 @COMMENT COMMENT ALANINE DIPEPTIDE ANALOG, ALPHA' @MOLECULE AM10E 16 15 1 0 0 SMALL USER_CHARGES @ATOM 1 O1 0.0000 0.0000 0.0000 O.2 1 AM10 -0.5712 2 C2 0.0000 0.0000 1.2255 C.2 1 AM10 0.5131 3 N1 1.1236 0.0000 2.0084 N.3 1 AM10 -0.7910 4 C4 2.4404 0.2518 1.4405 C.3 1 AM10 -0.0766 5 C5 3.4901 -0.7086 2.0003 C.2 1 AM10 0.7595 6 O2 4.6872 -0.4316 1.9856 O.2 1 AM10 -0.6206 7 N2 3.0001 -1.8770 2.5069 N.3 1 AM10 -0.9152 8 H1 -0.9288 -0.0360 1.8221 H 1 AM10 0.1702 9 H2 0.9973 0.1870 2.9979 H 1 AM10 0.3910 10 H4 2.0447 -2.1464 2.3220 H 1 AM10 0.4032 11 H8 3.6767 -2.6005 2.7129 H 1 AM10 0.3984 12 H3 2.3385 0.0271 0.3725 H 1 AM10 0.2646 13 C13 2.8770 1.6999 1.6098 C.3 1 AM10 -0.4758 14 H5 3.8684 1.8423 1.1790 H 1 AM10 0.2132 15 H6 2.1635 2.3610 1.1130 H 1 AM10 0.1787 16 H7 2.9287 1.9637 2.6703 H 1 AM10 0.1587 @BOND 1 1 2 2 2 2 3 am 3 2 8 1 4 3 4 1 5 3 9 1 6 4 5 1 7 4 12 1 8 4 13 1 9 5 6 2 10 5 7 am 11 7 10 1 12 7 11 1 13 13 14 1 14 13 15 1 15 13 16 1 @SUBSTRUCTURE 1 AM10 1 @COMMENT COMMENT ALANINE DIPEPTIDE ANALOG, BETA-2 @MOLECULE AM10F 16 15 1 0 0 SMALL USER_CHARGES @ATOM 1 O1 0.0000 0.0000 0.0000 O.2 1 AM10 -0.5649 2 C2 0.0000 0.0000 1.2263 C.2 1 AM10 0.4966 3 N1 1.1313 0.0000 1.9947 N.3 1 AM10 -0.7851 4 C4 2.4346 -0.3088 1.4042 C.3 1 AM10 -0.0534 5 C5 2.8203 0.7145 0.3290 C.2 1 AM10 0.7754 6 O2 3.5283 0.4021 -0.6224 O.2 1 AM10 -0.6169 7 N2 2.4540 2.0052 0.5997 N.3 1 AM10 -0.9012 8 H1 -0.9269 0.0468 1.8265 H 1 AM10 0.1730 9 H2 1.0079 -0.1865 2.9837 H 1 AM10 0.3911 10 H4 1.6506 2.1596 1.1923 H 1 AM10 0.3947 11 H8 2.5789 2.6523 -0.1692 H 1 AM10 0.3930 12 H3 3.1658 -0.1733 2.2111 H 1 AM10 0.2138 13 C13 2.5222 -1.7298 0.8675 C.3 1 AM10 -0.4827 14 H5 3.5184 -1.9100 0.4630 H 1 AM10 0.2041 15 H6 2.3219 -2.4460 1.6690 H 1 AM10 0.1494 16 H7 1.7952 -1.8675 0.0668 H 1 AM10 0.2131 @BOND 1 1 2 2 2 2 3 am 3 2 8 1 4 3 4 1 5 3 9 1 6 4 5 1 7 4 12 1 8 4 13 1 9 5 6 2 10 5 7 am 11 7 10 1 12 7 11 1 13 13 14 1 14 13 15 1 15 13 16 1 @SUBSTRUCTURE 1 AM10 1 @COMMENT COMMENT ALANINE DIPEPTIDE ANALOG, ALPHA-L @MOLECULE AM12A 12 11 1 0 0 SMALL USER_CHARGES @ATOM 1 O1 0.0000 0.0000 0.0000 O.2 1 AM12 -0.5910 2 C2 0.0000 0.0000 1.2284 C.2 1 AM12 0.5131 3 N3 1.1202 0.0000 1.9978 N.3 1 AM12 -0.7533 4 C4 2.4424 0.1034 1.3997 C.3 1 AM12 -0.1168 5 C5 2.8070 1.5331 1.0231 C.3 1 AM12 -0.4824 6 H6 -0.9296 -0.0214 1.8257 H 1 AM12 0.1584 7 H7 1.0155 0.1129 2.9975 H 1 AM12 0.3827 8 H8 2.4400 -0.5306 0.5107 H 1 AM12 0.2111 9 H9 3.1625 -0.3149 2.1083 H 1 AM12 0.1692 10 H10 3.8042 1.5706 0.5751 H 1 AM12 0.1619 11 H11 2.8006 2.1823 1.9026 H 1 AM12 0.1506 12 H12 2.0864 1.9157 0.2982 H 1 AM12 0.1966 @BOND 1 1 2 2 2 2 3 am 3 2 6 1 4 3 4 1 5 3 7 1 6 4 5 1 7 4 8 1 8 4 9 1 9 5 10 1 10 5 11 1 11 5 12 1 @SUBSTRUCTURE 1 AM12 1 @COMMENT COMMENT N-ETHYLFORMAMIDE, C-C-N-C GAUCHE @MOLECULE AM12J 12 11 1 0 0 SMALL USER_CHARGES @ATOM 1 O1 0.0000 0.0000 0.0000 O.2 1 AM12 -0.5899 2 C2 0.0000 0.0000 1.2284 C.2 1 AM12 0.5160 3 N3 1.1240 0.0000 1.9874 N.3 1 AM12 -0.7679 4 C4 2.4441 -0.0007 1.3764 C.3 1 AM12 -0.0751 5 C5 3.5204 -0.0005 2.4470 C.3 1 AM12 -0.5186 6 H6 -0.9278 0.0000 1.8293 H 1 AM12 0.1570 7 H7 1.0405 -0.0008 2.9954 H 1 AM12 0.3849 8 H8 2.5373 0.8775 0.7295 H 1 AM12 0.1884 9 H9 2.5369 -0.8793 0.7300 H 1 AM12 0.1883 10 H10 4.5112 -0.0009 1.9875 H 1 AM12 0.1827 11 H11 3.4431 -0.8884 3.0808 H 1 AM12 0.1670 12 H12 3.4434 0.8878 3.0801 H 1 AM12 0.1670 @BOND 1 1 2 2 2 2 3 am 3 2 6 1 4 3 4 1 5 3 7 1 6 4 5 1 7 4 8 1 8 4 9 1 9 5 10 1 10 5 11 1 11 5 12 1 @SUBSTRUCTURE 1 AM12 1 @COMMENT COMMENT N-ETHYLFORMAMIDE, CCNC = 180 @MOLECULE AM13A 13 12 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.0000 0.0000 0.0000 C.3 1 AM13 -0.2830 2 N1 0.0000 0.0000 1.4539 N.3 1 AM13 -0.3415 3 C3 1.2258 0.0000 2.1185 C.2 1 AM13 0.7386 4 C4 1.2017 -0.4971 3.5405 C.3 1 AM13 -0.5605 5 O1 -0.9147 -0.9686 1.9598 O.3 1 AM13 -0.5908 6 H1 0.2501 -0.9897 -0.3953 H 1 AM13 0.1771 7 H2 -0.9908 0.2936 -0.3486 H 1 AM13 0.1722 8 H3 0.7420 0.7252 -0.3280 H 1 AM13 0.2202 9 O2 2.2289 0.4476 1.5691 O.2 1 AM13 -0.5997 10 H6 2.1685 -0.2691 3.9878 H 1 AM13 0.2085 11 H7 0.4029 -0.0216 4.1133 H 1 AM13 0.1844 12 H8 1.0252 -1.5745 3.5634 H 1 AM13 0.2106 13 H9 -1.6605 -0.4253 2.2752 H 1 AM13 0.4639 @BOND 1 1 2 1 2 1 6 1 3 1 7 1 4 1 8 1 5 2 3 am 6 2 5 1 7 3 4 1 8 3 9 2 9 4 10 1 10 4 11 1 11 4 12 1 12 5 13 1 @SUBSTRUCTURE 1 AM13 1 @COMMENT COMMENT N-OH,N-methylacetamide, ONC=O TRANS @MOLECULE AM13B 13 12 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.0000 0.0000 0.0000 C.3 1 AM13 -0.2857 2 N1 0.0000 0.0000 1.4467 N.3 1 AM13 -0.3043 3 C3 1.1069 0.0000 2.2485 C.2 1 AM13 0.7445 4 C4 2.3302 -0.7122 1.7326 C.3 1 AM13 -0.5952 5 O1 -1.0366 0.8426 1.9187 O.3 1 AM13 -0.6080 6 H1 0.7348 -0.7202 -0.3564 H 1 AM13 0.1797 7 H2 -0.9908 -0.3063 -0.3366 H 1 AM13 0.2100 8 H3 0.2225 0.9968 -0.3953 H 1 AM13 0.1826 9 O2 1.0463 0.5220 3.3723 O.2 1 AM13 -0.6546 10 H6 3.0111 -0.8406 2.5732 H 1 AM13 0.2284 11 H7 2.0841 -1.6892 1.3115 H 1 AM13 0.2023 12 H8 2.8300 -0.1185 0.9617 H 1 AM13 0.2015 13 H9 -0.6748 1.0826 2.8086 H 1 AM13 0.4987 @BOND 1 1 2 1 2 1 6 1 3 1 7 1 4 1 8 1 5 2 3 am 6 2 5 1 7 3 4 1 8 3 9 2 9 4 10 1 10 4 11 1 11 4 12 1 12 5 13 1 @SUBSTRUCTURE 1 AM13 1 @COMMENT COMMENT N-OH,N-methylacetamide, ONC=O cis @MOLECULE AM14A 16 15 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.0000 0.0000 0.0000 C.3 1 AM14 -0.1137 2 N1 0.0000 0.0000 1.4595 N.3 1 AM14 -0.3554 3 C3 1.2206 0.0000 2.1356 C.2 1 AM14 0.7456 4 C4 1.1868 -0.5141 3.5518 C.3 1 AM14 -0.5600 5 O1 -0.9246 -0.9597 1.9676 O.3 1 AM14 -0.5925 6 H1 0.1868 -1.0191 -0.3616 H 1 AM14 0.1743 7 C2 -1.3099 0.5375 -0.5452 C.3 1 AM14 -0.4984 8 H3 0.8437 0.6257 -0.2921 H 1 AM14 0.2243 9 O2 2.2280 0.4608 1.6047 O.2 1 AM14 -0.6011 10 H6 2.1537 -0.2981 4.0048 H 1 AM14 0.2082 11 H7 0.3901 -0.0387 4.1277 H 1 AM14 0.1837 12 H8 1.0014 -1.5901 3.5619 H 1 AM14 0.2103 13 H9 -1.6587 -0.4087 2.2963 H 1 AM14 0.4649 14 H2 -1.4871 1.5528 -0.1820 H 1 AM14 0.1703 15 H4 -1.2820 0.5613 -1.6377 H 1 AM14 0.1725 16 H5 -2.1462 -0.0973 -0.2450 H 1 AM14 0.1670 @BOND 1 1 8 1 2 1 7 1 3 1 6 1 4 1 2 1 5 2 5 1 6 2 3 am 7 3 9 2 8 3 4 1 9 4 12 1 10 4 11 1 11 4 10 1 12 5 13 1 13 7 16 1 14 7 15 1 15 7 14 1 @SUBSTRUCTURE 1 AM14 1 @COMMENT COMMENT N-OH,N-Etacetamide, ONC=O t, CCNO g @MOLECULE AM14B 16 15 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.0000 0.0000 0.0000 C.3 1 AM14 -0.1204 2 N1 0.0000 0.0000 1.4682 N.3 1 AM14 -0.3487 3 C3 1.2302 0.0000 2.1146 C.2 1 AM14 0.7379 4 C4 1.2298 -0.4456 3.5531 C.3 1 AM14 -0.5596 5 O1 -0.9242 -0.9358 2.0208 O.3 1 AM14 -0.5863 6 H1 -0.9467 -0.4578 -0.2916 H 1 AM14 0.1859 7 C2 0.1210 1.4101 -0.5542 C.3 1 AM14 -0.4870 8 H3 0.8186 -0.6293 -0.3675 H 1 AM14 0.1901 9 O2 2.2307 0.4002 1.5222 O.2 1 AM14 -0.6026 10 H6 2.2117 -0.2247 3.9702 H 1 AM14 0.2079 11 H7 0.4554 0.0688 4.1262 H 1 AM14 0.1838 12 H8 1.0298 -1.5172 3.6187 H 1 AM14 0.2107 13 H9 -1.6511 -0.3668 2.3352 H 1 AM14 0.4635 14 H2 1.0732 1.8488 -0.2568 H 1 AM14 0.2091 15 H4 0.0723 1.3877 -1.6469 H 1 AM14 0.1597 16 H5 -0.6924 2.0383 -0.1834 H 1 AM14 0.1559 @BOND 1 1 8 1 2 1 7 1 3 1 6 1 4 1 2 1 5 2 5 1 6 2 3 am 7 3 9 2 8 3 4 1 9 4 12 1 10 4 11 1 11 4 10 1 12 5 13 1 13 7 16 1 14 7 15 1 15 7 14 1 @SUBSTRUCTURE 1 AM14 1 @COMMENT COMMENT N-OH,N-Etacetamide, ONC=O t, CCNO t @MOLECULE AM14C 16 15 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.0000 0.0000 0.0000 C.3 1 AM14 -0.1202 2 N1 0.0000 0.0000 1.4524 N.3 1 AM14 -0.3167 3 C3 1.0934 0.0000 2.2715 C.2 1 AM14 0.7521 4 C4 2.3347 -0.6950 1.7751 C.3 1 AM14 -0.5949 5 O1 -1.0584 0.8111 1.9333 O.3 1 AM14 -0.6113 6 H1 0.8852 -0.5498 -0.3241 H 1 AM14 0.1777 7 C2 -1.2626 -0.6482 -0.5423 C.3 1 AM14 -0.4832 8 H3 0.0874 1.0359 -0.3509 H 1 AM14 0.1844 9 O2 1.0091 0.5111 3.3999 O.2 1 AM14 -0.6591 10 H6 2.9824 -0.8552 2.6364 H 1 AM14 0.2282 11 H7 2.1061 -1.6549 1.3080 H 1 AM14 0.2008 12 H8 2.8653 -0.0723 1.0490 H 1 AM14 0.2020 13 H9 -0.6976 1.0532 2.8242 H 1 AM14 0.5006 14 H2 -2.1441 -0.1031 -0.2042 H 1 AM14 0.2041 15 H4 -1.2453 -0.6435 -1.6356 H 1 AM14 0.1634 16 H5 -1.3366 -1.6812 -0.1956 H 1 AM14 0.1721 @BOND 1 1 8 1 2 1 7 1 3 1 6 1 4 1 2 1 5 2 5 1 6 2 3 am 7 3 9 2 8 3 4 1 9 4 12 1 10 4 11 1 11 4 10 1 12 5 13 1 13 7 16 1 14 7 15 1 15 7 14 1 @SUBSTRUCTURE 1 AM14 1 @COMMENT COMMENT N-OH,N-Etacetamide, ONC=O c, CCNO g @MOLECULE AM14D 16 15 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.0000 0.0000 0.0000 C.3 1 AM14 -0.1318 2 N1 0.0000 0.0000 1.4528 N.3 1 AM14 -0.3067 3 C3 1.1094 0.0000 2.2506 C.2 1 AM14 0.7432 4 C4 2.3249 0.7267 1.7347 C.3 1 AM14 -0.5943 5 O1 -1.0404 -0.8320 1.9386 O.3 1 AM14 -0.6100 6 H1 0.6950 0.7789 -0.3205 H 1 AM14 0.1803 7 C2 0.3549 -1.3551 -0.5962 C.3 1 AM14 -0.4928 8 H3 -1.0023 0.3100 -0.3065 H 1 AM14 0.2074 9 O2 1.0567 -0.5273 3.3733 O.2 1 AM14 -0.6571 10 H6 3.0266 0.8153 2.5634 H 1 AM14 0.2279 11 H7 2.8033 0.1686 0.9248 H 1 AM14 0.1997 12 H8 2.0716 1.7225 1.3647 H 1 AM14 0.2043 13 H9 -0.6605 -1.0897 2.8167 H 1 AM14 0.4991 14 H2 -0.3327 -2.1144 -0.2227 H 1 AM14 0.2053 15 H4 0.2840 -1.3212 -1.6869 H 1 AM14 0.1681 16 H5 1.3741 -1.6440 -0.3260 H 1 AM14 0.1575 @BOND 1 1 8 1 2 1 7 1 3 1 6 1 4 1 2 1 5 2 5 1 6 2 3 am 7 3 9 2 8 3 4 1 9 4 12 1 10 4 11 1 11 4 10 1 12 5 13 1 13 7 16 1 14 7 15 1 15 7 14 1 @SUBSTRUCTURE 1 AM14 1 @COMMENT COMMENT N-OH,N-Etacetamide, ONC=O c, CCNO g @MOLECULE AM15A 16 15 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.0000 0.0000 0.0000 C.3 1 AM15 -0.2837 2 N1 0.0000 0.0000 1.4541 N.3 1 AM15 -0.3546 3 C3 1.2262 0.0000 2.1181 C.2 1 AM15 0.7643 4 C4 1.2110 -0.5008 3.5448 C.3 1 AM15 -0.4018 5 O1 -0.9145 -0.9707 1.9572 O.3 1 AM15 -0.5897 6 H1 0.2491 -0.9900 -0.3953 H 1 AM15 0.1764 7 H2 -0.9908 0.2941 -0.3481 H 1 AM15 0.1724 8 H3 0.7426 0.7245 -0.3283 H 1 AM15 0.2201 9 O2 2.2265 0.4554 1.5682 O.2 1 AM15 -0.6073 10 C2 2.5288 -0.2161 4.2485 C.3 1 AM15 -0.4740 11 H7 0.3697 -0.0410 4.0739 H 1 AM15 0.1821 12 H8 0.9929 -1.5740 3.5269 H 1 AM15 0.2106 13 H9 -1.6549 -0.4275 2.2857 H 1 AM15 0.4639 14 H4 2.5015 -0.6000 5.2715 H 1 AM15 0.1594 15 H5 3.3589 -0.6871 3.7204 H 1 AM15 0.1852 16 H6 2.7283 0.8565 4.2844 H 1 AM15 0.1765 @BOND 1 1 8 1 2 1 7 1 3 1 6 1 4 1 2 1 5 2 5 1 6 2 3 am 7 3 9 2 8 3 4 1 9 4 12 1 10 4 11 1 11 4 10 1 12 5 13 1 13 10 16 1 14 10 15 1 15 10 14 1 @SUBSTRUCTURE 1 AM15 1 @COMMENT COMMENT N-OH,N-Mepropionamide, ONC=O t CCC=O c @MOLECULE AM15B 16 15 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.0000 0.0000 0.0000 C.3 1 AM15 -0.2810 2 N1 0.0000 0.0000 1.4542 N.3 1 AM15 -0.3471 3 C3 1.2275 0.0000 2.1169 C.2 1 AM15 0.7490 4 C4 1.2104 -0.4329 3.5631 C.3 1 AM15 -0.3965 5 O1 -0.9230 -0.9618 1.9592 O.3 1 AM15 -0.5911 6 H1 0.2559 -0.9882 -0.3953 H 1 AM15 0.1772 7 H2 -0.9930 0.2874 -0.3479 H 1 AM15 0.1706 8 H3 0.7372 0.7294 -0.3290 H 1 AM15 0.2200 9 O2 2.2293 0.4362 1.5532 O.2 1 AM15 -0.6048 10 C2 0.4227 0.5377 4.4450 C.3 1 AM15 -0.4874 11 H7 0.7950 -1.4400 3.6446 H 1 AM15 0.2075 12 H8 2.2579 -0.4615 3.8710 H 1 AM15 0.2063 13 H9 -1.6788 -0.4143 2.2428 H 1 AM15 0.4651 14 H4 0.5081 0.2529 5.4967 H 1 AM15 0.1776 15 H5 0.8064 1.5551 4.3358 H 1 AM15 0.1819 16 H6 -0.6366 0.5401 4.1820 H 1 AM15 0.1527 @BOND 1 1 8 1 2 1 7 1 3 1 6 1 4 1 2 1 5 2 5 1 6 2 3 am 7 3 9 2 8 3 4 1 9 4 12 1 10 4 11 1 11 4 10 1 12 5 13 1 13 10 16 1 14 10 15 1 15 10 14 1 @SUBSTRUCTURE 1 AM15 1 @COMMENT COMMENT N-OH,N-Mepropionamide, ONC=O t CCC=O sk @MOLECULE AM15C 16 15 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.0000 0.0000 0.0000 C.3 1 AM15 -0.2862 2 N1 0.0000 0.0000 1.4472 N.3 1 AM15 -0.3183 3 C3 1.1096 0.0000 2.2464 C.2 1 AM15 0.7719 4 C4 2.3358 -0.7208 1.7315 C.3 1 AM15 -0.4330 5 O1 -1.0306 0.8541 1.9151 O.3 1 AM15 -0.6088 6 H1 0.7228 -0.7318 -0.3569 H 1 AM15 0.1804 7 H2 -0.9960 -0.2907 -0.3351 H 1 AM15 0.2095 8 H3 0.2378 0.9930 -0.3961 H 1 AM15 0.1819 9 O2 1.0499 0.5240 3.3701 O.2 1 AM15 -0.6621 10 C2 3.3389 -0.9741 2.8482 C.3 1 AM15 -0.4717 11 H7 2.0353 -1.6632 1.2622 H 1 AM15 0.1997 12 H8 2.7921 -0.1113 0.9411 H 1 AM15 0.1988 13 H9 -0.6703 1.0905 2.8065 H 1 AM15 0.4985 14 H4 4.2265 -1.4728 2.4511 H 1 AM15 0.1637 15 H5 3.6404 -0.0362 3.3153 H 1 AM15 0.1935 16 H6 2.9026 -1.6057 3.6239 H 1 AM15 0.1822 @BOND 1 1 8 1 2 1 7 1 3 1 6 1 4 1 2 1 5 2 5 1 6 2 3 am 7 3 9 2 8 3 4 1 9 4 12 1 10 4 11 1 11 4 10 1 12 5 13 1 13 10 16 1 14 10 15 1 15 10 14 1 @SUBSTRUCTURE 1 AM15 1 @COMMENT COMMENT N-OH,N-Mepropionamide, ONC=O c CCC=O c @MOLECULE AM15D 16 15 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.0000 0.0000 0.0000 C.3 1 AM15 -0.2845 2 N1 0.0000 0.0000 1.4461 N.3 1 AM15 -0.3085 3 C3 1.0888 0.0000 2.2708 C.2 1 AM15 0.7500 4 C4 2.3173 -0.7439 1.8076 C.3 1 AM15 -0.4178 5 O1 -1.0652 0.8056 1.9169 O.3 1 AM15 -0.6082 6 H1 0.7470 -0.7058 -0.3587 H 1 AM15 0.1786 7 H2 -0.9853 -0.3266 -0.3346 H 1 AM15 0.2091 8 H3 0.2004 1.0012 -0.3955 H 1 AM15 0.1840 9 O2 0.9897 0.4995 3.4046 O.2 1 AM15 -0.6630 10 C2 2.1024 -2.2590 1.8270 C.3 1 AM15 -0.4927 11 H7 2.6283 -0.4083 0.8132 H 1 AM15 0.1852 12 H8 3.1058 -0.4638 2.5093 H 1 AM15 0.2218 13 H9 -0.7208 1.0372 2.8167 H 1 AM15 0.4994 14 H4 3.0298 -2.7810 1.5786 H 1 AM15 0.1793 15 H5 1.7855 -2.5789 2.8225 H 1 AM15 0.1925 16 H6 1.3340 -2.5658 1.1138 H 1 AM15 0.1746 @BOND 1 1 8 1 2 1 7 1 3 1 6 1 4 1 2 1 5 2 5 1 6 2 3 am 7 3 9 2 8 3 4 1 9 4 12 1 10 4 11 1 11 4 10 1 12 5 13 1 13 10 16 1 14 10 15 1 15 10 14 1 @SUBSTRUCTURE 1 AM15 1 @COMMENT COMMENT N-OH,N-Mepropionamide, ONC=O c CCC=O sk @MOLECULE AM16A 19 18 1 0 0 SMALL USER_CHARGES @ATOM 1 O1 0.0000 0.0000 0.0000 O.2 1 AM16 -0.6583 2 C2 0.0000 0.0000 1.2400 C.2 1 AM16 0.7649 3 N1 1.1528 0.0000 1.9623 N.3 1 AM16 -0.7912 4 C4 2.4583 -0.0007 1.3154 C.3 1 AM16 -0.2205 5 C5 2.8947 -1.4073 0.9049 C.2 1 AM16 0.7496 6 O2 3.7603 -2.0289 1.5303 O.2 1 AM16 -0.6395 7 N2 2.2467 -1.8879 -0.1871 N.3 1 AM16 -0.8076 8 C3 -1.2810 0.0695 2.0395 C.3 1 AM16 -0.5727 9 H2 1.1129 -0.1179 2.9660 H 1 AM16 0.4014 10 H3 1.4551 -1.3495 -0.5313 H 1 AM16 0.4497 11 C1 2.4542 -3.2528 -0.6327 C.3 1 AM16 -0.2755 12 H5 2.4030 0.6602 0.4456 H 1 AM16 0.2283 13 H6 3.1996 0.3822 2.0185 H 1 AM16 0.2211 14 H1 1.8522 -3.9683 -0.0617 H 1 AM16 0.1654 15 H4 2.1915 -3.3267 -1.6892 H 1 AM16 0.1705 16 H7 3.5063 -3.5048 -0.4990 H 1 AM16 0.2082 17 H8 -1.6351 1.1040 2.0532 H 1 AM16 0.2140 18 H9 -2.0359 -0.5397 1.5410 H 1 AM16 0.2167 19 H10 -1.1581 -0.2721 3.0702 H 1 AM16 0.1752 @BOND 1 1 2 2 2 2 3 am 3 2 8 1 4 3 4 1 5 3 9 1 6 4 5 1 7 4 12 1 8 4 13 1 9 5 6 2 10 5 7 am 11 7 10 1 12 7 11 1 13 8 19 1 14 8 18 1 15 8 17 1 16 11 16 1 17 11 15 1 18 11 14 1 @SUBSTRUCTURE 1 AM16 1 @COMMENT COMMENT GLYCINE DIPEPTIDE ANALOG, C7 @MOLECULE AM16B 19 18 1 0 0 SMALL USER_CHARGES @ATOM 1 O1 0.0000 0.0000 0.0000 O.2 1 AM16 -0.6403 2 C2 0.0000 0.0000 1.2355 C.2 1 AM16 0.7605 3 N1 1.1572 0.0000 1.9506 N.3 1 AM16 -0.8247 4 C4 2.4278 0.0773 1.2797 C.3 1 AM16 -0.1658 5 C5 3.5169 0.2508 2.3317 C.2 1 AM16 0.7681 6 O2 3.2500 0.3592 3.5335 O.2 1 AM16 -0.6508 7 N2 4.7802 0.2727 1.8334 N.3 1 AM16 -0.8014 8 C3 -1.2726 -0.0576 2.0531 C.3 1 AM16 -0.5727 9 H2 1.1873 0.0959 2.9600 H 1 AM16 0.4293 10 H3 4.9071 0.1895 0.8330 H 1 AM16 0.3915 11 C1 5.9479 0.4534 2.6775 C.3 1 AM16 -0.2898 12 H5 2.6137 -0.8276 0.6866 H 1 AM16 0.2079 13 H6 2.4428 0.9200 0.5756 H 1 AM16 0.2157 14 H1 6.6460 -0.3784 2.5542 H 1 AM16 0.1748 15 H4 6.4596 1.3916 2.4456 H 1 AM16 0.1747 16 H7 5.5973 0.4810 3.7083 H 1 AM16 0.2340 17 H8 -1.1301 0.2809 3.0823 H 1 AM16 0.1750 18 H9 -2.0266 0.5614 1.5649 H 1 AM16 0.2089 19 H10 -1.6405 -1.0872 2.0707 H 1 AM16 0.2051 @BOND 1 1 2 2 2 2 3 am 3 2 8 1 4 3 4 1 5 3 9 1 6 4 5 1 7 4 12 1 8 4 13 1 9 5 6 2 10 5 7 am 11 7 10 1 12 7 11 1 13 8 19 1 14 8 18 1 15 8 17 1 16 11 16 1 17 11 15 1 18 11 14 1 @SUBSTRUCTURE 1 AM16 1 @COMMENT COMMENT GLYCINE DIPEPTIDE, C5 @MOLECULE AM17A 22 21 1 0 0 SMALL USER_CHARGES @ATOM 1 O1 0.0000 0.0000 0.0000 O.2 1 AM17 -0.6609 2 C2 0.0000 0.0000 1.2407 C.2 1 AM17 0.7709 3 N1 1.1497 0.0000 1.9671 N.3 1 AM17 -0.7991 4 C4 2.4700 0.0102 1.3390 C.3 1 AM17 -0.0624 5 C5 2.8666 -1.4220 0.9512 C.2 1 AM17 0.7788 6 O2 3.6620 -2.0882 1.6231 O.2 1 AM17 -0.6478 7 N2 2.2611 -1.8704 -0.1784 N.3 1 AM17 -0.8150 8 C3 -1.2841 0.0670 2.0363 C.3 1 AM17 -0.5722 9 H2 1.1062 -0.1103 2.9731 H 1 AM17 0.3971 10 H4 1.4897 -1.3112 -0.5373 H 1 AM17 0.4495 11 C1 2.4112 -3.2518 -0.5977 C.3 1 AM17 -0.2765 12 H3 2.3693 0.6117 0.4293 H 1 AM17 0.2298 13 C13 3.4900 0.6265 2.2787 C.3 1 AM17 -0.4881 14 H5 4.4660 0.6730 1.7913 H 1 AM17 0.1910 15 H6 3.1840 1.6376 2.5597 H 1 AM17 0.1690 16 H7 3.6024 0.0087 3.1725 H 1 AM17 0.1896 17 H1 1.7569 -3.9269 -0.0349 H 1 AM17 0.1653 18 H8 2.1764 -3.3279 -1.6605 H 1 AM17 0.1708 19 H9 3.4445 -3.5550 -0.4287 H 1 AM17 0.2069 20 H10 -1.6559 1.0953 2.0230 H 1 AM17 0.2131 21 H11 -2.0278 -0.5664 1.5510 H 1 AM17 0.2155 22 H12 -1.1587 -0.2474 3.0753 H 1 AM17 0.1746 @BOND 1 1 2 2 2 2 8 1 3 2 3 am 4 3 9 1 5 3 4 1 6 4 13 1 7 4 12 1 8 4 5 1 9 5 7 am 10 5 6 2 11 7 11 1 12 7 10 1 13 8 22 1 14 8 21 1 15 8 20 1 16 11 19 1 17 11 18 1 18 11 17 1 19 13 16 1 20 13 15 1 21 13 14 1 @SUBSTRUCTURE 1 AM17 1 @COMMENT COMMENT ALANINE DIPEPTIDE, C7EQ @MOLECULE AM17B 22 21 1 0 0 SMALL USER_CHARGES @ATOM 1 O1 0.0000 0.0000 0.0000 O.2 1 AM17 -0.6461 2 C2 0.0000 0.0000 1.2365 C.2 1 AM17 0.7641 3 N1 1.1528 0.0000 1.9596 N.3 1 AM17 -0.8249 4 C4 2.4421 -0.0484 1.3095 C.3 1 AM17 -0.0309 5 C5 3.4393 -0.5728 2.3381 C.2 1 AM17 0.7868 6 O2 3.2110 -0.5053 3.5523 O.2 1 AM17 -0.6582 7 N2 4.5955 -1.0582 1.8161 N.3 1 AM17 -0.7990 8 C3 -1.2773 0.0476 2.0479 C.3 1 AM17 -0.5728 9 H2 1.1671 -0.0593 2.9725 H 1 AM17 0.4272 10 H4 4.6726 -1.1414 0.8109 H 1 AM17 0.3913 11 C1 5.6768 -1.5541 2.6489 C.3 1 AM17 -0.2891 12 H3 2.3695 -0.7406 0.4608 H 1 AM17 0.2156 13 C13 2.8670 1.3296 0.7924 C.3 1 AM17 -0.4824 14 H5 3.8323 1.2821 0.2789 H 1 AM17 0.1547 15 H6 2.1108 1.6884 0.0917 H 1 AM17 0.2161 16 H7 2.9473 2.0274 1.6303 H 1 AM17 0.1775 17 H1 5.7774 -2.6399 2.5633 H 1 AM17 0.1745 18 H8 6.6217 -1.0812 2.3702 H 1 AM17 0.1739 19 H9 5.4318 -1.2992 3.6791 H 1 AM17 0.2327 20 H10 -1.6608 1.0718 2.0508 H 1 AM17 0.2044 21 H11 -2.0195 -0.5877 1.5623 H 1 AM17 0.2089 22 H12 -1.1356 -0.2773 3.0814 H 1 AM17 0.1758 @BOND 1 1 2 2 2 2 8 1 3 2 3 am 4 3 9 1 5 3 4 1 6 4 13 1 7 4 12 1 8 4 5 1 9 5 7 am 10 5 6 2 11 7 11 1 12 7 10 1 13 8 22 1 14 8 21 1 15 8 20 1 16 11 19 1 17 11 18 1 18 11 17 1 19 13 16 1 20 13 15 1 21 13 14 1 @SUBSTRUCTURE 1 AM17 1 @COMMENT COMMENT ALANINE DIPEPTIDE, C5 @MOLECULE AM17C 22 21 1 0 0 SMALL USER_CHARGES @ATOM 1 O1 0.0000 0.0000 0.0000 O.2 1 AM17 -0.6657 2 C2 0.0000 0.0000 1.2414 C.2 1 AM17 0.7751 3 N1 1.1322 0.0000 1.9937 N.3 1 AM17 -0.8124 4 C4 2.5106 -0.0770 1.4909 C.3 1 AM17 -0.0496 5 C5 2.9926 1.2344 0.8543 C.2 1 AM17 0.7693 6 O2 3.9584 1.8466 1.3273 O.2 1 AM17 -0.6483 7 N2 2.3343 1.6259 -0.2618 N.3 1 AM17 -0.8212 8 C3 -1.2959 -0.0541 2.0224 C.3 1 AM17 -0.5752 9 H2 1.0216 0.0765 2.9964 H 1 AM17 0.3990 10 H4 1.4816 1.1298 -0.5139 H 1 AM17 0.4654 11 C1 2.6907 2.8718 -0.9148 C.3 1 AM17 -0.2672 12 H3 3.1383 -0.1783 2.3801 H 1 AM17 0.2222 13 C13 2.7337 -1.2861 0.5840 C.3 1 AM17 -0.4958 14 H5 3.7822 -1.3120 0.2737 H 1 AM17 0.1823 15 H6 2.5069 -2.2068 1.1290 H 1 AM17 0.1691 16 H7 2.1005 -1.2360 -0.3008 H 1 AM17 0.2141 17 H1 2.1453 2.9376 -1.8570 H 1 AM17 0.1681 18 H8 2.4455 3.7387 -0.2927 H 1 AM17 0.1721 19 H9 3.7639 2.8898 -1.1128 H 1 AM17 0.1937 20 H10 -1.1996 0.3392 3.0375 H 1 AM17 0.1754 21 H11 -2.0492 0.5182 1.4802 H 1 AM17 0.2180 22 H12 -1.6339 -1.0927 2.0805 H 1 AM17 0.2116 @BOND 1 1 2 2 2 2 8 1 3 2 3 am 4 3 9 1 5 3 4 1 6 4 13 1 7 4 12 1 8 4 5 1 9 5 7 am 10 5 6 2 11 7 11 1 12 7 10 1 13 8 22 1 14 8 21 1 15 8 20 1 16 11 19 1 17 11 18 1 18 11 17 1 19 13 16 1 20 13 15 1 21 13 14 1 @SUBSTRUCTURE 1 AM17 1 @COMMENT COMMENT ALANINE DIPEPTIDE, C7AX @MOLECULE AM17D 22 21 1 0 0 SMALL USER_CHARGES @ATOM 1 O1 0.0000 0.0000 0.0000 O.2 1 AM17 -0.6113 2 C2 0.0000 0.0000 1.2310 C.2 1 AM17 0.7548 3 N1 1.1619 0.0000 1.9734 N.3 1 AM17 -0.8303 4 C4 2.4445 -0.2841 1.3249 C.3 1 AM17 -0.0227 5 C5 3.5043 -0.5636 2.3817 C.2 1 AM17 0.7400 6 O2 4.3907 -1.4017 2.2139 O.2 1 AM17 -0.6235 7 N2 3.4061 0.1996 3.5169 N.3 1 AM17 -0.7939 8 C3 -1.2741 -0.0039 2.0509 C.3 1 AM17 -0.5861 9 H2 1.0754 -0.3184 2.9336 H 1 AM17 0.3918 10 H4 2.8294 1.0314 3.4656 H 1 AM17 0.3934 11 C1 4.4762 0.1639 4.5022 C.3 1 AM17 -0.2784 12 H3 2.3684 -1.1886 0.7103 H 1 AM17 0.2309 13 C13 2.9015 0.8806 0.4437 C.3 1 AM17 -0.4977 14 H5 3.8803 0.6489 0.0142 H 1 AM17 0.1865 15 H6 2.1816 1.0364 -0.3593 H 1 AM17 0.2326 16 H7 2.9806 1.7969 1.0361 H 1 AM17 0.1501 17 H1 5.3692 0.6965 4.1585 H 1 AM17 0.1770 18 H8 4.1188 0.6124 5.4304 H 1 AM17 0.1698 19 H9 4.7455 -0.8766 4.6801 H 1 AM17 0.2134 20 H10 -1.1691 0.5748 2.9722 H 1 AM17 0.1816 21 H11 -2.0775 0.4127 1.4435 H 1 AM17 0.2200 22 H12 -1.5386 -1.0328 2.3148 H 1 AM17 0.2019 @BOND 1 1 2 2 2 2 8 1 3 2 3 am 4 3 9 1 5 3 4 1 6 4 13 1 7 4 12 1 8 4 5 1 9 5 7 am 10 5 6 2 11 7 11 1 12 7 10 1 13 8 22 1 14 8 21 1 15 8 20 1 16 11 19 1 17 11 18 1 18 11 17 1 19 13 16 1 20 13 15 1 21 13 14 1 @SUBSTRUCTURE 1 AM17 1 @COMMENT COMMENT ALANINE DIPEPTIDE, ALPHA' @MOLECULE AM17E 22 21 1 0 0 SMALL USER_CHARGES @ATOM 1 O1 0.0000 0.0000 0.0000 O.2 1 AM17 -0.6085 2 C2 0.0000 0.0000 1.2300 C.2 1 AM17 0.7516 3 N1 1.1644 0.0000 1.9733 N.3 1 AM17 -0.8295 4 C4 2.4460 0.3113 1.3508 C.3 1 AM17 -0.0665 5 C5 3.5573 -0.6241 1.8357 C.2 1 AM17 0.7762 6 O2 4.7456 -0.2992 1.7552 O.2 1 AM17 -0.6453 7 N2 3.1324 -1.8190 2.3277 N.3 1 AM17 -0.7951 8 C3 -1.2730 -0.0051 2.0501 C.3 1 AM17 -0.5877 9 H2 1.0785 0.2237 2.9601 H 1 AM17 0.3848 10 H4 2.1435 -2.0215 2.2574 H 1 AM17 0.4041 11 C1 4.0690 -2.8687 2.6808 C.3 1 AM17 -0.2827 12 H3 2.2995 0.1106 0.2833 H 1 AM17 0.2657 13 C13 2.8394 1.7715 1.5387 C.3 1 AM17 -0.4775 14 H5 3.8069 1.9593 1.0718 H 1 AM17 0.2134 15 H6 2.0829 2.4188 1.0878 H 1 AM17 0.1742 16 H7 2.9261 2.0121 2.6032 H 1 AM17 0.1540 17 H1 3.7191 -3.3963 3.5708 H 1 AM17 0.1665 18 H8 4.2004 -3.5874 1.8651 H 1 AM17 0.1720 19 H9 5.0285 -2.3961 2.8884 H 1 AM17 0.2251 20 H10 -1.5490 1.0238 2.3014 H 1 AM17 0.2046 21 H11 -2.0717 -0.4384 1.4483 H 1 AM17 0.2212 22 H12 -1.1624 -0.5704 2.9792 H 1 AM17 0.1793 @BOND 1 1 2 2 2 2 8 1 3 2 3 am 4 3 9 1 5 3 4 1 6 4 13 1 7 4 12 1 8 4 5 1 9 5 7 am 10 5 6 2 11 7 11 1 12 7 10 1 13 8 22 1 14 8 21 1 15 8 20 1 16 11 19 1 17 11 18 1 18 11 17 1 19 13 16 1 20 13 15 1 21 13 14 1 @SUBSTRUCTURE 1 AM17 1 @COMMENT COMMENT ALANINE DIPEPTIDE, BETA-2 @MOLECULE AM17F 22 21 1 0 0 SMALL USER_CHARGES @ATOM 1 O1 0.0000 0.0000 0.0000 O.2 1 AM17 -0.6041 2 C2 0.0000 0.0000 1.2312 C.2 1 AM17 0.7367 3 N1 1.1713 0.0000 1.9588 N.3 1 AM17 -0.8195 4 C4 2.4390 -0.3577 1.3154 C.3 1 AM17 -0.0457 5 C5 2.8091 0.6412 0.2096 C.2 1 AM17 0.8001 6 O2 3.4902 0.2970 -0.7573 O.2 1 AM17 -0.6424 7 N2 2.4528 1.9338 0.4536 N.3 1 AM17 -0.7785 8 C3 -1.2691 0.0192 2.0568 C.3 1 AM17 -0.5878 9 H2 1.0923 -0.2090 2.9482 H 1 AM17 0.3861 10 H4 1.7186 2.0736 1.1354 H 1 AM17 0.3945 11 C1 2.6274 2.9318 -0.5875 C.3 1 AM17 -0.2819 12 H3 3.2071 -0.2397 2.0910 H 1 AM17 0.2080 13 C13 2.4629 -1.7887 0.7931 C.3 1 AM17 -0.4840 14 H5 3.4343 -2.0002 0.3446 H 1 AM17 0.2034 15 H6 2.2825 -2.4898 1.6135 H 1 AM17 0.1443 16 H7 1.6954 -1.9159 0.0288 H 1 AM17 0.2119 17 H1 1.8742 2.8328 -1.3766 H 1 AM17 0.1803 18 H8 2.5603 3.9258 -0.1418 H 1 AM17 0.1619 19 H9 3.6133 2.7978 -1.0314 H 1 AM17 0.2088 20 H10 -1.1599 0.6198 2.9639 H 1 AM17 0.1815 21 H11 -2.0755 0.4215 1.4437 H 1 AM17 0.2221 22 H12 -1.5318 -1.0026 2.3487 H 1 AM17 0.2042 @BOND 1 1 2 2 2 2 8 1 3 2 3 am 4 3 9 1 5 3 4 1 6 4 13 1 7 4 12 1 8 4 5 1 9 5 7 am 10 5 6 2 11 7 11 1 12 7 10 1 13 8 22 1 14 8 21 1 15 8 20 1 16 11 19 1 17 11 18 1 18 11 17 1 19 13 16 1 20 13 15 1 21 13 14 1 @SUBSTRUCTURE 1 AM17 1 @COMMENT COMMENT ALANINE DIPEPTIDE, ALPHA-L @MOLECULE AR23A 18 18 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.0000 0.0000 0.0000 C.2 1 AR23 0.0440 2 C2 0.0000 0.0000 1.3994 C.2 1 AR23 -0.2243 3 C3 1.1961 0.0000 2.1158 C.2 1 AR23 -0.1931 4 C4 2.4158 0.0088 1.4390 C.2 1 AR23 -0.2103 5 C5 2.4301 0.0112 0.0442 C.2 1 AR23 -0.1931 6 C6 1.2305 0.0115 -0.6664 C.2 1 AR23 -0.2244 7 C7 -1.2924 0.0619 -0.7696 C.3 1 AR23 -0.3424 8 H1 -0.9493 -0.0126 1.9330 H 1 AR23 0.1949 9 H2 1.1762 -0.0069 3.2030 H 1 AR23 0.1993 10 H3 3.3497 0.0060 1.9953 H 1 AR23 0.1980 11 H4 3.3766 0.0131 -0.4911 H 1 AR23 0.1993 12 H5 1.2478 0.0084 -1.7553 H 1 AR23 0.1949 13 H6 -2.0743 -0.4707 -0.2162 H 1 AR23 0.1693 14 C8 -1.7333 1.5055 -1.0212 C.3 1 AR23 -0.4689 15 H8 -1.1743 -0.4591 -1.7266 H 1 AR23 0.1693 16 H7 -0.9721 2.0441 -1.5921 H 1 AR23 0.1643 17 H9 -2.6728 1.5423 -1.5807 H 1 AR23 0.1589 18 H10 -1.8765 2.0325 -0.0740 H 1 AR23 0.1643 @BOND 1 1 7 1 2 1 6 1 3 1 2 2 4 2 8 1 5 2 3 1 6 3 9 1 7 3 4 2 8 4 10 1 9 4 5 1 10 5 11 1 11 5 6 2 12 6 12 1 13 7 15 1 14 7 14 1 15 7 13 1 16 14 18 1 17 14 17 1 18 14 16 1 @SUBSTRUCTURE 1 AR23 1 @COMMENT COMMENT ETHYLBENZENE, C-C-C-C SKEW @MOLECULE AR23T 18 18 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.0000 0.0000 0.0000 C.2 1 AR23 0.0399 2 C2 0.0000 0.0000 1.4018 C.2 1 AR23 -0.2244 3 C3 1.1897 0.0000 2.1247 C.2 1 AR23 -0.1934 4 C4 2.4139 0.0009 1.4535 C.2 1 AR23 -0.2104 5 C5 2.4297 0.0010 0.0609 C.2 1 AR23 -0.1937 6 C6 1.2327 0.0004 -0.6591 C.2 1 AR23 -0.2344 7 C7 -1.3261 -0.0004 -0.7294 C.3 1 AR23 -0.3215 8 H1 -0.9514 -0.0001 1.9324 H 1 AR23 0.1934 9 H2 1.1628 -0.0004 3.2117 H 1 AR23 0.1989 10 H3 3.3460 0.0015 2.0127 H 1 AR23 0.1976 11 H4 3.3774 0.0015 -0.4725 H 1 AR23 0.1981 12 H5 1.2722 0.0005 -1.7444 H 1 AR23 0.2023 13 H6 -1.9027 0.8738 -0.4015 H 1 AR23 0.1733 14 C8 -1.2463 -0.0004 -2.2510 C.3 1 AR23 -0.4968 15 H8 -1.9026 -0.8745 -0.4012 H 1 AR23 0.1734 16 H7 -0.7237 -0.8856 -2.6230 H 1 AR23 0.1648 17 H9 -2.2513 -0.0010 -2.6816 H 1 AR23 0.1680 18 H10 -0.7245 0.8852 -2.6231 H 1 AR23 0.1648 @BOND 1 1 2 2 2 1 6 1 3 1 7 1 4 2 3 1 5 2 8 1 6 3 4 2 7 3 9 1 8 4 5 1 9 4 10 1 10 5 6 2 11 5 11 1 12 6 12 1 13 7 13 1 14 7 14 1 15 7 15 1 16 14 16 1 17 14 17 1 18 14 18 1 @SUBSTRUCTURE 1 AR23 1 @COMMENT COMMENT ETHYLBENZENE, C-C-C-C =0 DEG @MOLECULE CA01A 5 4 1 0 0 SMALL USER_CHARGES @ATOM 1 O1 0.0000 0.0000 0.0000 O.2 1 METI -0.5272 2 C2 0.0000 0.0000 1.2124 C.2 1 METI 0.5423 3 O3 1.1048 0.0000 1.9891 O.3 1 METI -0.6744 4 H4 -0.8929 0.0000 1.8481 H 1 METI 0.1918 5 H5 1.8682 0.0000 1.3746 H 1 METI 0.4675 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 @SUBSTRUCTURE 1 METI 1 @COMMENT COMMENT CIS-METHANOIC ACID @MOLECULE CA01B 5 4 1 0 0 SMALL USER_CHARGES @ATOM 1 O1 0.0000 0.0000 0.0000 O.2 1 METI -0.4950 2 C2 0.0000 0.0000 1.2061 C.2 1 METI 0.5415 3 O3 1.1438 0.0000 1.9347 O.3 1 METI -0.6640 4 H4 -0.9170 -0.0001 1.8205 H 1 METI 0.1559 5 H5 0.9181 0.0010 2.8825 H 1 METI 0.4616 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 @SUBSTRUCTURE 1 METI 1 @COMMENT COMMENT TRANS-METHANOIC ACID @MOLECULE CA02A 8 7 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.0000 0.0000 0.0000 C.3 1 ETHI -0.5681 2 C2 0.0000 0.0000 1.5003 C.2 1 ETHI 0.7442 3 O3 1.2708 0.0000 1.9877 O.3 1 ETHI -0.7024 4 O4 -0.9792 0.0007 2.2226 O.2 1 ETHI -0.5688 5 H5 0.5185 0.8878 -0.3686 H 1 ETHI 0.2080 6 H6 0.5383 -0.8755 -0.3694 H 1 ETHI 0.2078 7 H7 -1.0271 -0.0108 -0.3598 H 1 ETHI 0.2123 8 H8 1.1762 0.0011 2.9621 H 1 ETHI 0.4669 @BOND 1 1 2 1 2 2 3 1 3 2 4 2 4 5 1 1 5 6 1 1 6 7 1 1 7 8 3 1 @SUBSTRUCTURE 1 ETHI 1 @COMMENT COMMENT CIS-ETHANOIC ACID @MOLECULE CA02B 8 7 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.0000 0.0000 0.0000 C.3 1 ETHI -0.6234 2 C2 0.0000 0.0000 1.5112 C.2 1 ETHI 0.7741 3 O3 1.2377 0.0000 2.0911 O.3 1 ETHI -0.7024 4 O4 -0.9922 0.0004 2.2045 O.2 1 ETHI -0.5366 5 H5 0.5147 0.8861 -0.3828 H 1 ETHI 0.1984 6 H6 0.5154 -0.8856 -0.3828 H 1 ETHI 0.1983 7 H7 -1.0288 -0.0004 -0.3544 H 1 ETHI 0.2309 8 H8 1.9246 -0.0002 1.4014 H 1 ETHI 0.4607 @BOND 1 1 2 1 2 2 3 1 3 2 4 2 4 5 1 1 5 6 1 1 6 7 1 1 7 8 3 1 @SUBSTRUCTURE 1 ETHI 1 @COMMENT COMMENT TRANS-ETHANOIC ACID @MOLECULE CA03A 11 10 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.0000 0.0000 0.0000 C.3 1 PRPI -0.4783 2 C2 0.0000 0.0000 1.5201 C.3 1 PRPI -0.4128 3 C3 1.3914 0.0000 2.0926 C.2 1 PRPI 0.7697 4 O4 1.3644 -0.0012 3.4532 O.3 1 PRPI -0.7141 5 O5 2.4304 0.0013 1.4572 O.2 1 PRPI -0.5756 6 H6 0.5141 0.8811 -0.3875 H 1 PRPI 0.1828 7 H7 0.5149 -0.8807 -0.3875 H 1 PRPI 0.1827 8 H8 -1.0242 -0.0005 -0.3799 H 1 PRPI 0.1663 9 H9 -0.5238 -0.8729 1.9243 H 1 PRPI 0.2064 10 H10 -0.5232 0.8734 1.9241 H 1 PRPI 0.2064 11 H11 2.3029 -0.0010 3.7331 H 1 PRPI 0.4664 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 3 5 2 5 6 1 1 6 7 1 1 7 8 1 1 8 9 2 1 9 10 2 1 10 11 4 1 @SUBSTRUCTURE 1 PRPI 1 @COMMENT COMMENT PROPANOIC ACID, C-C-C=O CIS @MOLECULE CA03B 11 10 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.0000 0.0000 0.0000 C.3 1 PRPI -0.4995 2 C2 0.0000 0.0000 1.5294 C.3 1 PRPI -0.3985 3 C3 1.3927 0.0000 2.0953 C.2 1 PRPI 0.7586 4 O4 2.0854 -1.1048 1.7007 O.3 1 PRPI -0.7089 5 O5 1.8835 0.8566 2.8085 O.2 1 PRPI -0.5748 6 H6 0.5303 0.8738 -0.3870 H 1 PRPI 0.1768 7 H7 0.4851 -0.8970 -0.3871 H 1 PRPI 0.1928 8 H8 -1.0245 0.0319 -0.3778 H 1 PRPI 0.1776 9 H9 -0.5171 -0.8902 1.9024 H 1 PRPI 0.2005 10 H10 -0.5061 0.8812 1.9276 H 1 PRPI 0.2087 11 H11 2.9731 -1.0127 2.1040 H 1 PRPI 0.4668 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 3 5 2 5 6 1 1 6 7 1 1 7 8 1 1 8 9 2 1 9 10 2 1 10 11 4 1 @SUBSTRUCTURE 1 PRPI 1 @COMMENT COMMENT PROPANOIC ACID, C-C-C=O SKEW @MOLECULE CA04A 7 6 1 0 0 SMALL USER_CHARGES @ATOM 1 O1 0.0000 0.0000 0.0000 O.2 1 CA04 -0.4258 2 C2 0.0000 0.0000 1.2180 C.2 1 CA04 0.2470 3 C3 1.2672 0.0000 2.0588 C.2 1 CA04 0.7039 4 O4 1.2290 -0.0057 3.2769 O.2 1 CA04 -0.5431 5 O5 2.3828 0.0067 1.3106 O.3 1 CA04 -0.6756 6 H6 3.1328 0.0040 1.9416 H 1 CA04 0.4777 7 H7 -0.9182 -0.0009 1.8297 H 1 CA04 0.2159 @BOND 1 1 2 2 2 2 7 1 3 2 3 1 4 3 5 1 5 3 4 2 6 5 6 1 @SUBSTRUCTURE 1 CA04 1 @COMMENT COMMENT GLYOXYLIC ACID, O=C-C=O TRANS, O=C-O-H CIS @MOLECULE CA04B 7 6 1 0 0 SMALL USER_CHARGES @ATOM 1 O1 0.0000 0.0000 0.0000 O.2 1 CA04 -0.4780 2 C2 0.0000 0.0000 1.2252 C.2 1 CA04 0.2327 3 C3 1.3107 0.0000 2.0013 C.2 1 CA04 0.7325 4 O4 1.3384 0.0006 3.2152 O.2 1 CA04 -0.5201 5 O5 2.3932 -0.0007 1.2091 O.3 1 CA04 -0.7045 6 H6 2.0642 -0.0009 0.2823 H 1 CA04 0.5004 7 H7 -0.9164 -0.0006 1.8335 H 1 CA04 0.2371 @BOND 1 1 2 2 2 2 3 1 3 2 7 1 4 3 4 2 5 3 5 1 6 5 6 1 @SUBSTRUCTURE 1 CA04 1 @COMMENT COMMENT GLYOXYLIC ACID, O=C-C=O TRANS, O=C-O-H TRANS @MOLECULE CA05A 9 8 1 0 0 SMALL USER_CHARGES @ATOM 1 O1 0.0000 0.0000 0.0000 O.2 1 CA05 -0.5870 2 C2 0.0000 0.0000 1.2197 C.2 1 CA05 0.7213 3 O3 1.1167 0.0000 1.9758 O.3 1 CA05 -0.6987 4 H4 1.8723 0.0023 1.3521 H 1 CA05 0.4771 5 C5 -1.2571 0.0191 2.0547 C.3 1 CA05 -0.0382 6 H6 -1.2558 0.9438 2.6477 H 1 CA05 0.1970 7 H7 -1.2249 -0.8198 2.7591 H 1 CA05 0.2027 8 O8 -2.4010 -0.0690 1.2385 O.3 1 CA05 -0.7494 9 H9 -2.0810 0.0069 0.3193 H 1 CA05 0.4751 @BOND 1 1 2 2 2 2 5 1 3 2 3 1 4 3 4 1 5 5 8 1 6 5 7 1 7 5 6 1 8 8 9 1 @SUBSTRUCTURE 1 CA05 1 @COMMENT COMMENT GLYCOLIC ACID, O=C-C-O CIS @MOLECULE CA05B 9 8 1 0 0 SMALL USER_CHARGES @ATOM 1 O1 0.0000 0.0000 0.0000 O.2 1 CA05 -0.5618 2 C2 0.0000 0.0000 1.2150 C.2 1 CA05 0.7421 3 O3 1.1347 0.0000 1.9657 O.3 1 CA05 -0.7252 4 H4 1.8799 -0.0186 1.3305 H 1 CA05 0.4763 5 C5 -1.2291 0.0800 2.0949 C.3 1 CA05 -0.0780 6 H6 -2.0396 -0.4458 1.5897 H 1 CA05 0.2222 7 H7 -1.5089 1.1430 2.1589 H 1 CA05 0.1903 8 O8 -1.0650 -0.5097 3.3680 O.3 1 CA05 -0.7276 9 H9 -0.2417 -0.1543 3.7444 H 1 CA05 0.4618 @BOND 1 1 2 2 2 2 3 1 3 2 5 1 4 3 4 1 5 5 6 1 6 5 7 1 7 5 8 1 8 8 9 1 @SUBSTRUCTURE 1 CA05 1 @COMMENT COMMENT GLYCOLIC ACID, O=C-C-O SKEW @MOLECULE CA07A 9 8 1 0 0 SMALL USER_CHARGES @ATOM 1 O1 0.0000 0.0000 0.0000 O.2 1 PPEN -0.5854 2 C2 0.0000 0.0000 1.2204 C.2 1 PPEN 0.7819 3 C3 1.2213 0.0000 2.0496 C.2 1 PPEN -0.2613 4 C4 1.2110 0.0001 3.3877 C.2 1 PPEN -0.3433 5 O5 -1.1465 0.0000 1.9532 O.3 1 PPEN -0.7267 6 H6 -1.8697 0.0000 1.2939 H 1 PPEN 0.4699 7 H7 0.2825 0.0001 3.9465 H 1 PPEN 0.2295 8 H8 2.1368 0.0001 3.9530 H 1 PPEN 0.2049 9 H9 2.1456 0.0000 1.4815 H 1 PPEN 0.2305 @BOND 1 1 2 2 2 2 5 1 3 2 3 1 4 3 9 1 5 3 4 2 6 4 8 1 7 4 7 1 8 5 6 1 @SUBSTRUCTURE 1 PPEN 1 @COMMENT COMMENT PROPENOIC ACID, C=C-C=O TRANS @MOLECULE CA07B 9 8 1 0 0 SMALL USER_CHARGES @ATOM 1 O1 0.0000 0.0000 0.0000 O.2 1 PPEN -0.5934 2 C2 0.0000 0.0000 1.2193 C.2 1 PPEN 0.7764 3 C3 1.1937 0.0000 2.0931 C.2 1 PPEN -0.2645 4 C4 2.4175 -0.0002 1.5540 C.2 1 PPEN -0.3340 5 O5 -1.1421 0.0002 1.9568 O.3 1 PPEN -0.7199 6 H6 -1.8743 -0.0003 1.3067 H 1 PPEN 0.4683 7 H7 2.5403 -0.0004 0.4759 H 1 PPEN 0.2340 8 H8 3.3102 -0.0002 2.1692 H 1 PPEN 0.2040 9 H9 1.0271 0.0002 3.1650 H 1 PPEN 0.2290 @BOND 1 1 2 2 2 2 3 1 3 2 5 1 4 3 4 2 5 3 9 1 6 4 7 1 7 4 8 1 8 5 6 1 @SUBSTRUCTURE 1 PPEN 1 @COMMENT COMMENT PROPENOIC ACID, C=C-C=O CIS @MOLECULE CA08A 8 7 1 0 0 SMALL USER_CHARGES @ATOM 1 O1 0.0000 0.0000 0.0000 O.3 1 CA08 -0.6904 2 C2 0.0000 0.0000 1.3301 C.2 1 CA08 0.7352 3 C3 1.4085 0.0000 1.9379 C.2 1 CA08 0.7352 4 O4 1.4085 -0.0002 3.2680 O.3 1 CA08 -0.6904 5 O5 2.4020 0.0002 1.2318 O.2 1 CA08 -0.5558 6 O6 -0.9935 -0.0001 2.0362 O.2 1 CA08 -0.5558 7 H7 0.9447 0.0002 -0.2783 H 1 CA08 0.5109 8 H8 0.4638 -0.0003 3.5463 H 1 CA08 0.5109 @BOND 1 1 2 1 2 1 7 1 3 2 3 1 4 2 6 2 5 3 4 1 6 3 5 2 7 4 8 1 @SUBSTRUCTURE 1 CA08 1 @COMMENT COMMENT OXALIC ACID, HOC=O TRANS, TRANS @MOLECULE CA08B 8 7 1 0 0 SMALL USER_CHARGES @ATOM 1 O1 0.0000 0.0000 0.0000 O.3 1 CA08 -0.6762 2 C2 0.0000 0.0000 1.3447 C.2 1 CA08 0.7202 3 C3 1.4361 0.0000 1.8649 C.2 1 CA08 0.7202 4 O4 1.4361 0.0030 3.2095 O.3 1 CA08 -0.6762 5 O5 2.4248 -0.0023 1.1595 O.2 1 CA08 -0.5239 6 O6 -0.9887 0.0000 2.0500 O.2 1 CA08 -0.5239 7 H7 -0.9434 -0.0002 -0.2659 H 1 CA08 0.4800 8 H8 2.3794 0.0024 3.4754 H 1 CA08 0.4800 @BOND 1 1 2 1 2 1 7 1 3 2 3 1 4 2 6 2 5 3 4 1 6 3 5 2 7 4 8 1 @SUBSTRUCTURE 1 CA08 1 @COMMENT COMMENT OXALIC ACID, HOC=O CIS, CIS @MOLECULE CA08C 8 7 1 0 0 SMALL USER_CHARGES @ATOM 1 O1 0.0000 0.0000 0.0000 O.3 1 CA08 -0.7067 2 C2 0.0000 0.0000 1.3426 C.2 1 CA08 0.7568 3 C3 1.4297 0.0000 1.8974 C.2 1 CA08 0.6990 4 O4 1.4631 -0.0002 3.2297 O.3 1 CA08 -0.6602 5 O5 2.4049 -0.0001 1.1585 O.2 1 CA08 -0.5766 6 O6 -0.9947 0.0000 2.0310 O.2 1 CA08 -0.5027 7 H7 0.9380 0.0001 -0.2914 H 1 CA08 0.5048 8 H8 2.4096 -0.0002 3.4867 H 1 CA08 0.4856 @BOND 1 1 7 1 2 1 2 1 3 2 6 2 4 2 3 1 5 3 5 2 6 3 4 1 7 4 8 1 @SUBSTRUCTURE 1 CA08 1 @COMMENT COMMENT OXALIC ACID, HOC=O CIS, TRANS @MOLECULE CA09A 10 9 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.0000 0.0000 0.0000 C.3 1 CA09 -0.5615 2 C2 0.0000 0.0000 1.4924 C.2 1 CA09 0.4339 3 C3 1.3690 0.0000 2.1905 C.2 1 CA09 0.7477 4 O4 1.2689 0.0005 3.5275 O.3 1 CA09 -0.7108 5 O5 -1.0061 0.0000 2.2012 O.2 1 CA09 -0.5419 6 O6 2.4195 -0.0006 1.5793 O.2 1 CA09 -0.5327 7 H7 0.5398 -0.8769 -0.3675 H 1 CA09 0.2216 8 H8 -1.0256 0.0006 -0.3676 H 1 CA09 0.2184 9 H9 0.5403 0.8766 -0.3676 H 1 CA09 0.2216 10 H10 0.3040 0.0014 3.7253 H 1 CA09 0.5037 @BOND 1 1 2 1 2 1 7 1 3 1 8 1 4 1 9 1 5 2 3 1 6 2 5 2 7 3 4 1 8 3 6 2 9 4 10 1 @SUBSTRUCTURE 1 CA09 1 @COMMENT COMMENT PYRUVIC ACID, H-O-C=0 TRANS @MOLECULE CA09B 10 9 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.0000 0.0000 0.0000 C.3 1 CA09 -0.5605 2 C2 0.0000 0.0000 1.5005 C.2 1 CA09 0.4474 3 C3 1.3916 0.0000 2.1436 C.2 1 CA09 0.7157 4 O4 1.3308 -0.0006 3.4866 O.3 1 CA09 -0.6773 5 O5 -1.0039 -0.0001 2.1985 O.2 1 CA09 -0.4823 6 O6 2.4244 0.0004 1.4940 O.2 1 CA09 -0.5535 7 H7 0.5330 0.8776 -0.3753 H 1 CA09 0.2108 8 H8 0.5330 -0.8776 -0.3754 H 1 CA09 0.2108 9 H9 -1.0295 -0.0001 -0.3568 H 1 CA09 0.2140 10 H10 2.2613 -0.0008 3.7949 H 1 CA09 0.4749 @BOND 1 1 9 1 2 1 8 1 3 1 7 1 4 1 2 1 5 2 5 2 6 2 3 1 7 3 6 2 8 3 4 1 9 4 10 1 @SUBSTRUCTURE 1 CA09 1 @COMMENT COMMENT PYRUVIC ACID, H-O-C=O CIS @MOLECULE CE01A 8 7 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.0000 0.0000 0.0000 C.2 1 MEFR 0.5563 2 O2 0.0000 0.0000 1.3451 O.3 1 MEFR -0.5858 3 C3 1.3180 0.0000 1.9312 C.3 1 MEFR -0.1910 4 O4 0.9857 0.0006 -0.7094 O.2 1 MEFR -0.5392 5 H5 -1.0369 -0.0005 -0.3595 H 1 MEFR 0.1919 6 H6 1.8682 -0.8901 1.6245 H 1 MEFR 0.1897 7 H7 1.8692 0.8887 1.6223 H 1 MEFR 0.1898 8 H8 1.1510 0.0014 3.0056 H 1 MEFR 0.1883 @BOND 1 1 2 1 2 2 3 1 3 1 4 2 4 5 1 1 5 6 3 1 6 7 3 1 7 8 3 1 @SUBSTRUCTURE 1 MEFR 1 @COMMENT COMMENT CIS-METHYL FORMATE @MOLECULE CE01B 8 7 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.0000 0.0000 0.0000 C.2 1 MEFR 0.5714 2 O2 0.0000 0.0000 1.3526 O.3 1 MEFR -0.5719 3 C3 1.2731 0.0000 2.0112 C.3 1 MEFR -0.1848 4 O4 -1.0158 -0.0054 -0.6527 O.2 1 MEFR -0.5130 5 H5 1.0153 0.0064 -0.4358 H 1 MEFR 0.1501 6 H6 1.3487 -0.9068 2.6120 H 1 MEFR 0.1924 7 H7 2.0959 0.0310 1.2907 H 1 MEFR 0.1621 8 H8 1.3211 0.8773 2.6565 H 1 MEFR 0.1936 @BOND 1 1 2 1 2 2 3 1 3 1 4 2 4 5 1 1 5 6 3 1 6 7 3 1 7 8 3 1 @SUBSTRUCTURE 1 MEFR 1 @COMMENT COMMENT TRANS-METHYL FORMATE @MOLECULE CE01J 8 7 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.0000 0.0000 0.0000 C.2 1 MEFR 0.5762 2 O2 0.0000 0.0000 1.3521 O.3 1 MEFR -0.5702 3 C3 1.3002 0.0000 1.9637 C.3 1 MEFR -0.2056 4 O4 -1.0168 0.0000 -0.6527 O.2 1 MEFR -0.5132 5 H5 1.0145 0.0000 -0.4384 H 1 MEFR 0.1499 6 H6 1.8635 -0.8953 1.6892 H 1 MEFR 0.1762 7 H7 1.8635 0.8954 1.6893 H 1 MEFR 0.1762 8 H8 1.1161 0.0000 3.0356 H 1 MEFR 0.2105 @BOND 1 1 2 1 2 2 3 1 3 1 4 2 4 5 1 1 5 6 3 1 6 7 3 1 7 8 3 1 @SUBSTRUCTURE 1 MEFR 1 @COMMENT COMMENT TRANS-METHYL FORMATE, H8-C3-O2-C1 = 180 @MOLECULE CE01K 8 7 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.0000 0.0000 0.0000 C.2 1 MEFR 0.5734 2 O2 0.0000 0.0000 1.3521 O.3 1 MEFR -0.5708 3 C3 1.2850 0.0000 1.9903 C.3 1 MEFR -0.1934 4 O4 -1.0143 -0.0659 -0.6527 O.2 1 MEFR -0.5129 5 H5 1.0121 0.0777 -0.4367 H 1 MEFR 0.1492 6 H6 1.6109 -1.0261 2.1749 H 1 MEFR 0.1841 7 H7 2.0310 0.5217 1.3843 H 1 MEFR 0.1664 8 H8 1.1575 0.5221 2.9367 H 1 MEFR 0.2040 @BOND 1 1 2 1 2 2 3 1 3 1 4 2 4 5 1 1 5 6 3 1 6 7 3 1 7 8 3 1 @SUBSTRUCTURE 1 MEFR 1 @COMMENT COMMENT TRANS-METHYL FORMATE H8-C3-O2-C1 = 150 @MOLECULE CE01L 8 7 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.0000 0.0000 0.0000 C.2 1 MEFR 0.5714 2 O2 0.0000 0.0000 1.3525 O.3 1 MEFR -0.5717 3 C3 1.2732 0.0000 2.0108 C.3 1 MEFR -0.1848 4 O4 -1.0158 0.0011 -0.6529 O.2 1 MEFR -0.5131 5 H5 1.0154 -0.0013 -0.4358 H 1 MEFR 0.1501 6 H6 1.3310 -0.8879 2.6410 H 1 MEFR 0.1932 7 H7 2.0960 -0.0092 1.2897 H 1 MEFR 0.1621 8 H8 1.3391 0.8967 2.6277 H 1 MEFR 0.1928 @BOND 1 1 2 1 2 2 3 1 3 1 4 2 4 5 1 1 5 6 3 1 6 7 3 1 7 8 3 1 @SUBSTRUCTURE 1 MEFR 1 @COMMENT COMMENT TRANS-METHYL FORMATE H8-C3-O2-C1 = 120 @MOLECULE CE02A 11 10 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.0000 0.0000 0.0000 C.3 1 MEPR -0.6163 2 C2 0.0000 0.0000 1.5102 C.2 1 MEPR 0.7887 3 O3 1.2063 0.0000 2.1485 O.3 1 MEPR -0.6056 4 C4 2.4202 -0.0002 1.3908 C.3 1 MEPR -0.1873 5 O5 -1.0115 0.0001 2.1813 O.2 1 MEPR -0.5480 6 H6 0.5071 -0.8825 -0.3979 H 1 MEPR 0.1979 7 H7 -1.0374 -0.0017 -0.3291 H 1 MEPR 0.2297 8 H8 0.5041 0.8843 -0.3978 H 1 MEPR 0.1980 9 H9 3.2160 0.0038 2.1336 H 1 MEPR 0.2070 10 H10 2.5109 -0.8965 0.7720 H 1 MEPR 0.1680 11 H11 2.5077 0.8920 0.7658 H 1 MEPR 0.1679 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 2 5 2 5 6 1 1 6 7 1 1 7 8 1 1 8 9 4 1 9 10 4 1 10 11 4 1 @SUBSTRUCTURE 1 MEPR 1 @COMMENT COMMENT TRANS-METHYL ACETATE @MOLECULE CE02B 11 10 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.0000 0.0000 0.0000 C.3 1 MEPR -0.5623 2 C2 0.0000 0.0000 1.5028 C.2 1 MEPR 0.7729 3 O3 1.2704 0.0000 1.9779 O.3 1 MEPR -0.6157 4 C4 1.3586 0.0041 3.4146 C.3 1 MEPR -0.1834 5 O5 -0.9851 0.0020 2.2196 O.2 1 MEPR -0.5809 6 H6 0.5057 0.8947 -0.3699 H 1 MEPR 0.2039 7 H7 -1.0277 -0.0230 -0.3591 H 1 MEPR 0.2080 8 H8 0.5481 -0.8683 -0.3718 H 1 MEPR 0.2037 9 H9 0.8770 0.8931 3.8239 H 1 MEPR 0.1855 10 H10 0.8798 -0.8842 3.8286 H 1 MEPR 0.1855 11 H11 2.4243 0.0063 3.6338 H 1 MEPR 0.1829 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 2 5 2 5 6 1 1 6 7 1 1 7 8 1 1 8 9 4 1 9 10 4 1 10 11 4 1 @SUBSTRUCTURE 1 MEPR 1 @COMMENT COMMENT CIS-METHYL ACETATE @MOLECULE CE05A 9 8 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.0000 0.0000 0.0000 C.2 1 CE05 -0.4503 2 C2 0.0000 0.0000 1.3297 C.2 1 CE05 0.1555 3 O3 1.2195 0.0000 2.0065 O.3 1 CE05 -0.5921 4 C4 1.1716 0.0000 3.3647 C.2 1 CE05 0.5599 5 O5 0.1730 0.0000 4.0499 O.2 1 CE05 -0.5261 6 H6 -0.9410 0.0000 -0.5338 H 1 CE05 0.1952 7 H7 0.9217 0.0000 -0.5685 H 1 CE05 0.2022 8 H8 -0.8772 0.0000 1.9646 H 1 CE05 0.2530 9 H9 2.2006 0.0000 3.7434 H 1 CE05 0.2028 @BOND 1 1 7 1 2 1 6 1 3 1 2 2 4 2 8 1 5 2 3 1 6 3 4 1 7 4 9 1 8 4 5 2 @SUBSTRUCTURE 1 CE05 1 @COMMENT COMMENT VINYL FORMATE, C=C-O-C TRANS @MOLECULE CE05B 9 8 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.0000 0.0000 0.0000 C.2 1 CE05 -0.4353 2 C2 0.0000 0.0000 1.3342 C.2 1 CE05 0.1467 3 O3 1.0777 0.0000 2.2194 O.3 1 CE05 -0.6040 4 C4 2.3685 0.0008 1.7995 C.2 1 CE05 0.5668 5 O5 2.7776 0.0013 0.6599 O.2 1 CE05 -0.5185 6 H6 -0.9666 0.0003 -0.4892 H 1 CE05 0.1872 7 H7 0.8909 -0.0005 -0.6054 H 1 CE05 0.2503 8 H8 -0.9099 0.0005 1.9224 H 1 CE05 0.2105 9 H9 3.0044 0.0009 2.6938 H 1 CE05 0.1963 @BOND 1 1 2 2 2 1 6 1 3 1 7 1 4 2 3 1 5 2 8 1 6 3 4 1 7 4 5 2 8 4 9 1 @SUBSTRUCTURE 1 CE05 1 @COMMENT COMMENT VINYL FORMATE, C=C-O-C CIS @MOLECULE CE06A 11 10 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.0000 0.0000 0.0000 C.2 1 CE06 0.5595 2 O2 0.0000 0.0000 1.3447 O.3 1 CE06 -0.6000 3 C3 1.3188 0.0000 1.9473 C.3 1 CE06 -0.0116 4 O4 0.9840 -0.0004 -0.7128 O.2 1 CE06 -0.5414 5 H5 -1.0373 0.0005 -0.3603 H 1 CE06 0.1902 6 H6 1.8616 -0.8838 1.6024 H 1 CE06 0.1863 7 H7 1.8623 0.8831 1.6017 H 1 CE06 0.1863 8 C2 1.1127 0.0010 3.4424 C.3 1 CE06 -0.4971 9 H1 2.0804 0.0006 3.9509 H 1 CE06 0.1694 10 H2 0.5574 0.8879 3.7531 H 1 CE06 0.1793 11 H3 0.5562 -0.8851 3.7536 H 1 CE06 0.1793 @BOND 1 1 5 1 2 1 4 2 3 1 2 1 4 2 3 1 5 3 8 1 6 3 7 1 7 3 6 1 8 8 11 1 9 8 10 1 10 8 9 1 @SUBSTRUCTURE 1 CE06 1 @COMMENT COMMENT CIS-ETHYL FORMATE, C-O-C-C ANTI @MOLECULE CE06B 11 10 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.0000 0.0000 0.0000 C.2 1 CE06 0.5602 2 O2 0.0000 0.0000 1.3454 O.3 1 CE06 -0.6000 3 C3 1.3140 0.0000 1.9626 C.3 1 CE06 -0.0222 4 O4 0.9789 0.0041 -0.7202 O.2 1 CE06 -0.5443 5 H5 -1.0386 0.0009 -0.3561 H 1 CE06 0.1898 6 H6 1.9652 0.6745 1.4035 H 1 CE06 0.1998 7 H7 1.1366 0.4073 2.9584 H 1 CE06 0.1848 8 C2 1.8812 -1.4019 2.0194 C.3 1 CE06 -0.5081 9 H1 2.8302 -1.3979 2.5632 H 1 CE06 0.1672 10 H2 1.1891 -2.0709 2.5348 H 1 CE06 0.1744 11 H3 2.0620 -1.7789 1.0121 H 1 CE06 0.1984 @BOND 1 1 5 1 2 1 4 2 3 1 2 1 4 2 3 1 5 3 8 1 6 3 7 1 7 3 6 1 8 8 11 1 9 8 10 1 10 8 9 1 @SUBSTRUCTURE 1 CE06 1 @COMMENT COMMENT CIS-ETHYL FORMATE, C-O-C-C GAUCHE @MOLECULE CE07A 14 13 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.0000 0.0000 0.0000 C.2 1 CE08 0.5630 2 O2 0.0000 0.0000 1.3448 O.3 1 CE08 -0.6128 3 C3 1.3138 0.0000 1.9816 C.3 1 CE08 0.1363 4 O4 0.9765 0.0038 -0.7242 O.2 1 CE08 -0.5459 5 H5 -1.0394 -0.0087 -0.3556 H 1 CE08 0.1884 6 H6 1.9691 -0.6395 1.3837 H 1 CE08 0.2017 7 C4 1.8523 1.4164 2.0084 C.3 1 CE08 -0.4998 8 C2 1.0910 -0.5885 3.3572 C.3 1 CE08 -0.4828 9 H1 2.0394 -0.6427 3.8985 H 1 CE08 0.1662 10 H2 0.3989 0.0360 3.9276 H 1 CE08 0.1738 11 H3 0.6729 -1.5947 3.2833 H 1 CE08 0.1788 12 H4 2.8183 1.4412 2.5208 H 1 CE08 0.1651 13 H7 1.9903 1.7923 0.9934 H 1 CE08 0.1994 14 H8 1.1570 2.0688 2.5431 H 1 CE08 0.1685 @BOND 1 1 2 1 2 1 4 2 3 1 5 1 4 2 3 1 5 3 6 1 6 3 7 1 7 3 8 1 8 7 14 1 9 7 13 1 10 7 12 1 11 8 9 1 12 8 10 1 13 8 11 1 @SUBSTRUCTURE 1 CE08 1 @COMMENT COMMENT ISOPROPYL FORMATE, C-C-O-C = G, A @MOLECULE CE07B 14 13 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.0000 0.0000 0.0000 C.2 1 CE08 0.5684 2 O2 0.0000 0.0000 1.3424 O.3 1 CE08 -0.6227 3 C3 1.2795 0.0000 2.0528 C.3 1 CE08 0.1628 4 O4 0.9618 0.0002 -0.7444 O.2 1 CE08 -0.5496 5 H5 -1.0442 -0.0003 -0.3442 H 1 CE08 0.1857 6 H6 0.9417 0.0009 3.0926 H 1 CE08 0.1846 7 C4 2.0581 -1.2753 1.7856 C.3 1 CE08 -0.5142 8 C2 2.0595 1.2740 1.7833 C.3 1 CE08 -0.5143 9 H1 2.9094 1.3275 2.4699 H 1 CE08 0.1644 10 H2 2.4307 1.2950 0.7591 H 1 CE08 0.2113 11 H3 1.4259 2.1479 1.9540 H 1 CE08 0.1741 12 H4 2.9081 -1.3286 2.4721 H 1 CE08 0.1644 13 H7 1.4236 -2.1481 1.9580 H 1 CE08 0.1741 14 H8 2.4291 -1.2986 0.7614 H 1 CE08 0.2111 @BOND 1 1 2 1 2 1 4 2 3 1 5 1 4 2 3 1 5 3 6 1 6 3 7 1 7 3 8 1 8 7 14 1 9 7 13 1 10 7 12 1 11 8 9 1 12 8 10 1 13 8 11 1 @SUBSTRUCTURE 1 CE08 1 @COMMENT COMMENT ISOPROPYL FORMATE, C-C-O-C = G, G @MOLECULE CE08A 18 18 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.0000 0.0000 0.0000 C.2 1 CE08 0.3910 2 C2 0.0000 0.0000 1.3904 C.2 1 CE08 -0.2302 3 C3 1.2193 0.0000 2.0665 C.2 1 CE08 -0.2000 4 C4 2.4177 -0.0083 1.3523 C.2 1 CE08 -0.2040 5 C5 2.3955 -0.0088 -0.0431 C.2 1 CE08 -0.2032 6 C6 1.1836 -0.0017 -0.7318 C.2 1 CE08 -0.2018 7 O1 -1.2443 0.0828 -0.6386 O.3 1 CE08 -0.6886 8 H1 -0.9470 0.0076 1.9220 H 1 CE08 0.2181 9 H2 1.2305 0.0027 3.1532 H 1 CE08 0.2075 10 H3 3.3667 -0.0116 1.8813 H 1 CE08 0.2049 11 H4 3.3272 -0.0148 -0.6026 H 1 CE08 0.2087 12 H5 1.1534 0.0001 -1.8164 H 1 CE08 0.2227 13 C7 -1.5889 -0.9541 -1.4755 C.2 1 CE08 0.7680 14 O2 -0.8819 -1.9139 -1.6966 O.2 1 CE08 -0.5526 15 C9 -2.9543 -0.6977 -2.0447 C.3 1 CE08 -0.5655 16 H6 -3.6854 -0.6370 -1.2355 H 1 CE08 0.2072 17 H7 -2.9623 0.2591 -2.5710 H 1 CE08 0.2071 18 H8 -3.2165 -1.5054 -2.7261 H 1 CE08 0.2107 @BOND 1 1 2 2 2 1 6 1 3 1 7 1 4 2 3 1 5 2 8 1 6 3 4 2 7 3 9 1 8 4 5 1 9 4 10 1 10 5 6 2 11 5 11 1 12 6 12 1 13 7 13 1 14 13 15 1 15 13 14 2 16 15 18 1 17 15 17 1 18 15 16 1 @SUBSTRUCTURE 1 CE08 1 @COMMENT COMMENT PHENYL ACETATE, O=C-O-C CIS @MOLECULE CE08B 18 18 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.0000 0.0000 0.0000 C.2 1 CE08 0.3669 2 C2 0.0000 0.0000 1.3928 C.2 1 CE08 -0.2333 3 C3 1.2192 0.0000 2.0693 C.2 1 CE08 -0.1972 4 C4 2.4195 0.0092 1.3570 C.2 1 CE08 -0.2055 5 C5 2.4013 0.0269 -0.0385 C.2 1 CE08 -0.1973 6 C6 1.1882 0.0269 -0.7261 C.2 1 CE08 -0.2333 7 O1 -1.2152 0.0651 -0.6809 O.3 1 CE08 -0.6684 8 H1 -0.9467 0.0131 1.9258 H 1 CE08 0.2276 9 H2 1.2301 -0.0017 3.1560 H 1 CE08 0.2147 10 H3 3.3670 0.0119 1.8885 H 1 CE08 0.2110 11 H4 3.3340 0.0473 -0.5959 H 1 CE08 0.2147 12 H5 1.1491 0.0606 -1.8114 H 1 CE08 0.2276 13 C7 -1.8559 -1.1031 -1.0497 C.2 1 CE08 0.7786 14 O2 -2.9100 -1.0145 -1.6383 O.2 1 CE08 -0.5360 15 C9 -1.1787 -2.3980 -0.6836 C.3 1 CE08 -0.6133 16 H6 -0.1872 -2.4610 -1.1373 H 1 CE08 0.2097 17 H7 -1.0477 -2.4776 0.3977 H 1 CE08 0.2097 18 H8 -1.8042 -3.2134 -1.0434 H 1 CE08 0.2238 @BOND 1 1 7 1 2 1 6 1 3 1 2 2 4 2 8 1 5 2 3 1 6 3 9 1 7 3 4 2 8 4 10 1 9 4 5 1 10 5 11 1 11 5 6 2 12 6 12 1 13 7 13 1 14 13 14 2 15 13 15 1 16 15 16 1 17 15 17 1 18 15 18 1 @SUBSTRUCTURE 1 CE08 1 @COMMENT COMMENT PHENYL ACETATE, O=C-O-C TRANS @MOLECULE CE10A 12 11 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.0000 0.0000 0.0000 C.2 1 CA10 0.7500 2 O2 0.0000 0.0000 1.2218 O.2 1 CA10 -0.6035 3 O3 1.1012 0.0000 -0.7665 O.3 1 CA10 -0.6165 4 C4 -1.2659 0.0004 -0.8274 C.3 1 CA10 -0.0300 5 C5 2.3419 0.0001 -0.0282 C.3 1 CA10 -0.1905 6 O6 -2.4033 -0.0008 0.0040 O.3 1 CA10 -0.7546 7 H7 2.4071 0.8903 0.5978 H 1 CA10 0.1930 8 H8 2.4073 -0.8900 0.5979 H 1 CA10 0.1930 9 H9 3.1210 0.0001 -0.7866 H 1 CA10 0.1931 10 H10 -2.0610 0.0002 0.9188 H 1 CA10 0.4754 11 H11 -1.2559 0.8848 -1.4767 H 1 CA10 0.1953 12 H12 -1.2556 -0.8828 -1.4783 H 1 CA10 0.1954 @BOND 1 1 2 2 2 1 3 1 3 1 4 1 4 3 5 1 5 4 6 1 6 4 11 1 7 4 12 1 8 5 7 1 9 5 8 1 10 5 9 1 11 6 10 1 @SUBSTRUCTURE 1 CA10 1 @COMMENT COMMENT METHYL GLYCOLATE, O=C-C-O CIS @MOLECULE CE10B 12 11 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.0000 0.0000 0.0000 C.2 1 CA10 0.7703 2 O2 0.0000 0.0000 1.2165 O.2 1 CA10 -0.5758 3 O3 1.1206 0.0000 -0.7618 O.3 1 CA10 -0.6442 4 C4 -1.2357 0.0809 -0.8737 C.3 1 CA10 -0.0705 5 C5 2.3497 -0.0299 -0.0083 C.3 1 CA10 -0.1863 6 O6 -1.0723 -0.4919 -2.1555 O.3 1 CA10 -0.7331 7 H7 2.4222 0.8521 0.6286 H 1 CA10 0.1912 8 H8 2.3880 -0.9267 0.6102 H 1 CA10 0.1946 9 H9 3.1411 -0.0380 -0.7539 H 1 CA10 0.1883 10 H10 -0.2168 -0.1763 -2.4940 H 1 CA10 0.4622 11 H11 -2.0407 -0.4553 -0.3699 H 1 CA10 0.2169 12 H12 -1.5238 1.1424 -0.9264 H 1 CA10 0.1863 @BOND 1 1 4 1 2 1 3 1 3 1 2 2 4 3 5 1 5 4 12 1 6 4 11 1 7 4 6 1 8 5 9 1 9 5 8 1 10 5 7 1 11 6 10 1 @SUBSTRUCTURE 1 CA10 1 @COMMENT COMMENT METHYL GLYCOLATE, O=C-C-O SKEW @MOLECULE CJ01A 10 9 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.0000 0.0000 0.0000 C.2 1 CJ01 -0.3876 2 C2 0.0000 0.0000 1.3413 C.2 1 CJ01 -0.1598 3 C3 1.2154 0.0000 2.1651 C.2 1 CJ01 -0.1598 4 C4 2.3303 0.6811 1.8615 C.2 1 CJ01 -0.3876 5 H5 -0.9235 0.0238 -0.5680 H 1 CJ01 0.1787 6 H6 0.9265 -0.0372 -0.5645 H 1 CJ01 0.1814 7 H7 -0.9524 -0.0161 1.8694 H 1 CJ01 0.1873 8 H8 1.1868 -0.5835 3.0843 H 1 CJ01 0.1873 9 H9 3.2139 0.6327 2.4884 H 1 CJ01 0.1787 10 H10 2.3821 1.3162 0.9827 H 1 CJ01 0.1814 @BOND 1 1 2 2 2 2 3 1 3 3 4 2 4 5 1 1 5 6 1 1 6 7 2 1 7 8 3 1 8 9 4 1 9 10 4 1 @SUBSTRUCTURE 1 CJ01 1 @COMMENT COMMENT GAUCHE-1,3-BUTADIENE @MOLECULE CJ01B 10 9 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.0000 0.0000 0.0000 C.2 1 CJ01 -0.4090 2 C2 0.0000 0.0000 1.3424 C.2 1 CJ01 -0.1400 3 C3 1.2114 0.0000 2.1506 C.2 1 CJ01 -0.1400 4 C4 1.2114 -0.0005 3.4930 C.2 1 CJ01 -0.4090 5 H5 -0.9218 0.0000 -0.5713 H 1 CJ01 0.1827 6 H6 0.9273 0.0001 -0.5662 H 1 CJ01 0.1776 7 H7 -0.9477 -0.0001 1.8803 H 1 CJ01 0.1887 8 H8 2.1591 0.0004 1.6127 H 1 CJ01 0.1887 9 H9 2.1332 -0.0005 4.0643 H 1 CJ01 0.1827 10 H10 0.2842 -0.0009 4.0592 H 1 CJ01 0.1776 @BOND 1 1 2 2 2 2 3 1 3 3 4 2 4 5 1 1 5 6 1 1 6 7 2 1 7 8 3 1 8 9 4 1 9 10 4 1 @SUBSTRUCTURE 1 CJ01 1 @COMMENT COMMENT ANTI-1,3-BUTADIENE @MOLECULE CJ01T 10 9 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.0000 0.0000 0.0000 C.2 1 CJ01 -0.3904 2 C2 0.0000 0.0000 1.3425 C.2 1 CJ01 -0.1553 3 C3 1.1820 0.0000 2.2160 C.2 1 CJ01 -0.1553 4 C4 2.4654 0.0000 1.8218 C.2 1 CJ01 -0.3904 5 H5 -0.9289 -0.0008 -0.5591 H 1 CJ01 0.1820 6 H6 0.9163 0.0011 -0.5823 H 1 CJ01 0.1771 7 H7 -0.9615 -0.0010 1.8525 H 1 CJ01 0.1866 8 H8 0.9768 -0.0006 3.2849 H 1 CJ01 0.1866 9 H9 3.2726 -0.0010 2.5457 H 1 CJ01 0.1820 10 H10 2.7530 0.0009 0.7750 H 1 CJ01 0.1771 @BOND 1 1 2 2 2 2 3 1 3 3 4 2 4 5 1 1 5 6 1 1 6 7 2 1 7 8 3 1 8 9 4 1 9 10 4 1 @SUBSTRUCTURE 1 CJ01 1 @COMMENT COMMENT CIS-1,3-BUTADIENE, T-STATE @MOLECULE CJ02A 13 12 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.0000 0.0000 0.0000 C.2 1 CJ02 -0.3878 2 C2 0.0000 0.0000 1.3408 C.2 1 CJ02 -0.1623 3 C3 1.2163 0.0000 2.1730 C.2 1 CJ02 0.0773 4 C4 2.2792 0.7609 1.8632 C.2 1 CJ02 -0.4285 5 H5 -0.9240 0.0136 -0.5683 H 1 CJ02 0.1778 6 H6 0.9275 -0.0244 -0.5637 H 1 CJ02 0.1832 7 H7 -0.9535 -0.0273 1.8699 H 1 CJ02 0.1845 8 C5 1.1873 -0.8856 3.3888 C.3 1 CJ02 -0.5132 9 H9 3.1841 0.7432 2.4629 H 1 CJ02 0.1715 10 H10 2.2647 1.4311 1.0100 H 1 CJ02 0.1803 11 H1 1.0377 -1.9327 3.1059 H 1 CJ02 0.1756 12 H2 2.1168 -0.8099 3.9582 H 1 CJ02 0.1740 13 H3 0.3580 -0.6089 4.0492 H 1 CJ02 0.1679 @BOND 1 1 6 1 2 1 5 1 3 1 2 2 4 2 7 1 5 2 3 1 6 3 8 1 7 3 4 2 8 4 10 1 9 4 9 1 10 8 13 1 11 8 12 1 12 8 11 1 @SUBSTRUCTURE 1 CJ02 1 @COMMENT COMMENT 2-METHYL-1,3-BUTADIENE, C=C-C=C GAUCHE @MOLECULE CJ02B 13 12 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.0000 0.0000 0.0000 C.2 1 CJ02 -0.4162 2 C2 0.0000 0.0000 1.3427 C.2 1 CJ02 -0.1519 3 C3 1.1942 0.0000 2.1905 C.2 1 CJ02 0.1069 4 C4 1.0609 0.0000 3.5295 C.2 1 CJ02 -0.4441 5 H5 -0.9291 -0.0004 -0.5596 H 1 CJ02 0.1821 6 H6 0.9157 0.0004 -0.5814 H 1 CJ02 0.1810 7 H7 -0.9556 -0.0003 1.8667 H 1 CJ02 0.1886 8 C5 2.5457 -0.0002 1.5330 C.3 1 CJ02 -0.5244 9 H9 1.9223 -0.0002 4.1900 H 1 CJ02 0.1770 10 H10 0.0829 0.0002 4.0020 H 1 CJ02 0.1770 11 H1 2.6722 0.8816 0.8968 H 1 CJ02 0.1745 12 H2 3.3412 -0.0003 2.2815 H 1 CJ02 0.1750 13 H3 2.6721 -0.8820 0.8969 H 1 CJ02 0.1745 @BOND 1 1 6 1 2 1 5 1 3 1 2 2 4 2 7 1 5 2 3 1 6 3 8 1 7 3 4 2 8 4 10 1 9 4 9 1 10 8 13 1 11 8 12 1 12 8 11 1 @SUBSTRUCTURE 1 CJ02 1 @COMMENT COMMENT 2-METHYL-1,3-BUTADIENE, C=C-C=C TRANS @MOLECULE CJ03A 14 13 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.0000 0.0000 0.0000 C.2 1 CJ03 -0.3709 2 C2 0.0000 0.0000 1.3426 C.2 1 CJ03 -0.0370 3 C3 1.3326 0.0000 2.0377 C.2 1 CJ03 0.5317 4 O1 2.3864 0.0001 1.4024 O.2 1 CJ03 -0.5660 5 C5 1.3454 -0.0002 3.5494 C.3 1 CJ03 -0.5782 6 H1 -0.9229 0.0004 -0.5716 H 1 CJ03 0.1869 7 H2 0.9380 -0.0005 -0.5442 H 1 CJ03 0.2327 8 C4 -1.2658 0.0006 2.1546 C.3 1 CJ03 -0.5177 9 H4 0.8310 -0.8817 3.9440 H 1 CJ03 0.1867 10 H5 2.3813 -0.0003 3.8886 H 1 CJ03 0.2134 11 H6 0.8311 0.8811 3.9444 H 1 CJ03 0.1867 12 H3 -1.3328 0.8822 2.7995 H 1 CJ03 0.1744 13 H7 -2.1375 0.0001 1.4962 H 1 CJ03 0.1828 14 H8 -1.3329 -0.8802 2.8007 H 1 CJ03 0.1744 @BOND 1 1 2 2 2 1 6 1 3 1 7 1 4 2 3 1 5 2 8 1 6 3 4 2 7 3 5 1 8 5 9 1 9 5 10 1 10 5 11 1 11 8 14 1 12 8 13 1 13 8 12 1 @SUBSTRUCTURE 1 CJ03 1 @COMMENT COMMENT 2-METHYL-BUT-1-ENE-3-ONE, C=C-C=O CIS @MOLECULE CJ03B 14 13 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.0000 0.0000 0.0000 C.2 1 CJ03 -0.4144 2 C2 0.0000 0.0000 1.3441 C.2 1 CJ03 -0.0156 3 C3 1.2727 0.0000 2.1222 C.2 1 CJ03 0.5306 4 O1 1.2282 -0.0003 3.3544 O.2 1 CJ03 -0.5559 5 C5 2.6014 0.0003 1.3990 C.3 1 CJ03 -0.5810 6 H1 -0.9295 -0.0001 -0.5615 H 1 CJ03 0.1974 7 H2 0.9139 0.0001 -0.5834 H 1 CJ03 0.1935 8 C4 -1.2571 -0.0001 2.1628 C.3 1 CJ03 -0.4880 9 H4 2.7007 0.8841 0.7627 H 1 CJ03 0.1887 10 H5 3.3946 0.0002 2.1465 H 1 CJ03 0.2141 11 H6 2.7009 -0.8831 0.7622 H 1 CJ03 0.1887 12 H3 -1.2907 0.8763 2.8148 H 1 CJ03 0.1898 13 H7 -2.1401 -0.0001 1.5198 H 1 CJ03 0.1623 14 H8 -1.2906 -0.8767 2.8147 H 1 CJ03 0.1898 @BOND 1 1 2 2 2 1 6 1 3 1 7 1 4 2 3 1 5 2 8 1 6 3 4 2 7 3 5 1 8 5 9 1 9 5 10 1 10 5 11 1 11 8 14 1 12 8 13 1 13 8 12 1 @SUBSTRUCTURE 1 CJ03 1 @COMMENT COMMENT 2-METHYL-BUT-1-ENE-3-ONE, C=CC=O TRANS @MOLECULE CJ04A 13 12 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.0000 0.0000 0.0000 C.2 1 CJ04 -0.3787 2 C2 0.0000 0.0000 1.3402 C.2 1 CJ04 -0.0310 3 C3 1.3404 0.0000 2.0204 C.2 1 CJ04 0.7563 4 O1 2.4047 0.0638 1.4061 O.2 1 CJ04 -0.6342 5 N1 1.3068 -0.0299 3.3920 N.3 1 CJ04 -0.9280 6 H1 -0.9242 0.0046 -0.5691 H 1 CJ04 0.1864 7 H2 0.9383 0.0002 -0.5428 H 1 CJ04 0.2379 8 C4 -1.2623 0.0050 2.1571 C.3 1 CJ04 -0.5392 9 H4 0.4856 -0.3264 3.8969 H 1 CJ04 0.3921 10 H5 2.2008 -0.1592 3.8482 H 1 CJ04 0.3957 11 H3 -1.2906 0.8578 2.8427 H 1 CJ04 0.1853 12 H6 -2.1361 0.0669 1.5049 H 1 CJ04 0.1903 13 H7 -1.3638 -0.9091 2.7537 H 1 CJ04 0.1670 @BOND 1 1 2 2 2 1 6 1 3 1 7 1 4 2 3 1 5 2 8 1 6 3 4 2 7 3 5 am 8 5 9 1 9 5 10 1 10 8 13 1 11 8 12 1 12 8 11 1 @SUBSTRUCTURE 1 CJ04 1 @COMMENT COMMENT 2-METHYLPROPENAMIDE, C=C-C=O CIS @MOLECULE CJ04B 13 12 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.0000 0.0000 0.0000 C.2 1 CJ04 -0.4171 2 C2 0.0000 0.0000 1.3423 C.2 1 CJ04 -0.0225 3 C3 1.2815 0.0000 2.1169 C.2 1 CJ04 0.7393 4 O1 1.3775 0.5655 3.2064 O.2 1 CJ04 -0.6129 5 N1 2.3449 -0.6321 1.5203 N.3 1 CJ04 -0.9113 6 H1 -0.9280 0.0413 -0.5621 H 1 CJ04 0.1934 7 H2 0.9201 -0.0019 -0.5749 H 1 CJ04 0.1980 8 C4 -1.2404 0.0996 2.1773 C.3 1 CJ04 -0.5001 9 H4 2.1689 -1.3649 0.8481 H 1 CJ04 0.3844 10 H5 3.1688 -0.7334 2.1002 H 1 CJ04 0.3932 11 H3 -1.1875 0.9906 2.8072 H 1 CJ04 0.2111 12 H6 -2.1327 0.1516 1.5495 H 1 CJ04 0.1676 13 H7 -1.3306 -0.7595 2.8490 H 1 CJ04 0.1770 @BOND 1 1 2 2 2 1 6 1 3 1 7 1 4 2 3 1 5 2 8 1 6 3 4 2 7 3 5 am 8 5 9 1 9 5 10 1 10 8 13 1 11 8 12 1 12 8 11 1 @SUBSTRUCTURE 1 CJ04 1 @COMMENT COMMENT 2-METHYLPROPENAMIDE, C=C-C-O SKEW @MOLECULE CJ05A 10 9 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.0000 0.0000 0.0000 C.2 1 CJ05 -0.3394 2 C2 0.0000 0.0000 1.3364 C.2 1 CJ05 -0.2747 3 C3 1.2909 0.0000 2.0835 C.2 1 CJ05 0.7604 4 O1 2.3893 0.0546 1.5331 O.2 1 CJ05 -0.6332 5 N1 1.1564 -0.0253 3.4474 N.3 1 CJ05 -0.9205 6 H1 -0.9201 -0.0010 -0.5737 H 1 CJ05 0.1953 7 H2 0.9423 0.0049 -0.5376 H 1 CJ05 0.2361 8 H3 -0.9311 0.0011 1.8992 H 1 CJ05 0.1954 9 H4 0.2873 -0.2988 3.8822 H 1 CJ05 0.3850 10 H5 2.0040 -0.1576 3.9836 H 1 CJ05 0.3956 @BOND 1 1 7 1 2 1 6 1 3 1 2 2 4 2 8 1 5 2 3 1 6 3 5 am 7 3 4 2 8 5 10 1 9 5 9 1 @SUBSTRUCTURE 1 CJ05 1 @COMMENT COMMENT PROPENAMIDE, C=C-C=O CIS @MOLECULE CJ05B 10 9 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.0000 0.0000 0.0000 C.2 1 CJ05 -0.3756 2 C2 0.0000 0.0000 1.3392 C.2 1 CJ05 -0.2419 3 C3 1.2304 0.0000 2.1778 C.2 1 CJ05 0.7321 4 O1 1.2517 0.5297 3.2877 O.2 1 CJ05 -0.6101 5 N1 2.3426 -0.5777 1.6099 N.3 1 CJ05 -0.9090 6 H1 -0.9255 0.0485 -0.5635 H 1 CJ05 0.2024 7 H2 0.9211 -0.0161 -0.5738 H 1 CJ05 0.2005 8 H3 -0.9258 0.0816 1.9010 H 1 CJ05 0.2278 9 H4 2.2170 -1.3080 0.9230 H 1 CJ05 0.3809 10 H5 3.1335 -0.6815 2.2338 H 1 CJ05 0.3929 @BOND 1 1 7 1 2 1 6 1 3 1 2 2 4 2 8 1 5 2 3 1 6 3 5 am 7 3 4 2 8 5 10 1 9 5 9 1 @SUBSTRUCTURE 1 CJ05 1 @COMMENT COMMENT PROPENAMIDE, C=C-C=O SKEW @MOLECULE CJ06A 11 10 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.0000 0.0000 0.0000 C.2 1 CJ06 -0.3311 2 C2 0.0000 0.0000 1.3389 C.2 1 CJ06 -0.2703 3 C3 1.2812 0.0000 2.1016 C.2 1 CJ06 0.5337 4 O1 2.3713 0.0004 1.5329 O.2 1 CJ06 -0.5665 5 C5 1.1672 -0.0002 3.6066 C.3 1 CJ06 -0.5767 6 H1 -0.9184 0.0001 -0.5766 H 1 CJ06 0.1958 7 H2 0.9421 -0.0001 -0.5390 H 1 CJ06 0.2315 8 H3 -0.9307 -0.0003 1.9018 H 1 CJ06 0.1985 9 H4 0.6113 -0.8812 3.9436 H 1 CJ06 0.1869 10 H5 2.1633 -0.0017 4.0491 H 1 CJ06 0.2111 11 H6 0.6138 0.8823 3.9439 H 1 CJ06 0.1870 @BOND 1 1 7 1 2 1 6 1 3 1 2 2 4 2 8 1 5 2 3 1 6 3 5 1 7 3 4 2 8 5 11 1 9 5 10 1 10 5 9 1 @SUBSTRUCTURE 1 CJ06 1 @COMMENT COMMENT BUT-1-ENE-3-ONE, C=C-C=O CIS @MOLECULE CJ06B 11 10 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.0000 0.0000 0.0000 C.2 1 CJ06 -0.3742 2 C2 0.0000 0.0000 1.3407 C.2 1 CJ06 -0.2318 3 C3 1.2187 0.0000 2.1857 C.2 1 CJ06 0.5304 4 O1 1.1041 0.0012 3.4123 O.2 1 CJ06 -0.5564 5 C5 2.5780 -0.0014 1.5240 C.3 1 CJ06 -0.5822 6 H1 -0.9276 0.0003 -0.5626 H 1 CJ06 0.2049 7 H2 0.9168 -0.0003 -0.5801 H 1 CJ06 0.1964 8 H3 -0.9327 0.0009 1.8993 H 1 CJ06 0.2227 9 H4 2.7035 0.8820 0.8913 H 1 CJ06 0.1877 10 H5 3.3394 -0.0019 2.3036 H 1 CJ06 0.2149 11 H6 2.7021 -0.8851 0.8915 H 1 CJ06 0.1877 @BOND 1 1 7 1 2 1 6 1 3 1 2 2 4 2 8 1 5 2 3 1 6 3 5 1 7 3 4 2 8 5 11 1 9 5 10 1 10 5 9 1 @SUBSTRUCTURE 1 CJ06 1 @COMMENT COMMENT BUT-1-ENE-3-ONE, C=C-C=O TRANS @MOLECULE CJ07A 8 7 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.0000 0.0000 0.0000 C.2 1 CJ07 -0.3232 2 C2 0.0000 0.0000 1.3399 C.2 1 CJ07 -0.2760 3 C3 1.2725 0.0000 2.0976 C.2 1 CJ07 0.3190 4 O4 2.3814 -0.0012 1.5728 O.2 1 CJ07 -0.5170 5 H5 -0.9182 0.0001 -0.5765 H 1 CJ07 0.2003 6 H6 0.9410 -0.0001 -0.5410 H 1 CJ07 0.2326 7 H7 -0.9255 0.0002 1.9103 H 1 CJ07 0.2034 8 H8 1.1784 0.0012 3.2008 H 1 CJ07 0.1608 @BOND 1 1 2 2 2 2 3 1 3 3 4 2 4 5 1 1 5 6 1 1 6 7 2 1 7 8 3 1 @SUBSTRUCTURE 1 CJ07 1 @COMMENT COMMENT CIS-ACROLEIN @MOLECULE CJ07B 8 7 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.0000 0.0000 0.0000 C.2 1 CJ07 -0.3701 2 C2 0.0000 0.0000 1.3406 C.2 1 CJ07 -0.2265 3 C3 1.2667 0.0000 2.0883 C.2 1 CJ07 0.3173 4 O4 1.3395 0.0026 3.3120 O.2 1 CJ07 -0.5157 5 H5 -0.9168 0.0005 -0.5789 H 1 CJ07 0.2099 6 H6 0.9317 -0.0005 -0.5600 H 1 CJ07 0.1996 7 H7 -0.9170 0.0006 1.9232 H 1 CJ07 0.2267 8 H8 2.1828 -0.0023 1.4607 H 1 CJ07 0.1588 @BOND 1 1 2 2 2 2 3 1 3 3 4 2 4 5 1 1 5 6 1 1 6 7 2 1 7 8 3 1 @SUBSTRUCTURE 1 CJ07 1 @COMMENT COMMENT TRANS-ACROLEIN @MOLECULE CJ08A 11 10 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.0000 0.0000 0.0000 C.2 1 CJ08 -0.3697 2 C2 0.0000 0.0000 1.3421 C.2 1 CJ08 -0.0359 3 C3 1.3087 0.0000 2.0508 C.2 1 CJ08 0.3197 4 O4 2.4027 -0.0006 1.4974 O.2 1 CJ08 -0.5162 5 H5 -0.9201 0.0004 -0.5755 H 1 CJ08 0.1918 6 H6 0.9402 -0.0004 -0.5419 H 1 CJ08 0.2305 7 C4 -1.2354 0.0003 2.1945 C.3 1 CJ08 -0.5208 8 H8 1.2466 0.0007 3.1590 H 1 CJ08 0.1594 9 H1 -1.2673 0.8821 2.8430 H 1 CJ08 0.1783 10 H2 -2.1363 0.0001 1.5774 H 1 CJ08 0.1847 11 H3 -1.2674 -0.8809 2.8437 H 1 CJ08 0.1783 @BOND 1 1 6 1 2 1 5 1 3 1 2 2 4 2 7 1 5 2 3 1 6 3 8 1 7 3 4 2 8 7 11 1 9 7 10 1 10 7 9 1 @SUBSTRUCTURE 1 CJ08 1 @COMMENT COMMENT 2-METHYL-PROPENAL, C=C-C=O CIS @MOLECULE CJ08B 11 10 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.0000 0.0000 0.0000 C.2 1 CJ08 -0.4090 2 C2 0.0000 0.0000 1.3435 C.2 1 CJ08 -0.0065 3 C3 1.3060 0.0000 2.0327 C.2 1 CJ08 0.3153 4 O4 1.4280 -0.0002 3.2536 O.2 1 CJ08 -0.5174 5 H5 -0.9185 -0.0001 -0.5783 H 1 CJ08 0.2020 6 H6 0.9309 -0.0001 -0.5613 H 1 CJ08 0.1963 7 C4 -1.2227 0.0000 2.2074 C.3 1 CJ08 -0.4954 8 H8 2.1971 -0.0005 1.3711 H 1 CJ08 0.1610 9 H1 -1.2275 0.8774 2.8595 H 1 CJ08 0.1926 10 H2 -2.1324 -0.0004 1.6034 H 1 CJ08 0.1684 11 H3 -1.2274 -0.8773 2.8598 H 1 CJ08 0.1926 @BOND 1 1 6 1 2 1 5 1 3 1 2 2 4 2 7 1 5 2 3 1 6 3 8 1 7 3 4 2 8 7 11 1 9 7 10 1 10 7 9 1 @SUBSTRUCTURE 1 CJ08 1 @COMMENT COMMENT 2-METHYL-PROPENAL, C=C-C=O TRANS @MOLECULE CJ09A 12 11 1 0 0 SMALL USER_CHARGES @ATOM 1 O1 0.0000 0.0000 0.0000 O.2 1 CJ09 -0.5856 2 C2 0.0000 0.0000 1.2219 C.2 1 CJ09 0.7910 3 C3 1.2321 0.0000 2.0495 C.2 1 CJ09 -0.0485 4 C4 1.1614 0.0003 3.3893 C.2 1 CJ09 -0.3833 5 O5 -1.1514 -0.0001 1.9462 O.3 1 CJ09 -0.7286 6 H6 -1.8681 -0.0002 1.2795 H 1 CJ09 0.4702 7 H7 0.2114 0.0004 3.9095 H 1 CJ09 0.2284 8 H8 2.0635 0.0003 3.9934 H 1 CJ09 0.1968 9 C1 2.5144 -0.0002 1.2725 C.3 1 CJ09 -0.4903 10 H1 2.5730 0.8776 0.6238 H 1 CJ09 0.1910 11 H2 3.3721 -0.0003 1.9482 H 1 CJ09 0.1680 12 H3 2.5728 -0.8780 0.6238 H 1 CJ09 0.1910 @BOND 1 1 2 2 2 2 3 1 3 2 5 1 4 3 4 2 5 3 9 1 6 4 7 1 7 4 8 1 8 5 6 1 9 9 12 1 10 9 11 1 11 9 10 1 @SUBSTRUCTURE 1 CJ09 1 @COMMENT COMMENT 2-METHYLPROPENOIC ACID, C=C-C=O TRANS @MOLECULE CJ09B 12 11 1 0 0 SMALL USER_CHARGES @ATOM 1 O1 0.0000 0.0000 0.0000 O.2 1 CJ09 -0.5939 2 C2 0.0000 0.0000 1.2200 C.2 1 CJ09 0.7858 3 C3 1.2002 0.0000 2.1013 C.2 1 CJ09 -0.0505 4 C4 2.3973 0.0011 1.4964 C.2 1 CJ09 -0.3729 5 O5 -1.1523 0.0006 1.9453 O.3 1 CJ09 -0.7240 6 H6 -1.8724 0.0009 1.2812 H 1 CJ09 0.4697 7 H7 2.4682 0.0014 0.4144 H 1 CJ09 0.2339 8 H8 3.3192 0.0015 2.0688 H 1 CJ09 0.1951 9 C1 1.0065 -0.0004 3.5891 C.3 1 CJ09 -0.4912 10 H1 0.4421 -0.8796 3.9105 H 1 CJ09 0.1879 11 H2 1.9741 -0.0003 4.0960 H 1 CJ09 0.1720 12 H3 0.4417 0.8782 3.9112 H 1 CJ09 0.1880 @BOND 1 1 2 2 2 2 3 1 3 2 5 1 4 3 4 2 5 3 9 1 6 4 7 1 7 4 8 1 8 5 6 1 9 9 12 1 10 9 11 1 11 9 10 1 @SUBSTRUCTURE 1 CJ09 1 @COMMENT COMMENT 2-METHYLPROPENOIC ACID, C=C-C=O CIS @MOLECULE CJ12A 19 19 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.0000 0.0000 0.0000 C.2 1 CJ12 0.0073 2 C2 0.0000 0.0000 1.4029 C.2 1 CJ12 -0.2174 3 C3 1.1956 0.0000 2.1181 C.2 1 CJ12 -0.1982 4 C4 2.4164 -0.0113 1.4435 C.2 1 CJ12 -0.2042 5 C5 2.4305 -0.0246 0.0488 C.2 1 CJ12 -0.1986 6 C6 1.2344 -0.0257 -0.6660 C.2 1 CJ12 -0.2216 7 C7 -1.2757 0.0195 -0.7523 C.2 1 CJ12 0.0828 8 H1 -0.9502 -0.0238 1.9311 H 1 CJ12 0.2090 9 H2 1.1734 -0.0058 3.2052 H 1 CJ12 0.2013 10 H3 3.3500 -0.0161 2.0004 H 1 CJ12 0.2009 11 H4 3.3774 -0.0339 -0.4858 H 1 CJ12 0.2011 12 C8 -2.3008 0.7872 -0.3451 C.2 1 CJ12 -0.4337 13 H5 1.2645 -0.0255 -1.7526 H 1 CJ12 0.2043 14 C9 -1.3771 -0.8518 -1.9753 C.3 1 CJ12 -0.5107 15 H7 -2.2138 1.4469 0.5122 H 1 CJ12 0.1827 16 H8 -3.2498 0.7901 -0.8729 H 1 CJ12 0.1733 17 H6 -1.1164 -1.8881 -1.7387 H 1 CJ12 0.1782 18 H9 -2.3908 -0.8295 -2.3834 H 1 CJ12 0.1738 19 H10 -0.6936 -0.5182 -2.7629 H 1 CJ12 0.1697 @BOND 1 1 2 2 2 1 6 1 3 1 7 1 4 2 3 1 5 2 8 1 6 3 4 2 7 3 9 1 8 4 5 1 9 4 10 1 10 5 6 2 11 5 11 1 12 6 13 1 13 7 14 1 14 7 12 2 15 12 16 1 16 12 15 1 17 14 19 1 18 14 18 1 19 14 17 1 @SUBSTRUCTURE 1 CJ12 1 @COMMENT COMMENT 2-PHENYLPROPENE, C=C-C-C NONPLANAR @MOLECULE CJ12J 19 19 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.0000 0.0000 0.0000 C.2 1 CJ12 0.0086 2 C2 0.0000 0.0000 1.4064 C.2 1 CJ12 -0.2110 3 C3 1.1880 0.0000 2.1295 C.2 1 CJ12 -0.2009 4 C4 2.4181 0.0000 1.4700 C.2 1 CJ12 -0.2031 5 C5 2.4398 -0.0001 0.0780 C.2 1 CJ12 -0.1966 6 C6 1.2477 -0.0001 -0.6455 C.2 1 CJ12 -0.2310 7 C7 -1.2564 0.0000 -0.7912 C.2 1 CJ12 0.1118 8 H1 -0.9383 0.0000 1.9527 H 1 CJ12 0.2057 9 H2 1.1526 -0.0001 3.2163 H 1 CJ12 0.2014 10 H3 3.3460 0.0001 2.0362 H 1 CJ12 0.2020 11 H4 3.3886 -0.0003 -0.4532 H 1 CJ12 0.2010 12 C8 -2.4779 0.0001 -0.2271 C.2 1 CJ12 -0.4493 13 H5 1.3007 -0.0001 -1.7292 H 1 CJ12 0.2085 14 C9 -1.1393 -0.0001 -2.2938 C.3 1 CJ12 -0.5292 15 H7 -2.6418 0.0004 0.8442 H 1 CJ12 0.1773 16 H8 -3.3712 -0.0002 -0.8434 H 1 CJ12 0.1775 17 H6 -0.6010 -0.8828 -2.6535 H 1 CJ12 0.1743 18 H9 -2.1312 -0.0001 -2.7512 H 1 CJ12 0.1787 19 H10 -0.6009 0.8825 -2.6536 H 1 CJ12 0.1743 @BOND 1 1 2 2 2 1 6 1 3 1 7 1 4 2 3 1 5 2 8 1 6 3 4 2 7 3 9 1 8 4 5 1 9 4 10 1 10 5 6 2 11 5 11 1 12 6 13 1 13 7 14 1 14 7 12 2 15 12 16 1 16 12 15 1 17 14 19 1 18 14 18 1 19 14 17 1 @SUBSTRUCTURE 1 CJ12 1 @COMMENT COMMENT 2-PHENYLPROPENE, PLANAR @MOLECULE CJ13A 13 12 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.0000 0.0000 0.0000 C.2 1 CJ13 -0.4171 2 C2 0.0000 0.0000 1.3430 C.2 1 CJ13 -0.1339 3 C3 1.2062 0.0000 2.1553 C.2 1 CJ13 -0.1795 4 C4 1.2033 -0.0001 3.5001 C.2 1 CJ13 -0.1716 5 C5 2.4312 0.0002 4.3534 C.3 1 CJ13 -0.5115 6 H6 -0.9222 0.0001 -0.5705 H 1 CJ13 0.1793 7 H7 0.9269 -0.0001 -0.5666 H 1 CJ13 0.1743 8 H8 -0.9502 -0.0001 1.8772 H 1 CJ13 0.1854 9 H9 2.1590 0.0001 1.6236 H 1 CJ13 0.1813 10 H10 0.2445 -0.0008 4.0201 H 1 CJ13 0.1778 11 H11 3.3358 0.0008 3.7395 H 1 CJ13 0.1723 12 H12 2.4613 -0.8802 5.0045 H 1 CJ13 0.1717 13 H13 2.4606 0.8801 5.0051 H 1 CJ13 0.1717 @BOND 1 1 2 2 2 1 6 1 3 1 7 1 4 2 3 1 5 2 8 1 6 3 4 2 7 3 9 1 8 4 5 1 9 4 10 1 10 5 11 1 11 5 12 1 12 5 13 1 @SUBSTRUCTURE 1 CJ13 1 @COMMENT COMMENT 1,3-PENTADIENE, C=C-C=C S-TRANS @MOLECULE CJ13B 13 12 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.0000 0.0000 0.0000 C.2 1 CJ13 -0.3939 2 C2 0.0000 0.0000 1.3420 C.2 1 CJ13 -0.1522 3 C3 1.2093 0.0000 2.1714 C.2 1 CJ13 -0.2038 4 C4 2.3307 -0.6772 1.8726 C.2 1 CJ13 -0.1502 5 C5 3.5796 -0.6541 2.6957 C.3 1 CJ13 -0.5124 6 H6 -0.9236 -0.0308 -0.5678 H 1 CJ13 0.1759 7 H7 0.9259 0.0433 -0.5652 H 1 CJ13 0.1771 8 H8 -0.9549 0.0109 1.8668 H 1 CJ13 0.1843 9 H9 1.1753 0.5767 3.0965 H 1 CJ13 0.1798 10 H10 2.3407 -1.2982 0.9769 H 1 CJ13 0.1830 11 H11 3.4560 -0.0240 3.5806 H 1 CJ13 0.1712 12 H12 4.4254 -0.2659 2.1178 H 1 CJ13 0.1707 13 H13 3.8551 -1.6609 3.0272 H 1 CJ13 0.1705 @BOND 1 1 7 1 2 1 6 1 3 1 2 2 4 2 8 1 5 2 3 1 6 3 9 1 7 3 4 2 8 4 10 1 9 4 5 1 10 5 13 1 11 5 12 1 12 5 11 1 @SUBSTRUCTURE 1 CJ13 1 @COMMENT COMMENT 1,3-PENTADIENE, C=C-C=C GAUCHE @MOLECULE CJ13C 13 12 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.0000 0.0000 0.0000 C.2 1 CJ13 -0.4113 2 C2 0.0000 0.0000 1.3437 C.2 1 CJ13 -0.1412 3 C3 1.2213 0.0000 2.1354 C.2 1 CJ13 -0.1873 4 C4 1.3110 0.0000 3.4801 C.2 1 CJ13 -0.1741 5 C5 0.1845 -0.0001 4.4667 C.3 1 CJ13 -0.5139 6 H6 -0.9221 0.0005 -0.5709 H 1 CJ13 0.1798 7 H7 0.9269 -0.0005 -0.5668 H 1 CJ13 0.1761 8 H8 -0.9541 0.0001 1.8654 H 1 CJ13 0.1890 9 H9 2.1496 0.0001 1.5640 H 1 CJ13 0.1839 10 H10 2.3099 0.0001 3.9143 H 1 CJ13 0.1798 11 H11 -0.7954 -0.0015 3.9876 H 1 CJ13 0.1717 12 H12 0.2407 0.8804 5.1156 H 1 CJ13 0.1738 13 H13 0.2423 -0.8792 5.1175 H 1 CJ13 0.1738 @BOND 1 1 7 1 2 1 6 1 3 1 2 2 4 2 8 1 5 2 3 1 6 3 9 1 7 3 4 2 8 4 10 1 9 4 5 1 10 5 13 1 11 5 12 1 12 5 11 1 @SUBSTRUCTURE 1 CJ13 1 @COMMENT COMMENT 1,3-PENTADIENE, C-C=C-C CIS @MOLECULE CO03A 10 9 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.0000 0.0000 0.0000 C.3 1 PROP -0.4718 2 C2 0.0000 0.0000 1.5197 C.3 1 PROP -0.4180 3 C3 1.3843 0.0000 2.1095 C.2 1 PROP 0.3319 4 O4 2.4135 -0.0010 1.4488 O.2 1 PROP -0.4961 5 H5 0.5189 0.8795 -0.3853 H 1 PROP 0.1819 6 H6 0.5172 -0.8804 -0.3854 H 1 PROP 0.1819 7 H7 -1.0212 0.0010 -0.3874 H 1 PROP 0.1632 8 H8 -0.5302 -0.8728 1.9244 H 1 PROP 0.1868 9 H9 -0.5306 0.8725 1.9245 H 1 PROP 0.1867 10 H10 1.4314 0.0008 3.2183 H 1 PROP 0.1536 @BOND 1 1 2 1 2 2 3 1 3 3 4 2 4 5 1 1 5 6 1 1 6 7 1 1 7 8 2 1 8 9 2 1 9 10 3 1 @SUBSTRUCTURE 1 PROP 1 @COMMENT COMMENT CIS-PROPIONALDEHYDE @MOLECULE CO03B 10 9 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.0000 0.0000 0.0000 C.3 1 PROP -0.5029 2 C2 0.0000 0.0000 1.5298 C.3 1 PROP -0.4089 3 C3 1.4032 0.0000 2.0718 C.2 1 PROP 0.3423 4 O4 1.8535 0.8371 2.8404 O.2 1 PROP -0.4949 5 H5 0.4594 0.9122 -0.3889 H 1 PROP 0.1811 6 H6 0.5560 -0.8554 -0.3946 H 1 PROP 0.1667 7 H7 -1.0200 -0.0568 -0.3862 H 1 PROP 0.1829 8 H8 -0.5046 -0.9028 1.8979 H 1 PROP 0.1844 9 H9 -0.5206 0.8708 1.9361 H 1 PROP 0.2058 10 H10 2.0436 -0.8337 1.7109 H 1 PROP 0.1436 @BOND 1 1 2 1 2 2 3 1 3 3 4 2 4 5 1 1 5 6 1 1 6 7 1 1 7 8 2 1 8 9 2 1 9 10 3 1 @SUBSTRUCTURE 1 PROP 1 @COMMENT COMMENT SKEW-PROPIONALDEHYDE @MOLECULE CO05A 13 12 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.0000 0.0000 0.0000 C.3 1 METE -0.4678 2 C2 0.0000 0.0000 1.5198 C.3 1 METE -0.4101 3 C3 1.3948 0.0000 2.1138 C.2 1 METE 0.5319 4 C4 1.4891 -0.0167 3.6229 C.3 1 METE -0.5707 5 O5 2.3971 0.0119 1.4058 O.2 1 METE -0.5442 6 H6 0.5173 0.8803 -0.3856 H 1 METE 0.1804 7 H7 0.5189 -0.8794 -0.3857 H 1 METE 0.1798 8 H8 -1.0224 -0.0011 -0.3860 H 1 METE 0.1588 9 H9 -0.5366 -0.8720 1.9167 H 1 METE 0.1813 10 H10 -0.5351 0.8733 1.9162 H 1 METE 0.1819 11 H11 1.0072 -0.9144 4.0231 H 1 METE 0.1847 12 H12 2.5374 0.0008 3.9222 H 1 METE 0.2101 13 H13 0.9690 0.8476 4.0477 H 1 METE 0.1839 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 3 5 2 5 6 1 1 6 7 1 1 7 8 1 1 8 9 2 1 9 10 2 1 10 11 4 1 11 12 4 1 12 13 4 1 @SUBSTRUCTURE 1 METE 1 @COMMENT COMMENT N-BUTANONE C-C-C=O CIS @MOLECULE CO05B 13 12 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.0000 0.0000 0.0000 C.3 1 METE -0.4970 2 C2 0.0000 0.0000 1.5323 C.3 1 METE -0.3943 3 C3 1.4248 0.0000 2.0467 C.2 1 METE 0.5311 4 C4 2.0535 -1.3431 2.3359 C.3 1 METE -0.5763 5 O5 2.0456 1.0502 2.1830 O.2 1 METE -0.5465 6 H6 0.5282 0.8804 -0.3730 H 1 METE 0.1918 7 H7 0.4932 -0.8908 -0.3991 H 1 METE 0.1626 8 H8 -1.0214 0.0204 -0.3874 H 1 METE 0.1774 9 H9 -0.5460 -0.8699 1.9124 H 1 METE 0.1686 10 H10 -0.4869 0.9057 1.9035 H 1 METE 0.2028 11 H11 1.9193 -2.0250 1.4905 H 1 METE 0.1822 12 H12 3.1152 -1.2144 2.5471 H 1 METE 0.2092 13 H13 1.5618 -1.8000 3.2012 H 1 METE 0.1883 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 3 5 2 5 6 1 1 6 7 1 1 7 8 1 1 8 9 2 1 9 10 2 1 10 11 4 1 11 12 4 1 12 13 4 1 @SUBSTRUCTURE 1 METE 1 @COMMENT COMMENT N-BUTANONE C-C-C=O SKEW @MOLECULE CO05J 13 12 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.0000 0.0000 0.0000 C.3 1 CO05 -0.4678 2 C2 0.0000 0.0000 1.5200 C.3 1 CO05 -0.4102 3 C3 1.3947 0.0000 2.1138 C.2 1 CO05 0.5319 4 C4 1.4890 0.0000 3.6230 C.3 1 CO05 -0.5708 5 O5 2.3970 0.0000 1.4059 O.2 1 CO05 -0.5441 6 H6 0.5171 0.8802 -0.3857 H 1 CO05 0.1801 7 H7 0.5183 -0.8795 -0.3858 H 1 CO05 0.1801 8 H8 -1.0228 -0.0007 -0.3852 H 1 CO05 0.1587 9 H9 -0.5358 -0.8726 1.9164 H 1 CO05 0.1816 10 H10 -0.5355 0.8729 1.9163 H 1 CO05 0.1816 11 H11 0.9888 -0.8819 4.0356 H 1 CO05 0.1844 12 H12 2.5375 0.0008 3.9215 H 1 CO05 0.2101 13 H13 0.9873 0.8808 4.0358 H 1 CO05 0.1843 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 3 5 2 5 6 1 1 6 7 1 1 7 8 1 1 8 9 2 1 9 10 2 1 10 11 4 1 11 12 4 1 12 13 4 1 @SUBSTRUCTURE 1 CO05 1 @COMMENT COMMENT N-BUTANONE, C-C-C=O = 0 DEG @MOLECULE CO05K 13 12 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.0000 0.0000 0.0000 C.3 1 CO05 -0.4766 2 C2 0.0000 0.0000 1.5224 C.3 1 CO05 -0.4082 3 C3 1.4014 0.0000 2.1058 C.2 1 CO05 0.5353 4 C4 1.5744 -0.6326 3.4662 C.3 1 CO05 -0.5733 5 O5 2.3387 0.5244 1.5122 O.2 1 CO05 -0.5476 6 H6 0.5716 0.8483 -0.3781 H 1 CO05 0.1965 7 H7 0.4628 -0.9117 -0.3853 H 1 CO05 0.1664 8 H8 -1.0192 0.0579 -0.3896 H 1 CO05 0.1622 9 H9 -0.5613 -0.8534 1.9193 H 1 CO05 0.1721 10 H10 -0.5018 0.8977 1.9090 H 1 CO05 0.1936 11 H11 1.4047 -1.7122 3.3967 H 1 CO05 0.1877 12 H12 2.5830 -0.4447 3.8348 H 1 CO05 0.2091 13 H13 0.8370 -0.2342 4.1702 H 1 CO05 0.1827 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 3 5 2 5 6 1 1 6 7 1 1 7 8 1 1 8 9 2 1 9 10 2 1 10 11 4 1 11 12 4 1 12 13 4 1 @SUBSTRUCTURE 1 CO05 1 @COMMENT COMMENT N-BUTANONE, C-C-C=O = 30 DEG @MOLECULE CO05L 13 12 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.0000 0.0000 0.0000 C.3 1 CO05 -0.4889 2 C2 0.0000 0.0000 1.5291 C.3 1 CO05 -0.3979 3 C3 1.4226 0.0000 2.0599 C.2 1 CO05 0.5339 4 C4 1.8488 -1.1654 2.9186 C.3 1 CO05 -0.5756 5 O5 2.1890 0.9172 1.7806 O.2 1 CO05 -0.5501 6 H6 0.5696 0.8557 -0.3666 H 1 CO05 0.1994 7 H7 0.4605 -0.9113 -0.3917 H 1 CO05 0.1616 8 H8 -1.0182 0.0601 -0.3914 H 1 CO05 0.1701 9 H9 -0.5587 -0.8561 1.9200 H 1 CO05 0.1684 10 H10 -0.4855 0.9101 1.8981 H 1 CO05 0.1996 11 H11 1.7129 -2.1039 2.3709 H 1 CO05 0.1845 12 H12 2.8939 -1.0509 3.2068 H 1 CO05 0.2087 13 H13 1.2197 -1.2208 3.8131 H 1 CO05 0.1863 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 3 5 2 5 6 1 1 6 7 1 1 7 8 1 1 8 9 2 1 9 10 2 1 10 11 4 1 11 12 4 1 12 13 4 1 @SUBSTRUCTURE 1 CO05 1 @COMMENT COMMENT N-BUTANONE, C-C-C=O = 60 DEG @MOLECULE CO05M 13 12 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.0000 0.0000 0.0000 C.3 1 CO05 -0.4980 2 C2 0.0000 0.0000 1.5326 C.3 1 CO05 -0.3951 3 C3 1.4223 0.0000 2.0525 C.2 1 CO05 0.5314 4 C4 2.0815 -1.3448 2.2551 C.3 1 CO05 -0.5763 5 O5 2.0163 1.0518 2.2697 O.2 1 CO05 -0.5457 6 H6 0.5296 0.8791 -0.3746 H 1 CO05 0.1901 7 H7 0.4894 -0.8921 -0.4004 H 1 CO05 0.1630 8 H8 -1.0218 0.0239 -0.3862 H 1 CO05 0.1782 9 H9 -0.5434 -0.8732 1.9097 H 1 CO05 0.1691 10 H10 -0.4896 0.9032 1.9058 H 1 CO05 0.2034 11 H11 1.9413 -1.9856 1.3794 H 1 CO05 0.1815 12 H12 3.1450 -1.2067 2.4509 H 1 CO05 0.2094 13 H13 1.6179 -1.8541 3.1067 H 1 CO05 0.1891 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 3 5 2 5 6 1 1 6 7 1 1 7 8 1 1 8 9 2 1 9 10 2 1 10 11 4 1 11 12 4 1 12 13 4 1 @SUBSTRUCTURE 1 CO05 1 @COMMENT COMMENT N-BUTANONE, C-C-C=O = 90 DEG @MOLECULE CO05N 13 12 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.0000 0.0000 0.0000 C.3 1 CO05 -0.5024 2 C2 0.0000 0.0000 1.5306 C.3 1 CO05 -0.4028 3 C3 1.3975 0.0000 2.1138 C.2 1 CO05 0.5375 4 C4 2.3056 -1.1503 1.7367 C.3 1 CO05 -0.5789 5 O5 1.7882 0.9063 2.8438 O.2 1 CO05 -0.5438 6 H6 0.5618 0.8544 -0.3873 H 1 CO05 0.1779 7 H7 0.4432 -0.9131 -0.4043 H 1 CO05 0.1666 8 H8 -1.0218 0.0704 -0.3804 H 1 CO05 0.1805 9 H9 -0.5319 -0.8867 1.8982 H 1 CO05 0.1778 10 H10 -0.5103 0.8844 1.9201 H 1 CO05 0.2056 11 H11 2.6747 -1.0132 0.7153 H 1 CO05 0.1942 12 H12 3.1580 -1.1704 2.4163 H 1 CO05 0.2107 13 H13 1.7742 -2.1056 1.7691 H 1 CO05 0.1771 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 3 5 2 5 6 1 1 6 7 1 1 7 8 1 1 8 9 2 1 9 10 2 1 10 11 4 1 11 12 4 1 12 13 4 1 @SUBSTRUCTURE 1 CO05 1 @COMMENT COMMENT N-BUTANONE, C-C-C=O = 120 DEG @MOLECULE CO05O 13 12 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.0000 0.0000 0.0000 C.3 1 CO05 -0.5005 2 C2 0.0000 0.0000 1.5262 C.3 1 CO05 -0.4057 3 C3 1.3667 0.0000 2.1879 C.2 1 CO05 0.5398 4 C4 2.4962 -0.7239 1.4915 C.3 1 CO05 -0.5832 5 O5 1.5288 0.5287 3.2838 O.2 1 CO05 -0.5483 6 H6 0.5240 0.8738 -0.3972 H 1 CO05 0.1698 7 H7 0.4762 -0.8953 -0.4057 H 1 CO05 0.1664 8 H8 -1.0251 0.0292 -0.3776 H 1 CO05 0.1792 9 H9 -0.5186 -0.8971 1.8921 H 1 CO05 0.1914 10 H10 -0.5465 0.8575 1.9282 H 1 CO05 0.2067 11 H11 2.7546 -0.2252 0.5526 H 1 CO05 0.1902 12 H12 3.3661 -0.7345 2.1484 H 1 CO05 0.2116 13 H13 2.2046 -1.7498 1.2449 H 1 CO05 0.1826 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 3 5 2 5 6 1 1 6 7 1 1 7 8 1 1 8 9 2 1 9 10 2 1 10 11 4 1 11 12 4 1 12 13 4 1 @SUBSTRUCTURE 1 CO05 1 @COMMENT COMMENT N-BUTANONE, C-C-C=O = 150 DEG @MOLECULE CO05P 13 12 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.0000 0.0000 0.0000 C.3 1 CO05 -0.4980 2 C2 0.0000 0.0000 1.5242 C.3 1 CO05 -0.4016 3 C3 1.3533 0.0000 2.2241 C.2 1 CO05 0.5285 4 C4 2.6180 0.0002 1.3975 C.3 1 CO05 -0.5814 5 O5 1.3964 0.0000 3.4507 O.2 1 CO05 -0.5492 6 H6 0.4976 0.8844 -0.4054 H 1 CO05 0.1655 7 H7 0.4974 -0.8845 -0.4054 H 1 CO05 0.1655 8 H8 -1.0267 0.0001 -0.3748 H 1 CO05 0.1785 9 H9 -0.5419 -0.8717 1.9088 H 1 CO05 0.2036 10 H10 -0.5418 0.8718 1.9088 H 1 CO05 0.2036 11 H11 2.6588 0.8809 0.7494 H 1 CO05 0.1865 12 H12 3.4751 0.0002 2.0708 H 1 CO05 0.2121 13 H13 2.6588 -0.8803 0.7492 H 1 CO05 0.1865 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 3 5 2 5 6 1 1 6 7 1 1 7 8 1 1 8 9 2 1 9 10 2 1 10 11 4 1 11 12 4 1 12 13 4 1 @SUBSTRUCTURE 1 CO05 1 @COMMENT COMMENT N-BUTANONE, C-C-C=O = 180 DEG @MOLECULE CO06A 16 15 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.0000 0.0000 0.0000 C.3 1 CO05 -0.4898 2 C2 0.0000 0.0000 1.5339 C.3 1 CO05 -0.2474 3 C3 1.4452 0.0000 2.0054 C.2 1 CO05 0.5403 4 C4 2.1075 -1.3448 2.1948 C.3 1 CO05 -0.5718 5 O5 2.0509 1.0503 2.2003 O.2 1 CO05 -0.5531 6 H6 0.4835 0.9090 -0.3692 H 1 CO05 0.1850 7 H7 0.5318 -0.8633 -0.4110 H 1 CO05 0.1641 8 H8 -1.0254 -0.0238 -0.3794 H 1 CO05 0.1755 9 H9 -0.4753 -0.9271 1.8805 H 1 CO05 0.1696 10 C10 -0.7549 1.2027 2.0842 C.3 1 CO05 -0.4697 11 H11 1.9198 -1.9999 1.3391 H 1 CO05 0.1818 12 H12 3.1802 -1.2111 2.3372 H 1 CO05 0.2088 13 H13 1.6832 -1.8352 3.0776 H 1 CO05 0.1896 14 HC14 -0.2702 2.1263 1.7623 H 1 CO05 0.1922 15 HC15 -1.7889 1.2019 1.7280 H 1 CO05 0.1581 16 HC16 -0.7675 1.1956 3.1775 H 1 CO05 0.1668 @BOND 1 1 2 1 2 1 6 1 3 1 7 1 4 1 8 1 5 2 3 1 6 2 9 1 7 2 10 1 8 3 4 1 9 3 5 2 10 4 11 1 11 4 12 1 12 4 13 1 13 10 14 1 14 10 15 1 15 10 16 1 @SUBSTRUCTURE 1 CO05 1 @COMMENT COMMENT METHYL ISOPROPYL KETONE, O=C-C(CH3)2-H TRANS @MOLECULE CO06B 16 15 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.0000 0.0000 0.0000 C.3 1 CO05 -0.4942 2 C2 0.0000 0.0000 1.5270 C.3 1 CO05 -0.2476 3 C3 1.3970 0.0000 2.1245 C.2 1 CO05 0.5468 4 C4 2.4392 0.9098 1.5112 C.3 1 CO05 -0.5822 5 O5 1.6636 -0.7048 3.0942 O.2 1 CO05 -0.5516 6 H6 0.4177 0.9288 -0.3991 H 1 CO05 0.1622 7 H7 0.5771 -0.8376 -0.4032 H 1 CO05 0.1726 8 H8 -1.0245 -0.0891 -0.3730 H 1 CO05 0.1755 9 H9 -0.4668 -0.9210 1.8932 H 1 CO05 0.2040 10 C10 -0.7832 1.1928 2.0856 C.3 1 CO05 -0.4932 11 H11 2.0401 1.9083 1.3128 H 1 CO05 0.1810 12 H12 3.2908 0.9768 2.1889 H 1 CO05 0.2109 13 H13 2.7775 0.4966 0.5555 H 1 CO05 0.1932 14 HC14 -0.3417 2.1415 1.7649 H 1 CO05 0.1588 15 HC15 -1.8162 1.1669 1.7265 H 1 CO05 0.1755 16 HC16 -0.7996 1.1708 3.1786 H 1 CO05 0.1884 @BOND 1 1 2 1 2 1 6 1 3 1 7 1 4 1 8 1 5 2 3 1 6 2 9 1 7 2 10 1 8 3 4 1 9 3 5 2 10 4 11 1 11 4 12 1 12 4 13 1 13 10 14 1 14 10 15 1 15 10 16 1 @SUBSTRUCTURE 1 CO05 1 @COMMENT COMMENT METHYL ISPROPYL KETONE, O=C-C(CH3)2-H CIS @MOLECULE CO07A 13 12 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.0000 0.0000 0.0000 C.3 1 CO07 -0.2966 2 C2 0.0000 0.0000 1.5206 C.3 1 CO07 -0.4212 3 C3 1.3779 0.0000 2.1247 C.2 1 CO07 0.3332 4 O4 2.4145 -0.0011 1.4751 O.2 1 CO07 -0.4974 5 H5 0.5552 0.8732 -0.3560 H 1 CO07 0.1792 6 H6 0.5547 -0.8737 -0.3557 H 1 CO07 0.1793 7 C4 -1.4108 0.0002 -0.5764 C.3 1 CO07 -0.4824 8 H8 -0.5378 -0.8732 1.9180 H 1 CO07 0.1850 9 H9 -0.5380 0.8730 1.9181 H 1 CO07 0.1849 10 H10 1.4143 0.0007 3.2342 H 1 CO07 0.1545 11 H1 -1.3902 -0.0001 -1.6694 H 1 CO07 0.1703 12 H2 -1.9690 -0.8834 -0.2522 H 1 CO07 0.1556 13 H3 -1.9684 0.8842 -0.2527 H 1 CO07 0.1556 @BOND 1 1 7 1 2 1 6 1 3 1 5 1 4 1 2 1 5 2 9 1 6 2 8 1 7 2 3 1 8 3 10 1 9 3 4 2 10 7 13 1 11 7 12 1 12 7 11 1 @SUBSTRUCTURE 1 CO07 1 @COMMENT COMMENT BUTYRALDEHYDE, C-C-C-C ANTI @MOLECULE CO07B 13 12 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.0000 0.0000 0.0000 C.3 1 CO07 -0.3002 2 C2 0.0000 0.0000 1.5229 C.3 1 CO07 -0.4220 3 C3 1.3755 0.0000 2.1358 C.2 1 CO07 0.3315 4 O4 2.4175 -0.1114 1.5042 O.2 1 CO07 -0.4990 5 H5 0.6479 -0.8082 -0.3523 H 1 CO07 0.1855 6 H6 -1.0123 -0.2249 -0.3525 H 1 CO07 0.1613 7 C4 0.4666 1.3263 -0.5907 C.3 1 CO07 -0.4910 8 H8 -0.5206 -0.8821 1.9241 H 1 CO07 0.1926 9 H9 -0.5484 0.8648 1.9223 H 1 CO07 0.1830 10 H10 1.4024 0.0895 3.2420 H 1 CO07 0.1551 11 H1 0.4279 1.3022 -1.6830 H 1 CO07 0.1642 12 H2 -0.1713 2.1490 -0.2525 H 1 CO07 0.1472 13 H3 1.4947 1.5413 -0.2946 H 1 CO07 0.1920 @BOND 1 1 7 1 2 1 6 1 3 1 5 1 4 1 2 1 5 2 9 1 6 2 8 1 7 2 3 1 8 3 10 1 9 3 4 2 10 7 13 1 11 7 12 1 12 7 11 1 @SUBSTRUCTURE 1 CO07 1 @COMMENT COMMENT BUTYRALDEHYDE, C-C-C-C GAUCHE @MOLECULE CO08A 11 10 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.0000 0.0000 0.0000 C.2 1 CO08 -0.0982 2 C2 0.0000 0.0000 1.4955 C.3 1 CO08 -0.4678 3 C3 1.3869 0.0000 2.0914 C.2 1 CO08 0.3327 4 O4 2.4184 0.0779 1.4408 O.2 1 CO08 -0.4888 5 H5 0.5958 0.7707 -0.4825 H 1 CO08 0.2082 6 C4 -0.6758 -0.8823 -0.7417 C.2 1 CO08 -0.3977 7 H8 -0.5464 -0.8654 1.8938 H 1 CO08 0.1995 8 H9 -0.5170 0.8856 1.8972 H 1 CO08 0.2007 9 H10 1.4238 -0.0648 3.1987 H 1 CO08 0.1558 10 H2 -0.6556 -0.8461 -1.8254 H 1 CO08 0.1842 11 H3 -1.2692 -1.6725 -0.2906 H 1 CO08 0.1714 @BOND 1 1 6 2 2 1 5 1 3 1 2 1 4 2 8 1 5 2 7 1 6 2 3 1 7 3 9 1 8 3 4 2 9 6 11 1 10 6 10 1 @SUBSTRUCTURE 1 CO08 1 @COMMENT COMMENT BUT-3-ENEAL C=C-C-C SK, C-C-C=O CIS @MOLECULE CO08B 11 10 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.0000 0.0000 0.0000 C.2 1 CO08 -0.1572 2 C2 0.0000 0.0000 1.5018 C.3 1 CO08 -0.4463 3 C3 1.4114 0.0000 2.0397 C.2 1 CO08 0.3487 4 O4 1.8320 0.7944 2.8670 O.2 1 CO08 -0.4933 5 H5 0.4276 -0.8736 -0.4905 H 1 CO08 0.1899 6 C4 -0.4732 1.0049 -0.7438 C.2 1 CO08 -0.3765 7 H8 -0.5021 -0.9037 1.8771 H 1 CO08 0.1982 8 H9 -0.5187 0.8740 1.9052 H 1 CO08 0.2163 9 H10 2.0749 -0.7870 1.6244 H 1 CO08 0.1479 10 H2 -0.4471 0.9694 -1.8275 H 1 CO08 0.1867 11 H3 -0.9057 1.8922 -0.2913 H 1 CO08 0.1857 @BOND 1 1 6 2 2 1 5 1 3 1 2 1 4 2 8 1 5 2 7 1 6 2 3 1 7 3 9 1 8 3 4 2 9 6 11 1 10 6 10 1 @SUBSTRUCTURE 1 CO08 1 @COMMENT COMMENT BUT-3-ENEAL C=C-C-C SK-, C-C-C=O SK+ @MOLECULE CO08C 11 10 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.0000 0.0000 0.0000 C.2 1 CO08 -0.1550 2 C2 0.0000 0.0000 1.5026 C.3 1 CO08 -0.4449 3 C3 1.4274 0.0000 2.0016 C.2 1 CO08 0.3362 4 O4 1.9388 0.9125 2.6325 O.2 1 CO08 -0.4898 5 H5 0.3166 0.9239 -0.4811 H 1 CO08 0.2042 6 C4 -0.3167 -1.0614 -0.7496 C.2 1 CO08 -0.3832 7 H8 -0.5002 -0.9038 1.8727 H 1 CO08 0.1939 8 H9 -0.5036 0.8804 1.9124 H 1 CO08 0.2149 9 H10 2.0123 -0.9016 1.7259 H 1 CO08 0.1557 10 H2 -0.2764 -1.0239 -1.8328 H 1 CO08 0.1891 11 H3 -0.6381 -1.9983 -0.3035 H 1 CO08 0.1790 @BOND 1 1 6 2 2 1 5 1 3 1 2 1 4 2 8 1 5 2 7 1 6 2 3 1 7 3 9 1 8 3 4 2 9 6 11 1 10 6 10 1 @SUBSTRUCTURE 1 CO08 1 @COMMENT COMMENT BUT-3-ENEAL C=C-C-C SK+, C-C-C=O SK+ @MOLECULE CO09A 14 13 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.0000 0.0000 0.0000 C.2 1 CO09 0.1438 2 C2 0.0000 0.0000 1.5023 C.3 1 CO09 -0.4763 3 C3 1.3775 0.0000 2.1233 C.2 1 CO09 0.3359 4 O4 2.4291 -0.0106 1.5009 O.2 1 CO09 -0.4896 5 C5 0.4932 1.2503 -0.6695 C.3 1 CO09 -0.5229 6 C4 -0.4304 -1.0664 -0.6863 C.2 1 CO09 -0.4327 7 H8 -0.5340 -0.8738 1.9008 H 1 CO09 0.2044 8 H9 -0.5326 0.8780 1.8999 H 1 CO09 0.1945 9 H10 1.3845 0.0022 3.2336 H 1 CO09 0.1554 10 H2 -0.4352 -1.0779 -1.7717 H 1 CO09 0.1771 11 H3 -0.7844 -1.9637 -0.1876 H 1 CO09 0.1699 12 H1 1.5392 1.4332 -0.4106 H 1 CO09 0.2089 13 H4 0.4123 1.1725 -1.7563 H 1 CO09 0.1735 14 H5 -0.0881 2.1206 -0.3440 H 1 CO09 0.1581 @BOND 1 1 6 2 2 1 5 1 3 1 2 1 4 2 8 1 5 2 7 1 6 2 3 1 7 3 9 1 8 3 4 2 9 5 12 1 10 5 13 1 11 5 14 1 12 6 11 1 13 6 10 1 @SUBSTRUCTURE 1 CO09 1 @COMMENT COMMENT 3-METHYL-BUT-3-ENAL, C=C-C-C SK, CCC=O CIS @MOLECULE CO09B 14 13 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.0000 0.0000 0.0000 C.2 1 CO09 0.0710 2 C2 0.0000 0.0000 1.5119 C.3 1 CO09 -0.4367 3 C3 1.4414 0.0000 1.9609 C.2 1 CO09 0.3302 4 O4 2.0497 1.0006 2.3131 O.2 1 CO09 -0.4938 5 C5 0.3363 1.3119 -0.6482 C.3 1 CO09 -0.5117 6 C4 -0.2396 -1.1206 -0.6951 C.2 1 CO09 -0.4254 7 H8 -0.5040 -0.8940 1.8949 H 1 CO09 0.1921 8 H9 -0.4888 0.8952 1.9094 H 1 CO09 0.2107 9 H10 1.9522 -0.9827 1.8959 H 1 CO09 0.1595 10 H2 -0.2068 -1.1317 -1.7802 H 1 CO09 0.1816 11 H3 -0.4890 -2.0563 -0.2040 H 1 CO09 0.1748 12 H1 1.2804 1.7097 -0.2619 H 1 CO09 0.1970 13 H4 0.4166 1.2103 -1.7329 H 1 CO09 0.1751 14 H5 -0.4358 2.0567 -0.4264 H 1 CO09 0.1754 @BOND 1 1 6 2 2 1 5 1 3 1 2 1 4 2 8 1 5 2 7 1 6 2 3 1 7 3 9 1 8 3 4 2 9 5 12 1 10 5 13 1 11 5 14 1 12 6 11 1 13 6 10 1 @SUBSTRUCTURE 1 CO09 1 @COMMENT COMMENT 3-METHYL-BUT-3-ENEAL C=CCC SK, CCC=O SK @MOLECULE CO10A 13 12 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.0000 0.0000 0.0000 C.3 1 PRCH -0.4646 2 C2 0.0000 0.0000 1.5201 C.3 1 PRCH -0.2612 3 C3 1.4138 0.0000 2.1100 C.3 1 PRCH -0.4938 4 C4 -0.7604 1.1786 2.0746 C.2 1 PRCH 0.3415 5 O1 -1.2911 2.0478 1.3973 O.2 1 PRCH -0.4996 6 H1 -0.8053 1.2285 3.1842 H 1 PRCH 0.1520 7 H2 -1.0186 0.0048 -0.3935 H 1 PRCH 0.1836 8 H3 0.5042 0.8921 -0.3796 H 1 PRCH 0.1761 9 H4 0.5197 -0.8822 -0.3832 H 1 PRCH 0.1592 10 H5 -0.5178 -0.8970 1.8930 H 1 PRCH 0.1831 11 H6 1.3955 0.0169 3.2041 H 1 PRCH 0.1673 12 H7 1.9567 -0.8950 1.7958 H 1 PRCH 0.1804 13 H8 1.9715 0.8751 1.7634 H 1 PRCH 0.1760 @BOND 1 1 2 1 2 1 7 1 3 1 8 1 4 1 9 1 5 2 3 1 6 2 4 1 7 2 10 1 8 3 11 1 9 3 12 1 10 3 13 1 11 4 5 2 12 4 6 1 @SUBSTRUCTURE 1 PRCH 1 @COMMENT COMMENT ISOBUTYRALDEHYDE, H-C2-C4-H GAUCHE @MOLECULE CO10B 13 12 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.0000 0.0000 0.0000 C.3 1 PRCH -0.4962 2 C2 0.0000 0.0000 1.5295 C.3 1 PRCH -0.2542 3 C3 1.4248 0.0000 2.0858 C.3 1 PRCH -0.4963 4 C4 -0.7267 1.2219 2.0263 C.2 1 PRCH 0.3524 5 O1 -1.7360 1.2081 2.7162 O.2 1 PRCH -0.4998 6 H1 -0.2699 2.1881 1.7142 H 1 PRCH 0.1423 7 H2 -1.0178 -0.0322 -0.3983 H 1 PRCH 0.1829 8 H3 0.4918 0.8981 -0.3880 H 1 PRCH 0.1625 9 H4 0.5433 -0.8696 -0.3797 H 1 PRCH 0.1784 10 H5 -0.5500 -0.8690 1.9053 H 1 PRCH 0.2043 11 H6 1.4257 -0.0325 3.1787 H 1 PRCH 0.1829 12 H7 1.9763 -0.8694 1.7175 H 1 PRCH 0.1784 13 H8 1.9649 0.8983 1.7690 H 1 PRCH 0.1625 @BOND 1 1 2 1 2 1 7 1 3 1 8 1 4 1 9 1 5 2 3 1 6 2 4 1 7 2 10 1 8 3 11 1 9 3 12 1 10 3 13 1 11 4 5 2 12 4 6 1 @SUBSTRUCTURE 1 PRCH 1 @COMMENT COMMENT ISOBUTYRALDEHYDE, H-C2-C4-H ANTI @MOLECULE CO10J 13 12 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.0000 0.0000 0.0000 C.3 1 PRCH -0.4827 2 C2 0.0000 0.0000 1.5298 C.3 1 PRCH -0.2347 3 C3 1.4265 0.0000 2.0824 C.3 1 PRCH -0.4827 4 C4 -0.7285 1.2292 2.0289 C.2 1 PRCH 0.3177 5 O1 -0.3532 2.3660 1.7719 O.2 1 PRCH -0.5024 6 H1 -1.6347 1.0700 2.6497 H 1 PRCH 0.1608 7 H2 -1.0168 -0.0248 -0.4025 H 1 PRCH 0.1667 8 H3 0.4903 0.9054 -0.3655 H 1 PRCH 0.1928 9 H4 0.5388 -0.8715 -0.3815 H 1 PRCH 0.1688 10 H5 -0.5339 -0.8853 1.8956 H 1 PRCH 0.1677 11 H6 1.4346 -0.0248 3.1760 H 1 PRCH 0.1667 12 H7 1.9769 -0.8715 1.7178 H 1 PRCH 0.1688 13 H8 1.9446 0.9053 1.7572 H 1 PRCH 0.1928 @BOND 1 1 2 1 2 1 7 1 3 1 8 1 4 1 9 1 5 2 3 1 6 2 4 1 7 2 10 1 8 3 11 1 9 3 12 1 10 3 13 1 11 4 5 2 12 4 6 1 @SUBSTRUCTURE 1 PRCH 1 @COMMENT COMMENT ISOBUTYRALDEHYDE, H-C2-C4-H = 0 DEG @MOLECULE CO10K 13 12 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.0000 0.0000 0.0000 C.3 1 PRCH -0.4706 2 C2 0.0000 0.0000 1.5216 C.3 1 PRCH -0.2465 3 C3 1.4267 0.0000 2.0904 C.3 1 PRCH -0.4921 4 C4 -0.7062 1.2125 2.0777 C.2 1 PRCH 0.3286 5 O1 -0.7563 2.2934 1.5061 O.2 1 PRCH -0.5008 6 H1 -1.1787 1.0855 3.0749 H 1 PRCH 0.1565 7 H2 -1.0189 -0.0125 -0.3956 H 1 PRCH 0.1713 8 H3 0.4925 0.8995 -0.3744 H 1 PRCH 0.1904 9 H4 0.5298 -0.8764 -0.3828 H 1 PRCH 0.1615 10 H5 -0.5129 -0.8883 1.9129 H 1 PRCH 0.1725 11 H6 1.4277 0.0127 3.1847 H 1 PRCH 0.1678 12 H7 1.9648 -0.8931 1.7619 H 1 PRCH 0.1776 13 H8 1.9684 0.8815 1.7363 H 1 PRCH 0.1838 @BOND 1 1 2 1 2 1 7 1 3 1 8 1 4 1 9 1 5 2 3 1 6 2 4 1 7 2 10 1 8 3 11 1 9 3 12 1 10 3 13 1 11 4 5 2 12 4 6 1 @SUBSTRUCTURE 1 PRCH 1 @COMMENT COMMENT ISOBUTYRALDEHYDE, H-C2-C4-H = 30 DEG @MOLECULE CO10L 13 12 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.0000 0.0000 0.0000 C.3 1 PRCH -0.4646 2 C2 0.0000 0.0000 1.5201 C.3 1 PRCH -0.2612 3 C3 1.4138 0.0000 2.1099 C.3 1 PRCH -0.4938 4 C4 -0.7603 1.1785 2.0748 C.2 1 PRCH 0.3415 5 O1 -1.2922 2.0470 1.3975 O.2 1 PRCH -0.4996 6 H1 -0.8041 1.2291 3.1844 H 1 PRCH 0.1520 7 H2 -1.0186 0.0045 -0.3934 H 1 PRCH 0.1836 8 H3 0.5040 0.8922 -0.3797 H 1 PRCH 0.1761 9 H4 0.5199 -0.8822 -0.3831 H 1 PRCH 0.1592 10 H5 -0.5179 -0.8970 1.8930 H 1 PRCH 0.1831 11 H6 1.3958 0.0182 3.2039 H 1 PRCH 0.1673 12 H7 1.9561 -0.8957 1.7965 H 1 PRCH 0.1804 13 H8 1.9720 0.8743 1.7620 H 1 PRCH 0.1760 @BOND 1 1 2 1 2 1 7 1 3 1 8 1 4 1 9 1 5 2 3 1 6 2 4 1 7 2 10 1 8 3 11 1 9 3 12 1 10 3 13 1 11 4 5 2 12 4 6 1 @SUBSTRUCTURE 1 PRCH 1 @COMMENT COMMENT ISOBUTYRALDEHYDE, H-C2-C4-H = 60 DEG @MOLECULE CO10M 13 12 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.0000 0.0000 0.0000 C.3 1 PRCH -0.4709 2 C2 0.0000 0.0000 1.5244 C.3 1 PRCH -0.2587 3 C3 1.4047 0.0000 2.1195 C.3 1 PRCH -0.4945 4 C4 -0.8062 1.1636 2.0606 C.2 1 PRCH 0.3392 5 O1 -1.7197 1.7066 1.4558 O.2 1 PRCH -0.5028 6 H1 -0.5124 1.5270 3.0693 H 1 PRCH 0.1538 7 H2 -1.0202 0.0222 -0.3860 H 1 PRCH 0.1977 8 H3 0.5216 0.8832 -0.3802 H 1 PRCH 0.1649 9 H4 0.5060 -0.8894 -0.3846 H 1 PRCH 0.1617 10 H5 -0.5300 -0.9033 1.8655 H 1 PRCH 0.1947 11 H6 1.3791 0.0034 3.2135 H 1 PRCH 0.1664 12 H7 1.9589 -0.8856 1.7989 H 1 PRCH 0.1792 13 H8 1.9621 0.8824 1.7898 H 1 PRCH 0.1695 @BOND 1 1 2 1 2 1 7 1 3 1 8 1 4 1 9 1 5 2 3 1 6 2 4 1 7 2 10 1 8 3 11 1 9 3 12 1 10 3 13 1 11 4 5 2 12 4 6 1 @SUBSTRUCTURE 1 PRCH 1 @COMMENT COMMENT ISOBUTYRALDEHYDE, H-C2-C4-H = 90 DEG @MOLECULE CO10N 13 12 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.0000 0.0000 0.0000 C.3 1 PRCH -0.4817 2 C2 0.0000 0.0000 1.5299 C.3 1 PRCH -0.2439 3 C3 1.4066 0.0000 2.1146 C.3 1 PRCH -0.4970 4 C4 -0.8065 1.1812 2.0310 C.2 1 PRCH 0.3315 5 O1 -1.9651 1.3930 1.7023 O.2 1 PRCH -0.5059 6 H1 -0.2850 1.8800 2.7210 H 1 PRCH 0.1556 7 H2 -1.0240 0.0224 -0.3778 H 1 PRCH 0.2005 8 H3 0.5287 0.8778 -0.3847 H 1 PRCH 0.1613 9 H4 0.5001 -0.8930 -0.3842 H 1 PRCH 0.1682 10 H5 -0.5393 -0.8957 1.8671 H 1 PRCH 0.2015 11 H6 1.3878 -0.0045 3.2087 H 1 PRCH 0.1682 12 H7 1.9628 -0.8812 1.7849 H 1 PRCH 0.1776 13 H8 1.9609 0.8862 1.7888 H 1 PRCH 0.1640 @BOND 1 1 2 1 2 1 7 1 3 1 8 1 4 1 9 1 5 2 3 1 6 2 4 1 7 2 10 1 8 3 11 1 9 3 12 1 10 3 13 1 11 4 5 2 12 4 6 1 @SUBSTRUCTURE 1 PRCH 1 @COMMENT COMMENT ISOBUTYRALDEHYDE, H-C2-C4-H = 120 DEG @MOLECULE CO10O 13 12 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.0000 0.0000 0.0000 C.3 1 PRCH -0.4907 2 C2 0.0000 0.0000 1.5322 C.3 1 PRCH -0.2461 3 C3 1.4164 0.0000 2.0978 C.3 1 PRCH -0.4974 4 C4 -0.7721 1.2097 2.0013 C.2 1 PRCH 0.3435 5 O1 -1.9867 1.2352 2.1400 O.2 1 PRCH -0.5047 6 H1 -0.1636 2.1200 2.1983 H 1 PRCH 0.1475 7 H2 -1.0221 -0.0234 -0.3857 H 1 PRCH 0.1926 8 H3 0.4950 0.8963 -0.3882 H 1 PRCH 0.1623 9 H4 0.5372 -0.8731 -0.3807 H 1 PRCH 0.1754 10 H5 -0.5487 -0.8782 1.8904 H 1 PRCH 0.2038 11 H6 1.4129 -0.0086 3.1917 H 1 PRCH 0.1742 12 H7 1.9662 -0.8807 1.7553 H 1 PRCH 0.1777 13 H8 1.9666 0.8868 1.7665 H 1 PRCH 0.1619 @BOND 1 1 2 1 2 1 7 1 3 1 8 1 4 1 9 1 5 2 3 1 6 2 4 1 7 2 10 1 8 3 11 1 9 3 12 1 10 3 13 1 11 4 5 2 12 4 6 1 @SUBSTRUCTURE 1 PRCH 1 @COMMENT COMMENT ISOBUTYRALDEHYDE, H-C2-C4-H = 150 DEG @MOLECULE CO10P 13 12 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.0000 0.0000 0.0000 C.3 1 PRCH -0.4962 2 C2 0.0000 0.0000 1.5295 C.3 1 PRCH -0.2542 3 C3 1.4248 0.0000 2.0858 C.3 1 PRCH -0.4963 4 C4 -0.7267 1.2219 2.0263 C.2 1 PRCH 0.3524 5 O1 -1.7359 1.2081 2.7162 O.2 1 PRCH -0.4998 6 H1 -0.2699 2.1881 1.7142 H 1 PRCH 0.1423 7 H2 -1.0178 -0.0322 -0.3983 H 1 PRCH 0.1829 8 H3 0.4919 0.8981 -0.3880 H 1 PRCH 0.1625 9 H4 0.5433 -0.8696 -0.3797 H 1 PRCH 0.1784 10 H5 -0.5500 -0.8690 1.9053 H 1 PRCH 0.2043 11 H6 1.4257 -0.0325 3.1787 H 1 PRCH 0.1829 12 H7 1.9763 -0.8694 1.7175 H 1 PRCH 0.1784 13 H8 1.9649 0.8983 1.7690 H 1 PRCH 0.1625 @BOND 1 1 2 1 2 1 7 1 3 1 8 1 4 1 9 1 5 2 3 1 6 2 4 1 7 2 10 1 8 3 11 1 9 3 12 1 10 3 13 1 11 4 5 2 12 4 6 1 @SUBSTRUCTURE 1 PRCH 1 @COMMENT COMMENT ISOBUTYRALDEHYDE, H-C2-C4-H = 180 DEG @MOLECULE CO11A 11 11 1 0 0 SMALL USER_CHARGES @ATOM 1 O1 0.0000 0.0000 0.0000 O.2 1 CO11 -0.5275 2 C2 0.0000 0.0000 1.2132 C.2 1 CO11 0.5287 3 C3 1.1038 0.0000 2.2747 C.3 1 CO11 -0.4179 4 C4 -1.0977 -0.1159 2.2747 C.3 1 CO11 -0.4179 5 C5 0.0235 -0.4470 3.2933 C.3 1 CO11 -0.3580 6 H6 1.4771 1.0137 2.4573 H 1 CO11 0.2043 7 H7 1.9552 -0.6603 2.0893 H 1 CO11 0.2069 8 H8 0.0798 -1.5159 3.5095 H 1 CO11 0.1873 9 H9 -0.0054 0.1023 4.2357 H 1 CO11 0.1828 10 H10 -1.8750 -0.8619 2.0893 H 1 CO11 0.2069 11 H11 -1.5754 0.8530 2.4572 H 1 CO11 0.2043 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 6 1 6 3 7 1 7 4 5 1 8 4 10 1 9 4 11 1 10 5 8 1 11 5 9 1 @SUBSTRUCTURE 1 CO11 1 @COMMENT COMMENT CYCLOBUTANONE, PUCKERED @MOLECULE CO11T 11 11 1 0 0 SMALL USER_CHARGES @ATOM 1 O1 0.0000 0.0000 0.0000 O.2 1 CO11 -0.5227 2 C2 0.0000 0.0000 1.2131 C.2 1 CO11 0.5278 3 C3 1.1086 0.0000 2.2708 C.3 1 CO11 -0.4244 4 C4 -1.1086 -0.0005 2.2708 C.3 1 CO11 -0.4244 5 C5 0.0001 -0.0016 3.3565 C.3 1 CO11 -0.3547 6 H6 1.7478 0.8878 2.2365 H 1 CO11 0.2077 7 H7 1.7495 -0.8865 2.2351 H 1 CO11 0.2077 8 H8 0.0004 -0.8884 3.9927 H 1 CO11 0.1839 9 H9 0.0000 0.8835 3.9951 H 1 CO11 0.1839 10 H10 -1.7490 -0.8874 2.2351 H 1 CO11 0.2077 11 H11 -1.7483 0.8869 2.2365 H 1 CO11 0.2077 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 6 1 6 3 7 1 7 4 5 1 8 4 10 1 9 4 11 1 10 5 8 1 11 5 9 1 @SUBSTRUCTURE 1 CO11 1 @COMMENT COMMENT CYCLOBUTANONE, PLANAR @MOLECULE CO12A 13 12 1 0 0 SMALL USER_CHARGES @ATOM 1 O1 0.0000 0.0000 0.0000 O.2 1 CO12 -0.5320 2 C2 0.0000 0.0000 1.2137 C.2 1 CO12 0.5587 3 O3 1.0934 0.0000 2.0015 O.3 1 CO12 -0.6151 4 C4 2.3478 -0.0008 1.2799 C.3 1 CO12 0.0091 5 C5 3.4316 0.0005 2.3331 C.3 1 CO12 -0.4486 6 C6 4.8066 0.0003 1.7244 C.2 1 CO12 0.3252 7 O7 5.0136 -0.0004 0.5182 O.2 1 CO12 -0.4927 8 H8 -0.8974 0.0002 1.8461 H 1 CO12 0.1932 9 H9 2.4018 -0.8828 0.6386 H 1 CO12 0.2081 10 H10 2.4015 0.8799 0.6367 H 1 CO12 0.2082 11 H11 3.3353 0.8767 2.9867 H 1 CO12 0.2086 12 H12 3.3357 -0.8743 2.9884 H 1 CO12 0.2086 13 H13 5.6515 0.0007 2.4413 H 1 CO12 0.1687 @BOND 1 1 2 2 2 2 3 1 3 2 8 1 4 3 4 1 5 4 5 1 6 4 9 1 7 4 10 1 8 5 6 1 9 5 11 1 10 5 12 1 11 6 7 2 12 6 13 1 @SUBSTRUCTURE 1 CO12 1 @COMMENT COMMENT 2-FORMYL PROPANAL, O-C-C-C(=O) ANTI @MOLECULE CO12B 13 12 1 0 0 SMALL USER_CHARGES @ATOM 1 O1 0.0000 0.0000 0.0000 O.2 1 CO12 -0.5392 2 C2 0.0000 0.0000 1.2142 C.2 1 CO12 0.5660 3 O3 1.0932 0.0000 2.0004 O.3 1 CO12 -0.6034 4 C4 2.3463 0.0382 1.2789 C.3 1 CO12 -0.0047 5 C5 3.4227 0.1637 2.3284 C.3 1 CO12 -0.4479 6 C6 3.4162 1.5140 3.0030 C.2 1 CO12 0.3366 7 O7 2.7703 2.4705 2.6021 O.2 1 CO12 -0.4890 8 H8 -0.8971 -0.0035 1.8467 H 1 CO12 0.1940 9 H9 2.4492 -0.8773 0.6908 H 1 CO12 0.1932 10 H10 2.3430 0.8934 0.6013 H 1 CO12 0.2198 11 H11 3.3173 -0.6199 3.0873 H 1 CO12 0.2062 12 H12 4.4134 0.0206 1.8744 H 1 CO12 0.2041 13 H13 4.0660 1.6062 3.8962 H 1 CO12 0.1644 @BOND 1 1 2 2 2 2 8 1 3 2 3 1 4 3 4 1 5 4 10 1 6 4 9 1 7 4 5 1 8 5 12 1 9 5 11 1 10 5 6 1 11 6 13 1 12 6 7 2 @SUBSTRUCTURE 1 CO12 1 @COMMENT COMMENT 2-FORMYL PROPANAL, O-C-C-C(=O) GAUCHE @MOLECULE CO13A 12 11 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.0000 0.0000 0.0000 C.3 1 CO13 -0.4205 2 C2 0.0000 0.0000 1.5158 C.3 1 CO13 -0.4205 3 C3 1.3862 0.0000 2.0956 C.2 1 CO13 0.3303 4 C4 -1.3862 -0.0007 -0.5798 C.2 1 CO13 0.3303 5 O5 2.4109 0.0001 1.4262 O.2 1 CO13 -0.5009 6 O6 -2.4109 -0.0010 0.0896 O.2 1 CO13 -0.5009 7 H7 1.4413 -0.0001 3.2030 H 1 CO13 0.1655 8 H8 -1.4413 -0.0008 -1.6871 H 1 CO13 0.1655 9 H9 -0.5429 -0.8686 1.9096 H 1 CO13 0.2128 10 H10 -0.5429 0.8685 1.9098 H 1 CO13 0.2128 11 H11 0.5433 -0.8682 -0.3939 H 1 CO13 0.2128 12 H12 0.5425 0.8688 -0.3939 H 1 CO13 0.2128 @BOND 1 1 2 1 2 1 4 1 3 1 11 1 4 1 12 1 5 2 3 1 6 2 9 1 7 2 10 1 8 3 5 2 9 3 7 1 10 4 6 2 11 4 8 1 @SUBSTRUCTURE 1 CO13 1 @COMMENT COMMENT 4-OXOBUTANAL, O=CCC,CCC=O CIS, CCCC S-TRANS @MOLECULE CO13B 12 11 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.0000 0.0000 0.0000 C.3 1 CO13 -0.4224 2 C2 0.0000 0.0000 1.5157 C.3 1 CO13 -0.4223 3 C3 1.4021 0.0000 2.0681 C.2 1 CO13 0.3467 4 C4 0.5068 1.3073 -0.5522 C.2 1 CO13 0.3467 5 O5 2.4022 -0.1448 1.3795 O.2 1 CO13 -0.5050 6 O6 0.7347 2.2916 0.1367 O.2 1 CO13 -0.5050 7 H7 1.4878 0.1210 3.1660 H 1 CO13 0.1640 8 H8 0.6496 1.3440 -1.6503 H 1 CO13 0.1641 9 H9 -0.5204 -0.8793 1.9180 H 1 CO13 0.1984 10 H10 -0.5218 0.8792 1.9089 H 1 CO13 0.2182 11 H11 -1.0078 -0.1676 -0.4025 H 1 CO13 0.1984 12 H12 0.6314 -0.8042 -0.3931 H 1 CO13 0.2183 @BOND 1 1 12 1 2 1 11 1 3 1 4 1 4 1 2 1 5 2 10 1 6 2 9 1 7 2 3 1 8 3 7 1 9 3 5 2 10 4 8 1 11 4 6 2 @SUBSTRUCTURE 1 CO13 1 @COMMENT COMMENT 4-OXOBUTANAL, O=CCC,CCC=O CIS, CCCC GAUCHE @MOLECULE CO14A 12 11 1 0 0 SMALL USER_CHARGES @ATOM 1 O1 0.0000 0.0000 0.0000 O.2 1 CO14 -0.5150 2 C2 0.0000 0.0000 1.2282 C.2 1 CO14 0.4479 3 C3 1.3392 0.0000 1.9763 C.2 1 CO14 0.4479 4 O4 1.3392 0.0001 3.2045 O.2 1 CO14 -0.5150 5 C5 -1.2419 0.0000 2.0720 C.3 1 CO14 -0.5568 6 C6 2.5810 -0.0001 1.1326 C.3 1 CO14 -0.5568 7 H7 -2.1181 0.0000 1.4237 H 1 CO14 0.2078 8 H8 -1.2514 -0.8770 2.7248 H 1 CO14 0.2080 9 H9 -1.2514 0.8770 2.7248 H 1 CO14 0.2080 10 H10 3.4573 -0.0001 1.7808 H 1 CO14 0.2078 11 H11 2.5905 -0.8770 0.4797 H 1 CO14 0.2080 12 H12 2.5906 0.8769 0.4798 H 1 CO14 0.2080 @BOND 1 1 2 2 2 2 5 1 3 2 3 1 4 3 6 1 5 3 4 2 6 5 9 1 7 5 8 1 8 5 7 1 9 6 12 1 10 6 11 1 11 6 10 1 @SUBSTRUCTURE 1 CO14 1 @COMMENT COMMENT DIMETHYLGLYOXAL, S-TRANS @MOLECULE CO14B 12 11 1 0 0 SMALL USER_CHARGES @ATOM 1 O1 0.0000 0.0000 0.0000 O.2 1 CO14 -0.4852 2 C2 0.0000 0.0000 1.2245 C.2 1 CO14 0.4573 3 C3 1.3542 0.0000 1.9656 C.2 1 CO14 0.4573 4 O4 2.3290 -0.4893 1.4091 O.2 1 CO14 -0.4852 5 C5 -1.2652 -0.0153 2.0453 C.3 1 CO14 -0.5880 6 C6 1.4181 0.6183 3.3398 C.3 1 CO14 -0.5880 7 H7 -2.1205 -0.0777 1.3720 H 1 CO14 0.2260 8 H8 -1.2708 -0.8719 2.7272 H 1 CO14 0.1951 9 H9 -1.3465 0.8896 2.6552 H 1 CO14 0.1948 10 H10 2.4505 0.5931 3.6891 H 1 CO14 0.2260 11 H11 1.0644 1.6542 3.3121 H 1 CO14 0.1951 12 H12 0.7815 0.0735 4.0436 H 1 CO14 0.1949 @BOND 1 1 2 2 2 2 5 1 3 2 3 1 4 3 6 1 5 3 4 2 6 5 9 1 7 5 8 1 8 5 7 1 9 6 12 1 10 6 11 1 11 6 10 1 @SUBSTRUCTURE 1 CO14 1 @COMMENT COMMENT DIMETHYLGLYOXAL, CISOID @MOLECULE CO14T 12 11 1 0 0 SMALL USER_CHARGES @ATOM 1 O1 0.0000 0.0000 0.0000 O.2 1 CO14 -0.4809 2 C2 0.0000 0.0000 1.2240 C.2 1 CO14 0.4522 3 C3 1.3642 0.0000 1.9614 C.2 1 CO14 0.4522 4 O4 2.3882 0.0000 1.2911 O.2 1 CO14 -0.4809 5 C5 -1.2703 -0.0004 2.0376 C.3 1 CO14 -0.5833 6 C6 1.3791 0.0001 3.4699 C.3 1 CO14 -0.5833 7 H7 -2.1209 0.0008 1.3559 H 1 CO14 0.2258 8 H8 -1.3208 -0.8831 2.6823 H 1 CO14 0.1932 9 H9 -1.3202 0.8806 2.6848 H 1 CO14 0.1931 10 H10 2.4153 -0.0008 3.8083 H 1 CO14 0.2258 11 H11 0.8669 0.8826 3.8655 H 1 CO14 0.1931 12 H12 0.8652 -0.8811 3.8659 H 1 CO14 0.1931 @BOND 1 1 2 2 2 2 5 1 3 2 3 1 4 3 6 1 5 3 4 2 6 5 9 1 7 5 8 1 8 5 7 1 9 6 12 1 10 6 11 1 11 6 10 1 @SUBSTRUCTURE 1 CO14 1 @COMMENT COMMENT DIMETHYLGLYOXAL, CIS, TSTATE @MOLECULE HL04A 8 7 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.0000 0.0000 0.0000 C.3 1 HL04 0.0686 2 C2 0.0000 0.0000 1.5110 C.3 1 HL04 0.0686 3 F3 1.3289 0.0000 -0.4228 F 1 HL04 -0.4168 4 H4 -0.4981 -0.8918 -0.3875 H 1 HL04 0.1741 5 H5 -0.4981 0.8918 -0.3875 H 1 HL04 0.1741 6 F6 -1.3289 0.0001 1.9339 F 1 HL04 -0.4168 7 H7 0.4981 0.8918 1.8985 H 1 HL04 0.1741 8 H8 0.4980 -0.8918 1.8985 H 1 HL04 0.1741 @BOND 1 1 2 1 2 1 3 1 3 1 4 1 4 1 5 1 5 2 6 1 6 2 7 1 7 2 8 1 @SUBSTRUCTURE 1 HL04 1 @COMMENT COMMENT 1,2-DIFLUOROETHANE, ANTI @MOLECULE HL04B 8 7 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.0000 0.0000 0.0000 C.3 1 HL04 0.0762 2 C2 0.0000 0.0000 1.5005 C.3 1 HL04 0.0762 3 F3 1.3125 0.0000 -0.4640 F 1 HL04 -0.4103 4 H4 -0.5025 -0.8932 -0.3802 H 1 HL04 0.1768 5 H5 -0.5043 0.8951 -0.3796 H 1 HL04 0.1573 6 F6 0.4708 -1.2250 1.9647 F 1 HL04 -0.4103 7 H7 -1.0161 0.1504 1.8806 H 1 HL04 0.1573 8 H8 0.6541 0.7893 1.8801 H 1 HL04 0.1768 @BOND 1 1 5 1 2 1 4 1 3 1 3 1 4 1 2 1 5 2 8 1 6 2 7 1 7 2 6 1 @SUBSTRUCTURE 1 HL04 1 @COMMENT COMMENT 1,2-DIFLUOROETHANE, GAUCHE @MOLECULE HL05A 8 7 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.0000 0.0000 0.0000 C.3 1 HL05 -0.3864 2 C2 0.0000 0.0000 1.5133 C.3 1 HL05 -0.3864 3 Cl3 1.6834 0.0000 -0.5897 CL 1 HL05 -0.0835 4 H4 -0.4949 -0.8889 -0.3904 H 1 HL05 0.2350 5 H5 -0.4949 0.8889 -0.3904 H 1 HL05 0.2350 6 Cl6 -1.6834 0.0000 2.1030 CL 1 HL05 -0.0835 7 H7 0.4949 0.8889 1.9037 H 1 HL05 0.2350 8 H8 0.4949 -0.8889 1.9037 H 1 HL05 0.2350 @BOND 1 1 2 1 2 1 3 1 3 1 4 1 4 1 5 1 5 2 6 1 6 2 7 1 7 2 8 1 @SUBSTRUCTURE 1 HL05 1 @COMMENT COMMENT 1,2-DICHLOROETHANE, ANTI @MOLECULE HL05B 8 7 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.0000 0.0000 0.0000 C.3 1 HL05 -0.3864 2 C2 0.0000 0.0000 1.5120 C.3 1 HL05 -0.3864 3 CL3 1.6428 0.0000 -0.6804 CL 1 HL05 -0.0714 4 H4 -0.5231 -0.8744 -0.3881 H 1 HL05 0.2346 5 H5 -0.5012 0.9034 -0.3540 H 1 HL05 0.2231 6 CL6 0.6101 -1.5253 2.1924 CL 1 HL05 -0.0714 7 H7 -1.0251 0.1293 1.8658 H 1 HL05 0.2231 8 H8 0.6172 0.8106 1.9002 H 1 HL05 0.2346 @BOND 1 1 5 1 2 1 4 1 3 1 3 1 4 1 2 1 5 2 8 1 6 2 7 1 7 2 6 1 @SUBSTRUCTURE 1 HL05 1 @COMMENT COMMENT 1,2-DICHLOROETHANE, GAUCHE @MOLECULE HL08A 12 12 1 0 0 SMALL USER_CHARGES @ATOM 1 Cl1 0.0000 0.0000 0.0000 CL 1 HL08 -0.0926 2 C3 0.0000 0.0000 1.7804 C.3 1 HL08 -0.2492 3 C2 1.3436 0.0000 2.5154 C.3 1 HL08 -0.3143 4 C4 -0.3741 -1.2904 2.5153 C.3 1 HL08 -0.3144 5 C5 0.6547 -0.8713 3.5902 C.3 1 HL08 -0.3456 6 H6 2.0829 -0.5804 1.9573 H 1 HL08 0.1902 7 H7 1.7729 0.9637 2.7991 H 1 HL08 0.1815 8 H8 -0.6276 0.8355 2.0973 H 1 HL08 0.2175 9 H9 -1.4192 -1.4345 2.7991 H 1 HL08 0.1815 10 H10 -0.0224 -2.1621 1.9573 H 1 HL08 0.1902 11 H11 0.1959 -0.2604 4.3720 H 1 HL08 0.1741 12 H12 1.2474 -1.6602 4.0579 H 1 HL08 0.1810 @BOND 1 1 2 1 2 3 2 1 3 3 5 1 4 3 6 1 5 3 7 1 6 2 4 1 7 2 8 1 8 4 5 1 9 4 9 1 10 4 10 1 11 5 11 1 12 5 12 1 @SUBSTRUCTURE 1 HL08 1 @COMMENT COMMENT CHLOROCYCLOBUTANE @MOLECULE HL08J 12 12 1 0 0 SMALL USER_CHARGES @ATOM 1 Cl1 0.0000 0.0000 0.0000 CL 1 HL08 -0.0988 2 C3 0.0000 0.0000 1.7845 C.3 1 HL08 -0.2523 3 C2 1.3943 0.0000 2.4421 C.3 1 HL08 -0.3252 4 C4 -0.3234 -1.3563 2.4421 C.3 1 HL08 -0.3252 5 C5 1.0752 -1.3617 3.1049 C.3 1 HL08 -0.3392 6 H6 2.2190 -0.0190 1.7269 H 1 HL08 0.2002 7 H7 1.5541 0.8324 3.1325 H 1 HL08 0.1817 8 H8 -0.6496 0.8227 2.0869 H 1 HL08 0.2196 9 H9 -1.1701 -1.3187 3.1326 H 1 HL08 0.1817 10 H10 -0.4962 -2.1629 1.7269 H 1 HL08 0.2002 11 H11 1.0618 -1.3447 4.1969 H 1 HL08 0.1754 12 H12 1.7220 -2.1809 2.7843 H 1 HL08 0.1820 @BOND 1 1 2 1 2 3 2 1 3 3 5 1 4 3 6 1 5 3 7 1 6 2 4 1 7 2 8 1 8 4 5 1 9 4 9 1 10 4 10 1 11 5 11 1 12 5 12 1 @SUBSTRUCTURE 1 HL08 1 @COMMENT COMMENT CHLOROCYCLOBUTANE, PLANAR @MOLECULE HL09A 11 10 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.0000 0.0000 0.0000 C.3 1 HL09 -0.5019 2 C2 0.0000 0.0000 1.5249 C.3 1 HL09 -0.3516 3 C3 1.4029 0.0000 2.0863 C.3 1 HL09 0.1267 4 F1 1.3489 -0.0006 3.4837 F 1 HL09 -0.4256 5 H1 0.5081 0.8844 -0.3954 H 1 HL09 0.1622 6 H2 0.5085 -0.8842 -0.3954 H 1 HL09 0.1622 7 H3 -1.0201 -0.0002 -0.3904 H 1 HL09 0.1763 8 H4 -0.5252 0.8798 1.9091 H 1 HL09 0.1758 9 H5 -0.5254 -0.8797 1.9091 H 1 HL09 0.1758 10 H6 1.9582 -0.8895 1.7704 H 1 HL09 0.1500 11 H7 1.9578 0.8900 1.7712 H 1 HL09 0.1500 @BOND 1 1 7 1 2 1 6 1 3 1 5 1 4 1 2 1 5 2 9 1 6 2 8 1 7 2 3 1 8 3 11 1 9 3 10 1 10 3 4 1 @SUBSTRUCTURE 1 HL09 1 @COMMENT COMMENT 1-FLUOROPROPANE, ANTI @MOLECULE HL09B 11 10 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.0000 0.0000 0.0000 C.3 1 HL09 -0.4879 2 C2 0.0000 0.0000 1.5234 C.3 1 HL09 -0.3488 3 C3 1.3988 0.0000 2.0945 C.3 1 HL09 0.1128 4 F1 2.0779 -1.1436 1.6553 F 1 HL09 -0.4256 5 H1 0.4944 0.8948 -0.3900 H 1 HL09 0.1554 6 H2 0.5346 -0.8734 -0.3771 H 1 HL09 0.1864 7 H3 -1.0183 -0.0220 -0.3955 H 1 HL09 0.1655 8 H4 -0.5284 0.8796 1.9101 H 1 HL09 0.1581 9 H5 -0.5279 -0.8815 1.9016 H 1 HL09 0.1749 10 H6 1.9672 0.8728 1.7553 H 1 HL09 0.1506 11 H7 1.3924 -0.0169 3.1888 H 1 HL09 0.1585 @BOND 1 1 7 1 2 1 6 1 3 1 5 1 4 1 2 1 5 2 9 1 6 2 8 1 7 2 3 1 8 3 11 1 9 3 10 1 10 3 4 1 @SUBSTRUCTURE 1 HL09 1 @COMMENT COMMENT 1-FLUOROPROPANE, GAUCHE @MOLECULE HL10A 11 10 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.0000 0.0000 0.0000 C.3 1 HL10 -0.4908 2 C2 0.0000 0.0000 1.5258 C.3 1 HL10 -0.3084 3 C3 1.4158 0.0000 2.0684 C.3 1 HL10 -0.3795 4 CL1 1.4392 -0.0015 3.8570 CL 1 HL10 -0.1060 5 H1 0.5076 0.8848 -0.3950 H 1 HL10 0.1633 6 H2 0.5076 -0.8848 -0.3950 H 1 HL10 0.1633 7 H3 -1.0220 0.0000 -0.3872 H 1 HL10 0.1770 8 H4 -0.5291 0.8792 1.9057 H 1 HL10 0.1820 9 H5 -0.5290 -0.8793 1.9056 H 1 HL10 0.1820 10 H6 1.9626 -0.8861 1.7410 H 1 HL10 0.2086 11 H7 1.9622 0.8869 1.7425 H 1 HL10 0.2086 @BOND 1 1 7 1 2 1 6 1 3 1 5 1 4 1 2 1 5 2 9 1 6 2 8 1 7 2 3 1 8 3 11 1 9 3 10 1 10 3 4 1 @SUBSTRUCTURE 1 HL10 1 @COMMENT COMMENT 1-CHLOROPROPANE, ANTI @MOLECULE HL10B 11 10 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.0000 0.0000 0.0000 C.3 1 HL10 -0.4849 2 C2 0.0000 0.0000 1.5227 C.3 1 HL10 -0.3134 3 C3 1.3893 0.0000 2.1335 C.3 1 HL10 -0.3759 4 CL1 2.2873 -1.5044 1.7651 CL 1 HL10 -0.1148 5 H1 0.5399 0.8684 -0.3891 H 1 HL10 0.1574 6 H2 0.4778 -0.9001 -0.3915 H 1 HL10 0.1893 7 H3 -1.0213 0.0378 -0.3868 H 1 HL10 0.1679 8 H4 -0.5108 0.8969 1.8943 H 1 HL10 0.1698 9 H5 -0.5565 -0.8621 1.9037 H 1 HL10 0.1823 10 H6 1.9877 0.8279 1.7484 H 1 HL10 0.2078 11 H7 1.3431 0.0769 3.2207 H 1 HL10 0.2144 @BOND 1 1 7 1 2 1 6 1 3 1 5 1 4 1 2 1 5 2 9 1 6 2 8 1 7 2 3 1 8 3 11 1 9 3 10 1 10 3 4 1 @SUBSTRUCTURE 1 HL10 1 @COMMENT COMMENT 1-CHLOROPROPANE, GAUCHE @MOLECULE IM01A 7 6 1 0 0 SMALL USER_CHARGES @ATOM 1 N1 0.0000 0.0000 0.0000 N.3 1 IM01 -0.8674 2 C2 0.0000 0.0000 1.3853 C.2 1 IM01 0.3113 3 N3 0.9950 0.0000 2.1940 N.2 1 IM01 -0.6770 4 H4 1.8812 0.0564 1.6772 H 1 IM01 0.3020 5 H5 0.8540 0.3082 -0.4504 H 1 IM01 0.3689 6 H6 -0.8378 0.3454 -0.4500 H 1 IM01 0.3743 7 H7 -1.0020 -0.0687 1.8117 H 1 IM01 0.1879 @BOND 1 1 6 1 2 1 5 1 3 1 2 am 4 2 7 1 5 2 3 2 6 3 4 1 @SUBSTRUCTURE 1 IM01 1 @COMMENT COMMENT FORMAMIDINE, H-N=C-N CIS, N PUCKERED @MOLECULE IM01B 7 6 1 0 0 SMALL USER_CHARGES @ATOM 1 N1 0.0000 0.0000 0.0000 N.3 1 IM01 -0.8510 2 C2 0.0000 0.0000 1.3784 C.2 1 IM01 0.2983 3 N3 1.0955 0.0000 2.0465 N.2 1 IM01 -0.6869 4 H4 0.8888 -0.0830 3.0430 H 1 IM01 0.3218 5 H5 0.9001 0.2389 -0.4022 H 1 IM01 0.3829 6 H6 -0.7864 0.4451 -0.4538 H 1 IM01 0.3651 7 H7 -1.0073 -0.0559 1.8067 H 1 IM01 0.1697 @BOND 1 1 6 1 2 1 5 1 3 1 2 am 4 2 7 1 5 2 3 2 6 3 4 1 @SUBSTRUCTURE 1 IM01 1 @COMMENT COMMENT FORMAMIDINE, H-N=C-N ANTI, N-PUCKERED @MOLECULE IM01T 7 6 1 0 0 SMALL USER_CHARGES @ATOM 1 N1 0.0000 0.0000 0.0000 N.3 1 IM01 -0.9045 2 C2 0.0000 0.0000 1.3713 C.2 1 IM01 0.3406 3 N3 0.9927 0.0000 2.1853 N.2 1 IM01 -0.6949 4 H4 1.8818 0.0001 1.6711 H 1 IM01 0.2977 5 H5 0.8642 0.0000 -0.5210 H 1 IM01 0.3846 6 H6 -0.8616 0.0000 -0.5214 H 1 IM01 0.3895 7 H7 -1.0051 0.0000 1.7960 H 1 IM01 0.1869 @BOND 1 1 6 1 2 1 5 1 3 1 2 am 4 2 7 1 5 2 3 2 6 3 4 1 @SUBSTRUCTURE 1 IM01 1 @COMMENT COMMENT FORMAMIDINE, H-N=C-N CIS, N PLANAR @MOLECULE IM02A 8 7 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.0000 0.0000 0.0000 C.2 1 IM02 -0.1256 2 N2 0.0000 0.0000 1.2767 N.2 1 IM02 -0.3960 3 C3 1.3030 0.0000 1.9233 C.3 1 IM02 -0.3087 4 H4 1.3743 -0.8815 2.5658 H 1 IM02 0.1785 5 H5 1.3739 0.8820 2.5652 H 1 IM02 0.1785 6 H6 2.1456 0.0000 1.2160 H 1 IM02 0.1394 7 H7 0.9120 -0.0005 -0.6124 H 1 IM02 0.1521 8 H8 -0.9514 0.0004 -0.5289 H 1 IM02 0.1819 @BOND 1 1 8 1 2 1 7 1 3 1 2 2 4 2 3 1 5 3 6 1 6 3 5 1 7 3 4 1 @SUBSTRUCTURE 1 IM02 1 @COMMENT COMMENT N-METHYLFORMALDEHYDEIMINE, H-C-N=C CIS @MOLECULE IM02T 8 7 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.0000 0.0000 0.0000 C.2 1 IM02 -0.1172 2 N2 0.0000 0.0000 1.2774 N.2 1 IM02 -0.4073 3 C3 1.3207 0.0000 1.9146 C.3 1 IM02 -0.3239 4 H4 1.1940 0.0000 2.9975 H 1 IM02 0.1842 5 H5 1.8944 0.8886 1.6314 H 1 IM02 0.1658 6 H6 1.8944 -0.8886 1.6313 H 1 IM02 0.1658 7 H7 0.9058 0.0000 -0.6217 H 1 IM02 0.1493 8 H8 -0.9544 0.0000 -0.5238 H 1 IM02 0.1833 @BOND 1 1 8 1 2 1 7 1 3 1 2 2 4 2 3 1 5 3 6 1 6 3 5 1 7 3 4 1 @SUBSTRUCTURE 1 IM02 1 @COMMENT COMMENT N-METHYLFORMALDEHYDEIMINE, H-C-N=C = 180 @MOLECULE IM04A 10 9 1 0 0 SMALL USER_CHARGES @ATOM 1 N1 0.0000 0.0000 0.0000 N.3 1 IM04 -0.8833 2 C2 0.0000 0.0000 1.3851 C.2 1 IM04 0.3094 3 N3 1.0093 0.0000 2.1768 N.2 1 IM04 -0.5216 4 C4 2.3185 -0.0567 1.5386 C.3 1 IM04 -0.3328 5 H5 0.8286 -0.3519 -0.4623 H 1 IM04 0.3842 6 H6 -0.8609 -0.2871 -0.4463 H 1 IM04 0.3742 7 H7 -0.9969 0.0664 1.8231 H 1 IM04 0.1912 8 H8 3.0886 -0.0293 2.3100 H 1 IM04 0.1841 9 H9 2.4799 0.7920 0.8604 H 1 IM04 0.1575 10 H10 2.4596 -0.9821 0.9603 H 1 IM04 0.1368 @BOND 1 1 6 1 2 1 5 1 3 1 2 am 4 2 7 1 5 2 3 2 6 3 4 1 7 4 10 1 8 4 9 1 9 4 8 1 @SUBSTRUCTURE 1 IM04 1 @COMMENT COMMENT N-METHYLFORMAMIDINE, N-C=N-C CIS, N-PUCKERED @MOLECULE IM04B 10 9 1 0 0 SMALL USER_CHARGES @ATOM 1 N1 0.0000 0.0000 0.0000 N.3 1 IM04 -0.8594 2 C2 0.0000 0.0000 1.3825 C.2 1 IM04 0.3113 3 N3 1.0829 0.0000 2.0620 N.2 1 IM04 -0.5215 4 C4 0.9368 0.1231 3.5015 C.3 1 IM04 -0.2947 5 H5 0.9003 -0.2519 -0.3943 H 1 IM04 0.3791 6 H6 -0.7781 -0.4758 -0.4391 H 1 IM04 0.3617 7 H7 -1.0043 0.0629 1.8261 H 1 IM04 0.1649 8 H8 1.4322 -0.7210 3.9898 H 1 IM04 0.1647 9 H9 -0.1117 0.1541 3.8365 H 1 IM04 0.1265 10 H10 1.4332 1.0366 3.8422 H 1 IM04 0.1673 @BOND 1 1 6 1 2 1 5 1 3 1 2 am 4 2 7 1 5 2 3 2 6 3 4 1 7 4 10 1 8 4 9 1 9 4 8 1 @SUBSTRUCTURE 1 IM04 1 @COMMENT COMMENT N-METHYLFORMAMIDINE, N-C=N-C TRANS, N-PUCKERED @MOLECULE IM04T 10 9 1 0 0 SMALL USER_CHARGES @ATOM 1 N1 0.0000 0.0000 0.0000 N.3 1 IM04 -0.9184 2 C2 0.0000 0.0000 1.3722 C.2 1 IM04 0.3385 3 N3 1.0070 0.0000 2.1693 N.2 1 IM04 -0.5372 4 C4 2.3165 0.0000 1.5317 C.3 1 IM04 -0.3296 5 H5 0.8567 0.0000 -0.5301 H 1 IM04 0.3996 6 H6 -0.8655 0.0000 -0.5147 H 1 IM04 0.3888 7 H7 -1.0006 0.0000 1.8065 H 1 IM04 0.1917 8 H8 3.0863 0.0000 2.3042 H 1 IM04 0.1825 9 H9 2.4707 0.8888 0.9026 H 1 IM04 0.1421 10 H10 2.4707 -0.8888 0.9026 H 1 IM04 0.1421 @BOND 1 1 6 1 2 1 5 1 3 1 2 am 4 2 7 1 5 2 3 2 6 3 4 1 7 4 10 1 8 4 9 1 9 4 8 1 @SUBSTRUCTURE 1 IM04 1 @COMMENT COMMENT N-METHYLFORMAMIDINE, N-C=N-C CIS, N-PLANAR @MOLECULE IM05A 9 8 1 0 0 SMALL USER_CHARGES @ATOM 1 N1 0.0000 0.0000 0.0000 N.3 1 IM05 -0.8831 2 C2 0.0000 0.0000 1.4001 C.2 1 IM05 0.6969 3 N3 1.0054 0.0000 2.1991 N.2 1 IM05 -0.7370 4 N4 -1.2996 -0.0173 1.9101 N.3 1 IM05 -0.8714 5 H5 0.9026 0.2178 -0.4064 H 1 IM05 0.3656 6 H6 -0.7326 0.5801 -0.3963 H 1 IM05 0.3757 7 H7 1.8774 0.1374 1.6833 H 1 IM05 0.3041 8 H8 -1.2776 -0.1734 2.9128 H 1 IM05 0.3840 9 H9 -1.9008 -0.6888 1.4431 H 1 IM05 0.3650 @BOND 1 1 6 1 2 1 5 1 3 1 2 am 4 2 4 am 5 2 3 2 6 3 7 1 7 4 9 1 8 4 8 1 @SUBSTRUCTURE 1 IM05 1 @COMMENT COMMENT GUANIDINE, N-PUCKERED @MOLECULE IM05T 9 8 1 0 0 SMALL USER_CHARGES @ATOM 1 N1 0.0000 0.0000 0.0000 N.3 1 IM05 -0.9579 2 C2 0.0000 0.0000 1.3819 C.2 1 IM05 0.8270 3 N3 1.0244 0.0000 2.1640 N.2 1 IM05 -0.7835 4 N4 -1.2589 0.0000 1.9324 N.3 1 IM05 -0.9346 5 H5 0.8736 0.0000 -0.4990 H 1 IM05 0.3892 6 H6 -0.8468 0.0000 -0.5443 H 1 IM05 0.3828 7 H7 1.8885 0.0000 1.6207 H 1 IM05 0.2953 8 H8 -1.3154 0.0000 2.9374 H 1 IM05 0.4044 9 H9 -2.1052 0.0000 1.3914 H 1 IM05 0.3773 @BOND 1 1 6 1 2 1 5 1 3 1 2 am 4 2 4 am 5 2 3 2 6 3 7 1 7 4 9 1 8 4 8 1 @SUBSTRUCTURE 1 IM05 1 @COMMENT COMMENT GUANIDINE, PLANAR @MOLECULE IM06A 12 11 1 0 0 SMALL USER_CHARGES @ATOM 1 N1 0.0000 0.0000 0.0000 N.2 1 IM06 -0.5915 2 C2 0.0000 0.0000 1.2835 C.2 1 IM06 0.7380 3 N3 1.0985 0.0000 2.1442 N.3 1 IM06 -0.9065 4 C4 1.2849 -0.1496 -0.6629 C.3 1 IM06 -0.3252 5 N5 -1.2127 0.0064 1.9849 N.3 1 IM06 -0.8806 6 H6 1.9781 -0.2421 1.7048 H 1 IM06 0.3831 7 H7 0.9425 -0.5341 2.9922 H 1 IM06 0.3771 8 H8 -1.9766 0.1494 1.3308 H 1 IM06 0.3804 9 H9 -1.2327 0.7068 2.7211 H 1 IM06 0.3609 10 H10 1.8577 -1.0180 -0.3024 H 1 IM06 0.1292 11 H11 1.1107 -0.2950 -1.7302 H 1 IM06 0.1829 12 H12 1.9146 0.7425 -0.5473 H 1 IM06 0.1521 @BOND 1 1 4 1 2 1 2 2 3 2 5 am 4 2 3 am 5 3 7 1 6 3 6 1 7 4 12 1 8 4 11 1 9 4 10 1 10 5 9 1 11 5 8 1 @SUBSTRUCTURE 1 IM06 1 @COMMENT COMMENT N2-METHYLGUANIDINE, N-PUCKERED @MOLECULE IM06T 12 11 1 0 0 SMALL USER_CHARGES @ATOM 1 N1 0.0000 0.0000 0.0000 N.2 1 IM06 -0.6339 2 C2 0.0000 0.0000 1.2882 C.2 1 IM06 0.8801 3 N3 1.1064 0.0000 2.1121 N.3 1 IM06 -0.9772 4 C4 1.3005 0.0000 -0.6415 C.3 1 IM06 -0.3195 5 N5 -1.2021 0.0001 1.9579 N.3 1 IM06 -0.9533 6 H6 2.0304 0.0000 1.7155 H 1 IM06 0.4056 7 H7 1.0324 0.0000 3.1159 H 1 IM06 0.3829 8 H8 -2.0357 0.0001 1.3935 H 1 IM06 0.4026 9 H9 -1.2824 0.0001 2.9595 H 1 IM06 0.3763 10 H10 1.9013 0.8893 -0.3938 H 1 IM06 0.1296 11 H11 1.9014 -0.8891 -0.3933 H 1 IM06 0.1296 12 H12 1.1553 -0.0003 -1.7234 H 1 IM06 0.1773 @BOND 1 1 4 1 2 1 2 2 3 2 5 am 4 2 3 am 5 3 7 1 6 3 6 1 7 4 12 1 8 4 11 1 9 4 10 1 10 5 9 1 11 5 8 1 @SUBSTRUCTURE 1 IM06 1 @COMMENT COMMENT N2-METHYLGUANADINE, PLANAR @MOLECULE IM07A 9 8 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.0000 0.0000 0.0000 C.2 1 BSCH -0.3823 2 C2 0.0000 0.0000 1.3412 C.2 1 BSCH -0.1958 3 C3 1.2375 0.0000 2.1247 C.2 1 BSCH 0.0968 4 N4 1.3474 -0.0001 3.4070 N.2 1 BSCH -0.6246 5 H5 0.9293 0.0003 -0.5625 H 1 BSCH 0.1952 6 H6 -0.9201 -0.0003 -0.5737 H 1 BSCH 0.1992 7 H7 0.4109 0.0000 3.8337 H 1 BSCH 0.3203 8 H8 -0.9399 -0.0003 1.8927 H 1 BSCH 0.1995 9 H9 2.1695 -0.0001 1.5514 H 1 BSCH 0.1918 @BOND 1 1 2 2 2 1 5 1 3 1 6 1 4 2 3 1 5 2 8 1 6 3 4 2 7 3 9 1 8 4 7 1 @SUBSTRUCTURE 1 BSCH 1 @COMMENT COMMENT BUTADIENE SCHIFF BASE, S-TRANS, HNCC C @MOLECULE IM07B 9 8 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.0000 0.0000 0.0000 C.2 1 BSCH -0.3500 2 C2 0.0000 0.0000 1.3404 C.2 1 BSCH -0.2089 3 C3 1.2359 0.0000 2.1418 C.2 1 BSCH 0.0798 4 N4 2.3966 -0.0003 1.5856 N.2 1 BSCH -0.6251 5 H5 0.9358 0.0002 -0.5487 H 1 BSCH 0.2251 6 H6 -0.9239 -0.0001 -0.5677 H 1 BSCH 0.1863 7 H7 3.1262 -0.0004 2.3055 H 1 BSCH 0.3293 8 H8 -0.9391 -0.0002 1.8888 H 1 BSCH 0.1912 9 H9 1.0967 0.0000 3.2305 H 1 BSCH 0.1723 @BOND 1 1 2 2 2 1 5 1 3 1 6 1 4 2 3 1 5 2 8 1 6 3 4 2 7 3 9 1 8 4 7 1 @SUBSTRUCTURE 1 BSCH 1 @COMMENT COMMENT BUTADIENE SCHIFF BASE, S-CIS, HNCC T @MOLECULE KT02A 20 20 1 0 0 SMALL USER_CHARGES @ATOM 1 O1 0.0000 0.0000 0.0000 O.3 1 2MEP -0.6575 2 C2 0.0000 0.0000 1.4243 C.3 1 2MEP 0.5147 3 C3 1.4150 0.0000 1.9604 C.3 1 2MEP -0.3406 4 C4 2.1788 1.2079 1.4188 C.3 1 2MEP -0.3418 5 C5 2.0677 1.2637 -0.1031 C.3 1 2MEP -0.3271 6 C6 0.6062 1.1856 -0.5147 C.3 1 2MEP -0.0065 7 O7 -0.6401 -1.1537 1.8626 O.3 1 2MEP -0.6385 8 C8 -2.0073 -1.2097 1.4612 C.3 1 2MEP -0.1706 9 H9 -0.5516 0.9016 1.7668 H 1 2MEP 0.1241 10 H10 1.8795 -0.9343 1.6284 H 1 2MEP 0.1844 11 H11 1.3880 -0.0056 3.0550 H 1 2MEP 0.1774 12 H12 3.2271 1.1700 1.7331 H 1 2MEP 0.1742 13 H13 1.7557 2.1270 1.8456 H 1 2MEP 0.1547 14 H14 2.5980 0.4135 -0.5464 H 1 2MEP 0.1734 15 H15 2.5207 2.1806 -0.4989 H 1 2MEP 0.1635 16 H16 0.4878 1.1318 -1.5997 H 1 2MEP 0.1807 17 H17 0.0610 2.0736 -0.1534 H 1 2MEP 0.1416 18 H18 -2.5415 -0.3031 1.7741 H 1 2MEP 0.1387 19 H19 -2.0982 -1.3250 0.3793 H 1 2MEP 0.1812 20 H20 -2.4358 -2.0751 1.9662 H 1 2MEP 0.1741 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 6 1 6 6 1 1 7 2 7 1 8 7 8 1 9 9 2 1 10 10 3 1 11 11 3 1 12 12 4 1 13 13 4 1 14 14 5 1 15 15 5 1 16 16 6 1 17 17 6 1 18 18 8 1 19 19 8 1 20 20 8 1 @SUBSTRUCTURE 1 2MEP 1 @COMMENT COMMENT EQ 2-METHOXY-TETRAHYDROPYRAN, ME-O-C-C ANTI @MOLECULE KT02B 20 20 1 0 0 SMALL USER_CHARGES @ATOM 1 O1 0.0000 0.0000 0.0000 O.3 1 2MEP -0.6581 2 C2 0.0000 0.0000 1.4178 C.3 1 2MEP 0.4538 3 C3 1.4069 0.0000 1.9877 C.3 1 2MEP -0.3273 4 C4 2.2098 1.1737 1.4341 C.3 1 2MEP -0.3324 5 C5 2.1439 1.1607 -0.0910 C.3 1 2MEP -0.3348 6 C6 0.6952 1.1312 -0.5464 C.3 1 2MEP -0.0048 7 O7 -0.6590 1.1283 1.9457 O.3 1 2MEP -0.6385 8 C8 -2.0291 1.1832 1.5604 C.3 1 2MEP -0.1715 9 H9 -0.5495 -0.9154 1.6818 H 1 2MEP 0.1655 10 H10 1.8821 -0.9458 1.7037 H 1 2MEP 0.1663 11 H11 1.3452 0.0327 3.0800 H 1 2MEP 0.1791 12 H12 3.2483 1.1204 1.7784 H 1 2MEP 0.1662 13 H13 1.7885 2.1106 1.8133 H 1 2MEP 0.1822 14 H14 2.6521 0.2690 -0.4770 H 1 2MEP 0.1650 15 H15 2.6468 2.0369 -0.5174 H 1 2MEP 0.1628 16 H16 0.6116 1.0178 -1.6298 H 1 2MEP 0.1741 17 H17 0.1855 2.0576 -0.2528 H 1 2MEP 0.1621 18 H18 -2.1381 1.3267 0.4822 H 1 2MEP 0.1687 19 H19 -2.5512 0.2620 1.8489 H 1 2MEP 0.1468 20 H20 -2.4636 2.0289 2.0937 H 1 2MEP 0.1747 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 6 1 6 6 1 1 7 2 7 1 8 7 8 1 9 9 2 1 10 10 3 1 11 11 3 1 12 12 4 1 13 13 4 1 14 14 5 1 15 15 5 1 16 16 6 1 17 17 6 1 18 18 8 1 19 19 8 1 20 20 8 1 @SUBSTRUCTURE 1 2MEP 1 @COMMENT COMMENT AX 2-METHOXY-TETRAHYDROPYRAN, ME-O-C-C ANTI @MOLECULE KT03A 13 12 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.0000 0.0000 0.0000 C.3 1 KTO3 -0.1782 2 O2 0.0000 0.0000 1.4247 O.3 1 KTO3 -0.6207 3 C3 1.3025 0.0000 1.9484 C.3 1 KTO3 0.2860 4 O4 2.0299 1.1624 1.6473 O.3 1 KTO3 -0.6207 5 C5 1.4575 2.3189 2.2509 C.3 1 KTO3 -0.1782 6 H6 0.4510 0.9118 -0.4007 H 1 KTO3 0.1698 7 H7 0.5481 -0.8677 -0.3892 H 1 KTO3 0.1471 8 H8 -1.0435 -0.0629 -0.3075 H 1 KTO3 0.1773 9 H9 1.8960 -0.8249 1.5342 H 1 KTO3 0.1617 10 H10 1.1757 -0.1183 3.0320 H 1 KTO3 0.1617 11 H11 0.4561 2.5204 1.8611 H 1 KTO3 0.1698 12 H12 1.3970 2.1997 3.3404 H 1 KTO3 0.1471 13 H13 2.1212 3.1500 2.0137 H 1 KTO3 0.1773 @BOND 1 1 2 1 2 3 2 1 3 3 4 1 4 4 5 1 5 6 1 1 6 7 1 1 7 8 1 1 8 3 9 1 9 3 10 1 10 11 5 1 11 12 5 1 12 13 5 1 @SUBSTRUCTURE 1 KTO3 1 @COMMENT COMMENT 2,4-DIOXAPENTANE GAUCHE+,GAUCHE+ @MOLECULE KT03B 13 12 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.0000 0.0000 0.0000 C.3 1 KTO3 -0.1754 2 O2 0.0000 0.0000 1.4168 O.3 1 KTO3 -0.6191 3 C3 1.3164 0.0000 1.9305 C.3 1 KTO3 0.3188 4 O4 1.2757 -0.0905 3.3133 O.3 1 KTO3 -0.6104 5 C5 0.7299 -1.3295 3.7582 C.3 1 KTO3 -0.1745 6 H6 0.4972 0.8924 -0.4035 H 1 KTO3 0.1488 7 H7 0.4986 -0.8917 -0.4041 H 1 KTO3 0.1463 8 H8 -1.0436 0.0008 -0.3129 H 1 KTO3 0.1852 9 H9 1.8275 0.9427 1.6947 H 1 KTO3 0.1600 10 H10 1.8798 -0.8459 1.4904 H 1 KTO3 0.1233 11 H11 -0.3315 -1.4057 3.5134 H 1 KTO3 0.1808 12 H12 1.2667 -2.1744 3.3072 H 1 KTO3 0.1392 13 H13 0.8647 -1.3506 4.8392 H 1 KTO3 0.1768 @BOND 1 1 2 1 2 3 2 1 3 3 4 1 4 4 5 1 5 6 1 1 6 7 1 1 7 8 1 1 8 3 9 1 9 3 10 1 10 11 5 1 11 12 5 1 12 13 5 1 @SUBSTRUCTURE 1 KTO3 1 @COMMENT COMMENT 2,4 DIOXAPENTANE ANTI,GAUCHE @MOLECULE KT04A 20 20 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.0000 0.0000 0.0000 C.3 1 DIOX 0.0058 2 O2 0.0000 0.0000 1.4273 O.3 1 DIOX -0.6439 3 C3 1.3224 0.0000 1.9263 C.3 1 DIOX 0.4666 4 O4 2.0374 -1.1493 1.5194 O.3 1 DIOX -0.6440 5 C5 2.1355 -1.2049 0.0966 C.3 1 DIOX 0.0059 6 C6 0.7540 -1.2059 -0.5417 C.3 1 DIOX -0.1988 7 C7 0.8313 -1.1901 -2.0617 C.3 1 DIOX -0.4988 8 C8 1.2489 -0.0097 3.4278 C.3 1 DIOX -0.4905 9 H9 0.4650 0.9284 -0.3741 H 1 DIOX 0.1407 10 H10 -1.0497 -0.0052 -0.3062 H 1 DIOX 0.1816 11 H11 1.8454 0.8958 1.5379 H 1 DIOX 0.1342 12 H12 2.6928 -2.1161 -0.1368 H 1 DIOX 0.1817 13 H13 2.7147 -0.3407 -0.2727 H 1 DIOX 0.1406 14 H14 0.2306 -2.1055 -0.1976 H 1 DIOX 0.1878 15 H15 1.3512 -0.2943 -2.4174 H 1 DIOX 0.1601 16 H16 1.3715 -2.0642 -2.4373 H 1 DIOX 0.1716 17 H17 -0.1683 -1.1976 -2.5062 H 1 DIOX 0.1716 18 H18 0.7029 0.8669 3.7805 H 1 DIOX 0.1708 19 H19 0.7244 -0.9127 3.7442 H 1 DIOX 0.1861 20 H20 2.2550 -0.0102 3.8505 H 1 DIOX 0.1708 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 6 1 6 6 1 1 7 6 7 1 8 3 8 1 9 9 1 1 10 10 1 1 11 11 3 1 12 12 5 1 13 13 5 1 14 14 6 1 15 15 7 1 16 16 7 1 17 17 7 1 18 18 8 1 19 19 8 1 20 20 8 1 @SUBSTRUCTURE 1 DIOX 1 @COMMENT COMMENT 2,5-DIMETHYL-1,3-DIOXANE (5-EQ) @MOLECULE KT04B 20 20 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.0000 0.0000 0.0000 C.3 1 DIOX -0.0112 2 O2 0.0000 0.0000 1.4296 O.3 1 DIOX -0.6424 3 C3 1.3241 0.0000 1.9258 C.3 1 DIOX 0.4691 4 O4 2.0392 -1.1493 1.5166 O.3 1 DIOX -0.6425 5 C5 2.1318 -1.2015 0.0909 C.3 1 DIOX -0.0112 6 C6 0.7386 -1.2248 -0.5290 C.3 1 DIOX -0.1976 7 C7 -0.0014 -2.5124 -0.1885 C.3 1 DIOX -0.4793 8 C8 1.2552 -0.0087 3.4274 C.3 1 DIOX -0.4899 9 H9 0.4749 0.9239 -0.3691 H 1 DIOX 0.1499 10 H10 -1.0506 0.0064 -0.3021 H 1 DIOX 0.1821 11 H11 1.8455 0.8958 1.5353 H 1 DIOX 0.1355 12 H12 2.6986 -2.1067 -0.1420 H 1 DIOX 0.1821 13 H13 2.7000 -0.3303 -0.2744 H 1 DIOX 0.1499 14 H14 0.8393 -1.1285 -1.6194 H 1 DIOX 0.1635 15 H15 -0.1022 -2.6091 0.8932 H 1 DIOX 0.1983 16 H16 -1.0017 -2.5167 -0.6318 H 1 DIOX 0.1579 17 H17 0.5401 -3.3851 -0.5658 H 1 DIOX 0.1579 18 H18 0.7093 0.8677 3.7810 H 1 DIOX 0.1714 19 H19 0.7325 -0.9117 3.7469 H 1 DIOX 0.1850 20 H20 2.2626 -0.0079 3.8473 H 1 DIOX 0.1714 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 6 1 6 6 1 1 7 6 7 1 8 3 8 1 9 9 1 1 10 10 1 1 11 11 3 1 12 12 5 1 13 13 5 1 14 14 6 1 15 15 7 1 16 16 7 1 17 17 7 1 18 18 8 1 19 19 8 1 20 20 8 1 @SUBSTRUCTURE 1 DIOX 1 @COMMENT COMMENT 2,5-DIMETHYL-1,3-DIOXANE (5-AXIAL) @MOLECULE KT05A 10 9 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.0000 0.0000 0.0000 C.3 1 KT05 -0.1791 2 O2 0.0000 0.0000 1.4250 O.3 1 KT05 -0.6189 3 C3 1.2991 0.0000 1.9541 C.3 1 KT05 0.2729 4 O4 2.0191 1.1766 1.6628 O.3 1 KT05 -0.7340 5 H1 1.5254 1.9108 2.0682 H 1 KT05 0.4397 6 H6 0.4654 0.9045 -0.3996 H 1 KT05 0.1716 7 H7 0.5341 -0.8766 -0.3886 H 1 KT05 0.1472 8 H8 -1.0442 -0.0468 -0.3076 H 1 KT05 0.1778 9 H9 1.9026 -0.8131 1.5338 H 1 KT05 0.1589 10 H10 1.1673 -0.1429 3.0316 H 1 KT05 0.1640 @BOND 1 1 8 1 2 1 7 1 3 1 6 1 4 1 2 1 5 2 3 1 6 3 10 1 7 3 9 1 8 3 4 1 9 4 5 1 @SUBSTRUCTURE 1 KT05 1 @COMMENT COMMENT METHOXYMETHANOL, COCO G+, HOCO G+ @MOLECULE KT05B 10 9 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.0000 0.0000 0.0000 C.3 1 KT05 -0.1861 2 O2 0.0000 0.0000 1.4179 O.3 1 KT05 -0.6005 3 C3 1.2964 0.0000 1.9571 C.3 1 KT05 0.2775 4 O4 2.0311 1.1749 1.6995 O.3 1 KT05 -0.7326 5 H1 2.4358 1.0969 0.8207 H 1 KT05 0.4397 6 H6 0.3571 0.9536 -0.4042 H 1 KT05 0.1555 7 H7 0.6189 -0.8173 -0.3983 H 1 KT05 0.1376 8 H8 -1.0326 -0.1507 -0.3127 H 1 KT05 0.1881 9 H9 1.8480 -0.8845 1.5972 H 1 KT05 0.1332 10 H10 1.1629 -0.0508 3.0364 H 1 KT05 0.1874 @BOND 1 1 8 1 2 1 7 1 3 1 6 1 4 1 2 1 5 2 3 1 6 3 10 1 7 3 9 1 8 3 4 1 9 4 5 1 @SUBSTRUCTURE 1 KT05 1 @COMMENT COMMENT METHOXYMETHANOL, COCO G+, HOCO G- @MOLECULE NC03A 11 10 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.0000 0.0000 0.0000 C.3 1 NC03 -0.5269 2 C2 0.0000 0.0000 1.5127 C.3 1 NC03 -0.2162 3 N3 1.4255 0.0000 2.0343 N.3 1 NC03 -0.8570 4 H4 -1.0341 0.0001 -0.3492 H 1 NC03 0.2524 5 H5 0.4848 0.8911 -0.4059 H 1 NC03 0.2088 6 H6 0.4846 -0.8912 -0.4059 H 1 NC03 0.2088 7 H7 -0.4750 -0.8875 1.9316 H 1 NC03 0.2618 8 H8 -0.4750 0.8875 1.9315 H 1 NC03 0.2618 9 H9 1.4623 0.0001 3.0623 H 1 NC03 0.4734 10 H10 1.9401 -0.8277 1.7060 H 1 NC03 0.4666 11 H11 1.9402 0.8276 1.7059 H 1 NC03 0.4666 @BOND 1 1 6 1 2 1 5 1 3 1 4 1 4 1 2 1 5 2 8 1 6 2 7 1 7 2 3 1 8 3 11 1 9 3 10 1 10 3 9 1 @SUBSTRUCTURE 1 NC03 1 @COMMENT COMMENT N-ETHYLAMINE CATION @MOLECULE NC03T 11 10 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.0000 0.0000 0.0000 C.3 1 NC03 -0.5431 2 C2 0.0000 0.0000 1.5137 C.3 1 NC03 -0.1901 3 N3 1.4390 0.0000 2.0479 N.3 1 NC03 -0.8799 4 H4 -1.0346 0.0000 -0.3492 H 1 NC03 0.2522 5 H5 0.4836 0.8931 -0.4033 H 1 NC03 0.2119 6 H6 0.4836 -0.8931 -0.4033 H 1 NC03 0.2119 7 H7 -0.4824 -0.8854 1.9267 H 1 NC03 0.2603 8 H8 -0.4824 0.8854 1.9267 H 1 NC03 0.2603 9 H9 1.6379 0.8257 2.6263 H 1 NC03 0.4727 10 H10 1.6379 -0.8257 2.6263 H 1 NC03 0.4727 11 H11 2.1195 0.0000 1.2770 H 1 NC03 0.4708 @BOND 1 1 6 1 2 1 5 1 3 1 4 1 4 1 2 1 5 2 8 1 6 2 7 1 7 2 3 1 8 3 11 1 9 3 10 1 10 3 9 1 @SUBSTRUCTURE 1 NC03 1 @COMMENT COMMENT N-ETHYLAMINE CATION, H11-N3-C2-C1=0 @MOLECULE NC05A 14 13 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.0000 0.0000 0.0000 C.3 1 NC05 -0.5246 2 C2 0.0000 0.0000 1.5266 C.3 1 NC05 -0.3553 3 C3 1.3866 0.0000 2.1427 C.3 1 NC05 -0.2134 4 N4 2.1425 1.2560 1.7477 N.3 1 NC05 -0.8646 5 H5 0.3766 0.9351 -0.4288 H 1 NC05 0.1522 6 H6 0.5911 -0.8296 -0.3979 H 1 NC05 0.1970 7 H7 -1.0191 -0.1148 -0.3725 H 1 NC05 0.2386 8 H8 -0.4963 -0.9028 1.8954 H 1 NC05 0.2429 9 H9 -0.5801 0.8434 1.9191 H 1 NC05 0.2026 10 H10 1.9919 -0.8378 1.7911 H 1 NC05 0.2558 11 H11 1.3621 -0.0094 3.2336 H 1 NC05 0.2612 12 H12 3.0884 1.2812 2.1506 H 1 NC05 0.4724 13 H13 2.2365 1.3225 0.7263 H 1 NC05 0.4702 14 H14 1.6473 2.0998 2.0650 H 1 NC05 0.4647 @BOND 1 1 7 1 2 1 6 1 3 1 5 1 4 1 2 1 5 2 9 1 6 2 8 1 7 2 3 1 8 3 11 1 9 3 10 1 10 3 4 1 11 4 14 1 12 4 13 1 13 4 12 1 @SUBSTRUCTURE 1 NC05 1 @COMMENT COMMENT N-PROPLYAMINE CATION, GAUCHE @MOLECULE NC05B 14 13 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.0000 0.0000 0.0000 C.3 1 NC05 -0.5019 2 C2 0.0000 0.0000 1.5275 C.3 1 NC05 -0.3522 3 C3 1.4202 0.0000 2.0584 C.3 1 NC05 -0.2050 4 N4 1.4186 0.0000 3.5767 N.3 1 NC05 -0.8631 5 H5 0.5000 0.8870 -0.3959 H 1 NC05 0.1929 6 H6 0.5004 -0.8868 -0.3959 H 1 NC05 0.1929 7 H7 -1.0255 -0.0002 -0.3718 H 1 NC05 0.2220 8 H8 -0.5328 -0.8838 1.8970 H 1 NC05 0.1984 9 H9 -0.5328 0.8838 1.8970 H 1 NC05 0.1984 10 H10 1.9758 0.8885 1.7528 H 1 NC05 0.2566 11 H11 1.9758 -0.8885 1.7528 H 1 NC05 0.2566 12 H12 2.3698 -0.0001 3.9687 H 1 NC05 0.4728 13 H13 0.9313 0.8276 3.9443 H 1 NC05 0.4658 14 H14 0.9312 -0.8275 3.9443 H 1 NC05 0.4658 @BOND 1 1 2 1 2 1 5 1 3 1 6 1 4 1 7 1 5 2 3 1 6 2 8 1 7 2 9 1 8 3 4 1 9 3 10 1 10 3 11 1 11 4 12 1 12 4 13 1 13 4 14 1 @SUBSTRUCTURE 1 NC05 1 @COMMENT COMMENT N-PROPYLAMINE CATION, ANTI @MOLECULE NC07A 16 15 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.0000 0.0000 0.0000 C.3 1 NC07 -0.5326 2 C2 0.0000 0.0000 1.5179 C.3 1 NC07 -0.1435 3 N3 1.3861 0.0000 2.0084 N.2 1 NC07 -0.8129 4 C4 1.7369 -0.0001 3.2910 C.2 1 NC07 1.0761 5 N5 0.7985 -0.0001 4.2425 N.3 1 NC07 -0.9320 6 N6 3.0295 -0.0001 3.6416 N.3 1 NC07 -0.9321 7 H7 -1.0290 0.0000 -0.3633 H 1 NC07 0.2273 8 H8 0.4940 -0.8917 -0.3926 H 1 NC07 0.2004 9 H9 0.4940 0.8917 -0.3926 H 1 NC07 0.2004 10 H10 -0.5107 0.8916 1.8967 H 1 NC07 0.2138 11 H11 -0.5107 -0.8916 1.8967 H 1 NC07 0.2138 12 H12 -0.1853 0.0000 4.0131 H 1 NC07 0.4581 13 H13 1.0413 -0.0002 5.2241 H 1 NC07 0.4444 14 H14 3.7659 -0.0001 2.9489 H 1 NC07 0.4438 15 H15 3.3168 -0.0001 4.6109 H 1 NC07 0.4436 16 H16 2.1239 0.0000 1.3125 H 1 NC07 0.4314 @BOND 1 1 9 1 2 1 8 1 3 1 7 1 4 1 2 1 5 2 11 1 6 2 10 1 7 2 3 1 8 3 16 1 9 3 4 2 10 4 6 am 11 4 5 am 12 5 13 1 13 5 12 1 14 6 15 1 15 6 14 1 @SUBSTRUCTURE 1 NC07 1 @COMMENT COMMENT ETHYLGUANIDINE CATION, C-C-N=C ANTI @MOLECULE NC07B 16 15 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.0000 0.0000 0.0000 C.3 1 NC07 -0.4932 2 C2 0.0000 0.0000 1.5217 C.3 1 NC07 -0.1761 3 N3 1.3545 0.0000 2.0954 N.2 1 NC07 -0.7871 4 C4 2.0706 -1.0842 2.3790 C.2 1 NC07 1.0389 5 N5 1.6681 -2.2967 1.9840 N.3 1 NC07 -0.9229 6 N6 3.2012 -0.9749 3.0905 N.3 1 NC07 -0.9235 7 H7 -1.0288 0.0238 -0.3667 H 1 NC07 0.2186 8 H8 0.4856 -0.8877 -0.4139 H 1 NC07 0.1669 9 H9 0.5185 0.8790 -0.3878 H 1 NC07 0.2016 10 H10 -0.4942 0.8926 1.9095 H 1 NC07 0.2413 11 H11 -0.5353 -0.8581 1.9367 H 1 NC07 0.2160 12 H12 0.9670 -2.4127 1.2655 H 1 NC07 0.4538 13 H13 2.0603 -3.1351 2.3927 H 1 NC07 0.4459 14 H14 3.4147 -0.1367 3.6150 H 1 NC07 0.4441 15 H15 3.8864 -1.7189 3.1055 H 1 NC07 0.4438 16 H16 1.8151 0.8974 2.2071 H 1 NC07 0.4319 @BOND 1 1 2 1 2 1 7 1 3 1 8 1 4 1 9 1 5 2 3 1 6 2 10 1 7 2 11 1 8 3 4 2 9 3 16 1 10 4 5 am 11 4 6 am 12 5 12 1 13 5 13 1 14 6 14 1 15 6 15 1 @SUBSTRUCTURE 1 NC07 1 @COMMENT COMMENT ETHYLGUANIDINE CATION, C-C-N=C GAUCHE @MOLECULE NC11A 11 10 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.0000 0.0000 0.0000 C.2 1 NC11 0.4773 2 N2 0.0000 0.0000 1.3108 N.3 1 NC11 -0.7000 3 C3 1.2097 0.0000 2.1383 C.3 1 NC11 -0.3485 4 N4 1.0903 0.0000 -0.7419 N.2 1 NC11 -0.8483 5 H5 -0.9573 0.0000 -0.5120 H 1 NC11 0.3144 6 H6 -0.9051 0.0000 1.7704 H 1 NC11 0.4577 7 H7 0.9070 0.0000 3.1827 H 1 NC11 0.2586 8 H8 1.7989 0.8983 1.9406 H 1 NC11 0.2325 9 H9 1.7989 -0.8983 1.9406 H 1 NC11 0.2325 10 H10 2.0260 0.0000 -0.3499 H 1 NC11 0.4606 11 H11 1.0155 0.0000 -1.7529 H 1 NC11 0.4633 @BOND 1 1 5 1 2 1 4 2 3 1 2 am 4 2 6 1 5 2 3 1 6 3 9 1 7 3 8 1 8 3 7 1 9 4 11 1 10 4 10 1 @SUBSTRUCTURE 1 NC11 1 @COMMENT COMMENT N-METHYLFORMAMIDINE CATION, C-N-C=N CIS @MOLECULE NC11B 11 10 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.0000 0.0000 0.0000 C.2 1 NC11 0.4967 2 N2 0.0000 0.0000 1.3088 N.3 1 NC11 -0.7037 3 C3 1.2170 0.0000 2.1334 C.3 1 NC11 -0.3190 4 N4 -1.0770 -0.0004 -0.7629 N.2 1 NC11 -0.8515 5 H5 0.9633 -0.0001 -0.5015 H 1 NC11 0.3081 6 H6 -0.8907 0.0007 1.8040 H 1 NC11 0.4422 7 H7 1.2294 -0.8941 2.7565 H 1 NC11 0.2455 8 H8 1.2288 0.8932 2.7577 H 1 NC11 0.2455 9 H9 2.0881 0.0007 1.4795 H 1 NC11 0.2222 10 H10 -2.0216 -0.0001 -0.3905 H 1 NC11 0.4520 11 H11 -0.9832 -0.0007 -1.7722 H 1 NC11 0.4620 @BOND 1 1 2 am 2 1 4 2 3 1 5 1 4 2 3 1 5 2 6 1 6 3 7 1 7 3 8 1 8 3 9 1 9 4 10 1 10 4 11 1 @SUBSTRUCTURE 1 NC11 1 @COMMENT COMMENT N-METHYLFORMAMIDINE CATION, C-N-C=N TRANS @MOLECULE NH02A 13 12 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.0000 0.0000 0.0000 C.3 1 PROP -0.4849 2 C2 0.0000 0.0000 1.5252 C.3 1 PROP -0.3135 3 C3 1.4098 0.0000 2.1140 C.3 1 PROP -0.1227 4 N4 1.4948 0.0013 3.5754 N.3 1 PROP -0.8258 5 H5 0.5140 0.8835 -0.3898 H 1 PROP 0.1588 6 H6 0.5139 -0.8835 -0.3898 H 1 PROP 0.1588 7 H7 -1.0169 0.0001 -0.4008 H 1 PROP 0.1648 8 H8 -0.5405 -0.8789 1.8983 H 1 PROP 0.1468 9 H9 -0.5404 0.8790 1.8983 H 1 PROP 0.1468 10 H10 1.9570 0.8766 1.7492 H 1 PROP 0.1600 11 H11 1.9564 -0.8776 1.7508 H 1 PROP 0.1600 12 H12 1.0007 0.8143 3.9401 H 1 PROP 0.3254 13 H13 1.0010 -0.8112 3.9415 H 1 PROP 0.3254 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 5 1 1 5 6 1 1 6 7 1 1 7 8 2 1 8 9 2 1 9 10 3 1 10 11 3 1 11 12 4 1 12 13 4 1 @SUBSTRUCTURE 1 PROP 1 @COMMENT COMMENT ANTI-PROPYLAMINE @MOLECULE NH02B 13 12 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.0000 0.0000 0.0000 C.3 1 PROP -0.4852 2 C2 0.0000 0.0000 1.5245 C.3 1 PROP -0.3128 3 C3 1.4045 0.0000 2.1318 C.3 1 PROP -0.1303 4 N4 2.2445 -1.1614 1.8341 N.3 1 PROP -0.8302 5 H5 0.5330 0.8735 -0.3887 H 1 PROP 0.1583 6 H6 0.4850 -0.8950 -0.3991 H 1 PROP 0.1478 7 H7 -1.0180 0.0247 -0.3975 H 1 PROP 0.1671 8 H8 -0.5471 -0.8765 1.8952 H 1 PROP 0.1467 9 H9 -0.5424 0.8806 1.8904 H 1 PROP 0.1560 10 H10 1.3290 0.0778 3.2218 H 1 PROP 0.1656 11 H11 1.9465 0.8909 1.7935 H 1 PROP 0.1591 12 H12 1.7571 -2.0131 2.1098 H 1 PROP 0.3252 13 H13 2.3966 -1.2326 0.8302 H 1 PROP 0.3327 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 5 1 1 5 6 1 1 6 7 1 1 7 8 2 1 8 9 2 1 9 10 3 1 10 11 3 1 11 12 4 1 12 13 4 1 @SUBSTRUCTURE 1 PROP 1 @COMMENT COMMENT GAUCHE-PROPYLAMINE @MOLECULE NH03A 13 12 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.0000 0.0000 0.0000 C.3 1 ISOP -0.4776 2 C2 0.0000 0.0000 1.5279 C.3 1 ISOP 0.0141 3 C3 1.4169 0.0000 2.0818 C.3 1 ISOP -0.4676 4 N4 -0.7291 1.1263 2.1229 N.3 1 ISOP -0.8210 5 H5 0.5047 0.8965 -0.3769 H 1 ISOP 0.1477 6 H6 0.5189 -0.8754 -0.4035 H 1 ISOP 0.1586 7 H7 -1.0225 -0.0033 -0.3908 H 1 ISOP 0.1529 8 H8 -0.5054 -0.9097 1.8749 H 1 ISOP 0.1617 9 H9 1.9807 -0.8661 1.7244 H 1 ISOP 0.1559 10 H10 1.9490 0.9027 1.7609 H 1 ISOP 0.1449 11 H11 1.3959 -0.0137 3.1732 H 1 ISOP 0.1815 12 H12 -0.3016 1.9971 1.8048 H 1 ISOP 0.3207 13 H13 -1.6842 1.1400 1.7652 H 1 ISOP 0.3281 @BOND 1 1 2 1 2 2 3 1 3 2 4 1 4 5 1 1 5 6 1 1 6 7 1 1 7 8 2 1 8 9 3 1 9 10 3 1 10 11 3 1 11 12 4 1 12 13 4 1 @SUBSTRUCTURE 1 ISOP 1 @COMMENT COMMENT ISOPROPYLAMINE - C1 (H-C-N-LP GAUCHE) @MOLECULE NH03B 13 12 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.0000 0.0000 0.0000 C.3 1 ISOP -0.4694 2 C2 0.0000 0.0000 1.5206 C.3 1 ISOP 0.0198 3 C3 1.4163 0.0000 2.0742 C.3 1 ISOP -0.4695 4 N4 -0.6773 1.2168 1.9831 N.3 1 ISOP -0.8303 5 H5 0.5077 0.8960 -0.3665 H 1 ISOP 0.1733 6 H6 0.5105 -0.8845 -0.3913 H 1 ISOP 0.1555 7 H7 -1.0217 0.0009 -0.3938 H 1 ISOP 0.1508 8 H8 -0.5032 -0.9209 1.8642 H 1 ISOP 0.1332 9 H9 1.9668 -0.8842 1.7406 H 1 ISOP 0.1555 10 H10 1.9421 0.8963 1.7353 H 1 ISOP 0.1733 11 H11 1.4111 0.0002 3.1691 H 1 ISOP 0.1508 12 H12 -1.6437 1.2132 1.6571 H 1 ISOP 0.3284 13 H13 -0.7249 1.2135 3.0019 H 1 ISOP 0.3284 @BOND 1 1 2 1 2 2 3 1 3 2 4 1 4 5 1 1 5 6 1 1 6 7 1 1 7 8 2 1 8 9 3 1 9 10 3 1 10 11 3 1 11 12 4 1 12 13 4 1 @SUBSTRUCTURE 1 ISOP 1 @COMMENT COMMENT ISOPROPYLAMINE - CS (H-C-N-LP ANTI) @MOLECULE NH03J 13 12 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.0000 0.0000 0.0000 C.3 1 NH03 -0.4998 2 C2 0.0000 0.0000 1.5227 C.3 1 NH03 0.0708 3 C3 1.4193 0.0000 2.0746 C.3 1 NH03 -0.5005 4 N1 -0.7732 -1.1365 2.0569 N.3 1 NH03 -0.8602 5 H5 -1.0238 -0.0142 -0.3866 H 1 NH03 0.1666 6 H6 0.4963 0.8909 -0.3957 H 1 NH03 0.1624 7 H7 0.5250 -0.8835 -0.3791 H 1 NH03 0.1506 8 H8 -0.4890 0.9240 1.8602 H 1 NH03 0.1609 9 H9 1.9670 0.8916 1.7562 H 1 NH03 0.1628 10 H10 1.4077 -0.0157 3.1688 H 1 NH03 0.1680 11 H11 1.9640 -0.8824 1.7215 H 1 NH03 0.1503 12 H12 -1.1264 -1.7142 1.2977 H 1 NH03 0.3340 13 H13 -0.1755 -1.7389 2.6181 H 1 NH03 0.3339 @BOND 1 1 2 1 2 2 3 1 3 2 4 1 4 5 1 1 5 6 1 1 6 7 1 1 7 8 2 1 8 9 3 1 9 10 3 1 10 11 3 1 11 12 4 1 12 13 4 1 @SUBSTRUCTURE 1 NH03 1 @COMMENT COMMENT ISOPROPYLAMINE, H-C-N-H12 = 120 DEG @MOLECULE NH03K 13 12 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.0000 0.0000 0.0000 C.3 1 NH03 -0.4924 2 C2 0.0000 0.0000 1.5227 C.3 1 NH03 0.0482 3 C3 1.4207 0.0000 2.0762 C.3 1 NH03 -0.4845 4 N1 -0.8130 -1.1299 1.9887 N.3 1 NH03 -0.8457 5 H5 -1.0246 -0.0237 -0.3801 H 1 NH03 0.1791 6 H6 0.4964 0.8911 -0.3928 H 1 NH03 0.1627 7 H7 0.5320 -0.8793 -0.3812 H 1 NH03 0.1460 8 H8 -0.5108 0.9195 1.8381 H 1 NH03 0.1617 9 H9 1.9805 0.8799 1.7434 H 1 NH03 0.1585 10 H10 1.4130 0.0028 3.1711 H 1 NH03 0.1556 11 H11 1.9555 -0.8951 1.7411 H 1 NH03 0.1504 12 H12 -0.7038 -1.9205 1.3569 H 1 NH03 0.3284 13 H13 -0.5217 -1.4341 2.9151 H 1 NH03 0.3319 @BOND 1 1 2 1 2 2 3 1 3 2 4 1 4 5 1 1 5 6 1 1 6 7 1 1 7 8 2 1 8 9 3 1 9 10 3 1 10 11 3 1 11 12 4 1 12 13 4 1 @SUBSTRUCTURE 1 NH03 1 @COMMENT COMMENT ISOPROPYLAMINE, H-C-N-H12 = 150 DEG @MOLECULE NH03L 13 12 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.0000 0.0000 0.0000 C.3 1 NH03 -0.4686 2 C2 0.0000 0.0000 1.5213 C.3 1 NH03 0.0147 3 C3 1.4226 0.0000 2.0775 C.3 1 NH03 -0.4776 4 N1 -0.8196 -1.1268 1.9829 N.3 1 NH03 -0.8211 5 H5 -1.0242 0.0114 -0.3781 H 1 NH03 0.1817 6 H6 0.5360 0.8674 -0.3950 H 1 NH03 0.1563 7 H7 0.4951 -0.9015 -0.3787 H 1 NH03 0.1447 8 H8 -0.5084 0.9097 1.8643 H 1 NH03 0.1619 9 H9 1.9881 0.8746 1.7401 H 1 NH03 0.1586 10 H10 1.4143 0.0049 3.1723 H 1 NH03 0.1529 11 H11 1.9566 -0.8976 1.7462 H 1 NH03 0.1477 12 H12 -0.3776 -1.9967 1.6818 H 1 NH03 0.3207 13 H13 -0.8183 -1.1532 3.0028 H 1 NH03 0.3280 @BOND 1 1 2 1 2 2 3 1 3 2 4 1 4 5 1 1 5 6 1 1 6 7 1 1 7 8 2 1 8 9 3 1 9 10 3 1 10 11 3 1 11 12 4 1 12 13 4 1 @SUBSTRUCTURE 1 NH03 1 @COMMENT COMMENT ISOPROPYLAMINE, H-C-N-H12 = 180 DEG @MOLECULE NH03M 13 12 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.0000 0.0000 0.0000 C.3 1 NH03 -0.4504 2 C2 0.0000 0.0000 1.5208 C.3 1 NH03 0.0123 3 C3 1.4230 0.0000 2.0780 C.3 1 NH03 -0.4841 4 N1 -0.8060 -1.1384 1.9993 N.3 1 NH03 -0.8260 5 H5 -1.0242 0.0280 -0.3765 H 1 NH03 0.1764 6 H6 0.5526 0.8560 -0.3995 H 1 NH03 0.1479 7 H7 0.4719 -0.9153 -0.3724 H 1 NH03 0.1493 8 H8 -0.4935 0.9085 1.8865 H 1 NH03 0.1565 9 H9 1.9920 0.8688 1.7325 H 1 NH03 0.1607 10 H10 1.4142 0.0114 3.1723 H 1 NH03 0.1544 11 H11 1.9552 -0.9004 1.7504 H 1 NH03 0.1498 12 H12 -0.1905 -1.9415 2.1371 H 1 NH03 0.3241 13 H13 -1.1550 -0.9241 2.9332 H 1 NH03 0.3288 @BOND 1 1 2 1 2 2 3 1 3 2 4 1 4 5 1 1 5 6 1 1 6 7 1 1 7 8 2 1 8 9 3 1 9 10 3 1 10 11 3 1 11 12 4 1 12 13 4 1 @SUBSTRUCTURE 1 NH03 1 @COMMENT COMMENT ISOPROPYLAMINE, H-C-N-H12 = 210 DEG @MOLECULE NH03N 13 12 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.0000 0.0000 0.0000 C.3 1 NH03 -0.4411 2 C2 0.0000 0.0000 1.5237 C.3 1 NH03 0.0303 3 C3 1.4211 0.0000 2.0738 C.3 1 NH03 -0.4963 4 N1 -0.7603 -1.1713 2.0058 N.3 1 NH03 -0.8508 5 H5 -1.0251 -0.0057 -0.3774 H 1 NH03 0.1645 6 H6 0.5194 0.8768 -0.4012 H 1 NH03 0.1411 7 H7 0.4965 -0.9026 -0.3674 H 1 NH03 0.1568 8 H8 -0.4974 0.9175 1.8664 H 1 NH03 0.1477 9 H9 1.9971 0.8477 1.6923 H 1 NH03 0.1643 10 H10 1.4197 0.0503 3.1669 H 1 NH03 0.1564 11 H11 1.9359 -0.9185 1.7714 H 1 NH03 0.1594 12 H12 -0.1722 -1.7523 2.5994 H 1 NH03 0.3342 13 H13 -1.5407 -0.8751 2.5859 H 1 NH03 0.3334 @BOND 1 1 2 1 2 2 3 1 3 2 4 1 4 5 1 1 5 6 1 1 6 7 1 1 7 8 2 1 8 9 3 1 9 10 3 1 10 11 3 1 11 12 4 1 12 13 4 1 @SUBSTRUCTURE 1 NH03 1 @COMMENT COMMENT ISOPROPYLAMINE, H-C-N-H12 = 240 DEG @MOLECULE NH03O 13 12 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.0000 0.0000 0.0000 C.3 1 NH03 -0.4495 2 C2 0.0000 0.0000 1.5243 C.3 1 NH03 0.0324 3 C3 1.4166 0.0000 2.0731 C.3 1 NH03 -0.4924 4 N1 -0.7011 -1.2048 1.9879 N.3 1 NH03 -0.8479 5 H5 -1.0232 -0.0385 -0.3850 H 1 NH03 0.1540 6 H6 0.4806 0.9006 -0.3957 H 1 NH03 0.1447 7 H7 0.5310 -0.8819 -0.3673 H 1 NH03 0.1662 8 H8 -0.5130 0.9218 1.8455 H 1 NH03 0.1372 9 H9 1.9872 0.8491 1.6884 H 1 NH03 0.1642 10 H10 1.4184 0.0573 3.1665 H 1 NH03 0.1535 11 H11 1.9242 -0.9224 1.7746 H 1 NH03 0.1710 12 H12 -0.3562 -1.4903 2.9016 H 1 NH03 0.3337 13 H13 -1.7003 -1.0369 2.0739 H 1 NH03 0.3330 @BOND 1 1 2 1 2 2 3 1 3 2 4 1 4 5 1 1 5 6 1 1 6 7 1 1 7 8 2 1 8 9 3 1 9 10 3 1 10 11 3 1 11 12 4 1 12 13 4 1 @SUBSTRUCTURE 1 NH03 1 @COMMENT COMMENT ISOPROPYLAMINE, H-C-N-H12 = 270 DEG @MOLECULE NH03P 13 12 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.0000 0.0000 0.0000 C.3 1 NH03 -0.4680 2 C2 0.0000 0.0000 1.5208 C.3 1 NH03 0.0204 3 C3 1.4159 0.0000 2.0745 C.3 1 NH03 -0.4710 4 N1 -0.6784 -1.2161 1.9826 N.3 1 NH03 -0.8310 5 H5 -1.0217 -0.0057 -0.3935 H 1 NH03 0.1509 6 H6 0.5060 0.8872 -0.3913 H 1 NH03 0.1548 7 H7 0.5116 -0.8936 -0.3667 H 1 NH03 0.1730 8 H8 -0.5041 0.9212 1.8622 H 1 NH03 0.1331 9 H9 1.9676 0.8823 1.7381 H 1 NH03 0.1562 10 H10 1.4113 0.0035 3.1695 H 1 NH03 0.1508 11 H11 1.9409 -0.8979 1.7381 H 1 NH03 0.1734 12 H12 -0.6984 -1.2296 3.0021 H 1 NH03 0.3286 13 H13 -1.6522 -1.2004 1.6803 H 1 NH03 0.3287 @BOND 1 1 2 1 2 2 3 1 3 2 4 1 4 5 1 1 5 6 1 1 6 7 1 1 7 8 2 1 8 9 3 1 9 10 3 1 10 11 3 1 11 12 4 1 12 13 4 1 @SUBSTRUCTURE 1 NH03 1 @COMMENT COMMENT ISOPROPYLAMINE, H-C-N-H12 = 300 DEG @MOLECULE NH04A 20 20 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.0000 0.0000 0.0000 C.3 1 CYCX -0.3091 2 C2 0.0000 0.0000 1.5272 C.3 1 CYCX -0.3178 3 C3 1.4259 0.0000 2.0740 C.3 1 CYCX -0.3079 4 C4 2.2312 -1.1775 1.5381 C.3 1 CYCX 0.0257 5 C5 2.2296 -1.1676 0.0143 C.3 1 CYCX -0.3079 6 C6 0.8087 -1.1751 -0.5455 C.3 1 CYCX -0.3178 7 N7 3.6117 -1.0746 2.0184 N.3 1 CYCX -0.8363 8 H8 -1.0271 -0.0328 -0.3821 H 1 CYCX 0.1607 9 H9 -0.5507 0.8670 1.9100 H 1 CYCX 0.1634 10 H10 1.9447 0.9214 1.7810 H 1 CYCX 0.1704 11 H11 2.7625 -0.2669 -0.3152 H 1 CYCX 0.1704 12 H12 0.8347 -1.1462 -1.6409 H 1 CYCX 0.1634 13 H13 4.1436 -1.8833 1.6953 H 1 CYCX 0.3282 14 H14 3.6198 -1.1227 3.0377 H 1 CYCX 0.3282 15 H15 0.4419 0.9387 -0.3598 H 1 CYCX 0.1540 16 H16 -0.5299 -0.8918 1.8882 H 1 CYCX 0.1500 17 H17 1.4159 -0.0246 3.1719 H 1 CYCX 0.1511 18 H18 1.7305 -2.1074 1.8700 H 1 CYCX 0.1303 19 H19 2.7957 -2.0292 -0.3643 H 1 CYCX 0.1511 20 H20 0.3117 -2.1147 -0.2687 H 1 CYCX 0.1500 @BOND 1 1 2 1 2 1 6 1 3 1 8 1 4 1 15 1 5 2 3 1 6 2 9 1 7 2 16 1 8 3 4 1 9 3 10 1 10 3 17 1 11 4 5 1 12 4 7 1 13 4 18 1 14 5 6 1 15 5 11 1 16 5 19 1 17 6 12 1 18 6 20 1 19 7 13 1 20 7 14 1 @SUBSTRUCTURE 1 CYCX 1 @COMMENT COMMENT EQUATORIAL-CYCLOHEXYLAMINE @MOLECULE NH04B 20 20 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.0000 0.0000 0.0000 C.3 1 CYCX -0.3133 2 C2 0.0000 0.0000 1.5271 C.3 1 CYCX -0.3035 3 C3 1.4272 0.0000 2.0700 C.3 1 CYCX -0.3122 4 C4 2.2465 -1.1705 1.5276 C.3 1 CYCX 0.0045 5 C5 2.2218 -1.1764 -0.0005 C.3 1 CYCX -0.3123 6 C6 0.7972 -1.1807 -0.5498 C.3 1 CYCX -0.3035 7 N7 1.6600 -2.4248 2.0154 N.3 1 CYCX -0.8346 8 H8 -1.0282 -0.0254 -0.3802 H 1 CYCX 0.1584 9 H9 -0.5424 0.8741 1.9073 H 1 CYCX 0.1531 10 H10 1.9293 0.9353 1.7887 H 1 CYCX 0.1528 11 H11 2.7536 -0.2852 -0.3598 H 1 CYCX 0.1529 12 H12 0.8210 -1.1460 -1.6457 H 1 CYCX 0.1531 13 H13 1.7091 -2.4470 3.0343 H 1 CYCX 0.3302 14 H14 2.2229 -3.2107 1.6887 H 1 CYCX 0.3302 15 H15 0.4457 0.9375 -0.3619 H 1 CYCX 0.1427 16 H16 -0.5231 -0.8905 1.8895 H 1 CYCX 0.1794 17 H17 1.4221 -0.0319 3.1680 H 1 CYCX 0.1507 18 H18 3.2934 -1.0400 1.8552 H 1 CYCX 0.1413 19 H19 2.7820 -2.0443 -0.3742 H 1 CYCX 0.1507 20 H20 0.3040 -2.1153 -0.2646 H 1 CYCX 0.1794 @BOND 1 1 2 1 2 1 6 1 3 1 8 1 4 1 15 1 5 2 3 1 6 2 9 1 7 2 16 1 8 3 4 1 9 3 10 1 10 3 17 1 11 4 5 1 12 4 7 1 13 4 18 1 14 5 6 1 15 5 11 1 16 5 19 1 17 6 12 1 18 6 20 1 19 7 13 1 20 7 14 1 @SUBSTRUCTURE 1 CYCX 1 @COMMENT COMMENT AXIAL-CYCLOHEXYLAMINE @MOLECULE NH06A 11 11 1 0 0 SMALL USER_CHARGES @ATOM 1 N1 0.0000 0.0000 0.0000 N.3 1 EQAZ -0.6858 2 C2 0.0000 0.0000 1.4821 C.3 1 EQAZ -0.1285 3 C3 1.5372 0.0000 1.4334 C.3 1 EQAZ -0.3560 4 C4 1.3671 0.5725 0.0161 C.3 1 EQAZ -0.1285 5 H5 -0.7101 0.5924 -0.4309 H 1 EQAZ 0.3309 6 H6 -0.5094 -0.8538 1.9393 H 1 EQAZ 0.1666 7 H7 -0.3836 0.9282 1.9310 H 1 EQAZ 0.1438 8 H8 2.0747 0.6006 2.1691 H 1 EQAZ 0.1653 9 H9 1.9412 -1.0135 1.4145 H 1 EQAZ 0.1817 10 H10 2.0250 0.2075 -0.7785 H 1 EQAZ 0.1666 11 H11 1.3931 1.6723 0.0257 H 1 EQAZ 0.1438 @BOND 1 1 5 1 2 1 4 1 3 1 2 1 4 2 7 1 5 2 6 1 6 2 3 1 7 3 9 1 8 3 8 1 9 3 4 1 10 4 11 1 11 4 10 1 @SUBSTRUCTURE 1 EQAZ 1 @COMMENT COMMENT EQUATORIAL AZETIDINE @MOLECULE NH06J 11 11 1 0 0 SMALL USER_CHARGES @ATOM 1 N1 0.0000 0.0000 0.0000 N.3 1 EQAZ -0.7016 2 C2 0.0000 0.0000 1.4894 C.3 1 EQAZ -0.1176 3 C3 1.5420 0.0000 1.5200 C.3 1 EQAZ -0.3854 4 C4 1.4892 0.0000 -0.0214 C.3 1 EQAZ -0.1176 5 H5 -0.3909 0.8567 -0.3855 H 1 EQAZ 0.3332 6 H6 -0.4751 -0.8966 1.8994 H 1 EQAZ 0.1686 7 H7 -0.4695 0.8757 1.9518 H 1 EQAZ 0.1535 8 H8 1.9856 0.8970 1.9574 H 1 EQAZ 0.1698 9 H9 2.0062 -0.8764 1.9773 H 1 EQAZ 0.1750 10 H10 1.8922 -0.8966 -0.5024 H 1 EQAZ 0.1686 11 H11 1.9448 0.8757 -0.4975 H 1 EQAZ 0.1535 @BOND 1 1 5 1 2 1 4 1 3 1 2 1 4 2 7 1 5 2 6 1 6 2 3 1 7 3 9 1 8 3 8 1 9 3 4 1 10 4 11 1 11 4 10 1 @SUBSTRUCTURE 1 EQAZ 1 @COMMENT COMMENT AZETIDINE, RING PLANAR @MOLECULE NH07A 17 17 1 0 0 SMALL USER_CHARGES @ATOM 1 N1 0.0000 0.0000 0.0000 N.3 1 AXPI -0.6938 2 C2 0.0000 0.0000 1.4620 C.3 1 AXPI -0.1297 3 C3 1.4394 0.0000 1.9591 C.3 1 AXPI -0.3053 4 C4 2.1899 -1.2119 1.4103 C.3 1 AXPI -0.3213 5 C5 2.0666 -1.2751 -0.1109 C.3 1 AXPI -0.3053 6 C6 0.6020 -1.2247 -0.5249 C.3 1 AXPI -0.1297 7 H7 -0.9592 0.0756 -0.3373 H 1 AXPI 0.3356 8 H8 -0.5262 -0.8774 1.8849 H 1 AXPI 0.1287 9 H9 -0.5254 0.8962 1.8085 H 1 AXPI 0.1653 10 H10 1.4578 0.0034 3.0552 H 1 AXPI 0.1567 11 H11 1.9234 0.9211 1.6159 H 1 AXPI 0.1678 12 H12 1.7614 -2.1258 1.8435 H 1 AXPI 0.1491 13 H13 3.2431 -1.1835 1.7118 H 1 AXPI 0.1631 14 H14 2.5354 -2.1864 -0.5001 H 1 AXPI 0.1567 15 H15 2.5821 -0.4187 -0.5595 H 1 AXPI 0.1678 16 H16 0.0932 -2.1369 -0.1579 H 1 AXPI 0.1288 17 H17 0.5120 -1.2151 -1.6162 H 1 AXPI 0.1653 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 6 1 6 6 1 1 7 7 1 1 8 8 2 1 9 9 2 1 10 10 3 1 11 11 3 1 12 12 4 1 13 13 4 1 14 14 5 1 15 15 5 1 16 16 6 1 17 17 6 1 @SUBSTRUCTURE 1 AXPI 1 @COMMENT COMMENT EQUATORIAL-PIPERIDINE @MOLECULE NH07B 17 17 1 0 0 SMALL USER_CHARGES @ATOM 1 N1 0.0000 0.0000 0.0000 N.3 1 AXPI -0.6721 2 C2 0.0000 0.0000 1.4645 C.3 1 AXPI -0.1405 3 C3 1.3966 0.0000 2.0868 C.3 1 AXPI -0.3202 4 C4 2.2223 -1.1643 1.5424 C.3 1 AXPI -0.3150 5 C5 2.2357 -1.1426 0.0149 C.3 1 AXPI -0.3202 6 C6 0.8077 -1.1007 -0.5297 C.3 1 AXPI -0.1406 7 H7 0.4033 0.8814 -0.3233 H 1 AXPI 0.3223 8 H8 -0.5419 -0.8988 1.7874 H 1 AXPI 0.1594 9 H9 -0.5819 0.8626 1.8073 H 1 AXPI 0.1684 10 H10 1.3257 -0.0504 3.1805 H 1 AXPI 0.1607 11 H11 1.8963 0.9476 1.8434 H 1 AXPI 0.1460 12 H12 1.7788 -2.1094 1.8840 H 1 AXPI 0.1530 13 H13 3.2434 -1.1343 1.9394 H 1 AXPI 0.1643 14 H14 2.7691 -2.0150 -0.3825 H 1 AXPI 0.1607 15 H15 2.7773 -0.2524 -0.3331 H 1 AXPI 0.1460 16 H16 0.2918 -2.0344 -0.2692 H 1 AXPI 0.1594 17 H17 0.8068 -1.0312 -1.6230 H 1 AXPI 0.1684 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 6 1 6 6 1 1 7 7 1 1 8 8 2 1 9 9 2 1 10 10 3 1 11 11 3 1 12 12 4 1 13 13 4 1 14 14 5 1 15 15 5 1 16 16 6 1 17 17 6 1 @SUBSTRUCTURE 1 AXPI 1 @COMMENT COMMENT AXIAL-PIPERIDINE @MOLECULE NH09A 20 20 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.0000 0.0000 0.0000 C.3 1 AXNM -0.3094 2 C2 0.0000 0.0000 1.5222 C.3 1 AXNM -0.1180 3 N3 1.3657 0.0000 2.0370 N.3 1 AXNM -0.5554 4 C4 2.0742 1.1993 1.6011 C.3 1 AXNM -0.1180 5 C5 2.1607 1.2496 0.0823 C.3 1 AXNM -0.3094 6 C6 0.7660 1.2063 -0.5332 C.3 1 AXNM -0.3204 7 C7 1.3635 -0.0919 3.4878 C.3 1 AXNM -0.2837 8 H8 -1.0323 -0.0021 -0.3692 H 1 AXNM 0.1589 9 H9 0.4765 -0.9236 -0.3476 H 1 AXNM 0.1672 10 H10 -0.5073 -0.8940 1.9024 H 1 AXNM 0.1652 11 H11 -0.5666 0.8792 1.8936 H 1 AXNM 0.1271 12 H12 3.0788 1.1793 2.0388 H 1 AXNM 0.1652 13 H13 1.5738 2.1168 1.9752 H 1 AXNM 0.1271 14 H14 2.7433 0.3874 -0.2613 H 1 AXNM 0.1672 15 H15 2.6966 2.1546 -0.2273 H 1 AXNM 0.1589 16 H16 0.8242 1.1776 -1.6272 H 1 AXNM 0.1637 17 H17 0.2249 2.1243 -0.2672 H 1 AXNM 0.1508 18 H18 0.8521 0.7609 3.9706 H 1 AXNM 0.1309 19 H19 0.8595 -1.0127 3.7939 H 1 AXNM 0.1661 20 H20 2.3938 -0.1257 3.8525 H 1 AXNM 0.1661 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 6 1 6 6 1 1 7 3 7 1 8 8 1 1 9 9 1 1 10 10 2 1 11 11 2 1 12 12 4 1 13 13 4 1 14 14 5 1 15 15 5 1 16 16 6 1 17 17 6 1 18 18 7 1 19 19 7 1 20 20 7 1 @SUBSTRUCTURE 1 AXNM 1 @COMMENT COMMENT EQUATORIAL-N-METHYL PIPERIDINE @MOLECULE NH09B 20 20 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.0000 0.0000 0.0000 C.3 1 AXNM -0.3247 2 C2 0.0000 0.0000 1.5308 C.3 1 AXNM -0.1347 3 N3 1.3338 0.0000 2.1303 N.3 1 AXNM -0.5451 4 C4 2.1227 1.1191 1.6169 C.3 1 AXNM -0.1347 5 C5 2.2202 1.1698 0.0901 C.3 1 AXNM -0.3247 6 C6 0.8211 1.1773 -0.5242 C.3 1 AXNM -0.3147 7 C7 2.0138 -1.2800 2.0015 C.3 1 AXNM -0.2903 8 H8 -1.0312 0.0505 -0.3703 H 1 AXNM 0.1606 9 H9 0.4225 -0.9402 -0.3748 H 1 AXNM 0.1564 10 H10 -0.5517 -0.8617 1.9241 H 1 AXNM 0.1657 11 H11 -0.5171 0.9024 1.8857 H 1 AXNM 0.1621 12 H12 3.1183 1.0735 2.0733 H 1 AXNM 0.1657 13 H13 1.6475 2.0437 1.9730 H 1 AXNM 0.1620 14 H14 2.7803 0.3020 -0.2789 H 1 AXNM 0.1564 15 H15 2.7834 2.0600 -0.2156 H 1 AXNM 0.1606 16 H16 0.8767 1.1561 -1.6186 H 1 AXNM 0.1636 17 H17 0.3162 2.1146 -0.2520 H 1 AXNM 0.1512 18 H18 1.4008 -2.0523 2.4753 H 1 AXNM 0.1653 19 H19 2.2251 -1.6025 0.9696 H 1 AXNM 0.1341 20 H20 2.9658 -1.2275 2.5379 H 1 AXNM 0.1653 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 6 1 6 6 1 1 7 3 7 1 8 8 1 1 9 9 1 1 10 10 2 1 11 11 2 1 12 12 4 1 13 13 4 1 14 14 5 1 15 15 5 1 16 16 6 1 17 17 6 1 18 18 7 1 19 19 7 1 20 20 7 1 @SUBSTRUCTURE 1 AXNM 1 @COMMENT COMMENT AXIAL-N-METHYL PIPERIDINE @MOLECULE NH10A 4 3 1 0 0 SMALL USER_CHARGES @ATOM 1 N1 0.0000 0.0000 0.0000 N.3 1 NH3 -0.9889 2 H2 0.0000 0.0000 1.0168 H 1 NH3 0.3296 3 H3 0.9756 0.0000 -0.2864 H 1 NH3 0.3297 4 H4 -0.3827 -0.8974 -0.2864 H 1 NH3 0.3297 @BOND 1 1 4 1 2 1 3 1 3 1 2 1 @SUBSTRUCTURE 1 NH3 1 @COMMENT COMMENT AMMONIA @MOLECULE NH10T 4 3 1 0 0 SMALL USER_CHARGES @ATOM 1 N1 0.0000 0.0000 0.0000 N.3 1 NH3 -1.0831 2 H2 0.0000 0.0000 0.9995 H 1 NH3 0.3610 3 H3 0.8656 0.0000 -0.4998 H 1 NH3 0.3610 4 H4 -0.8656 0.0000 -0.4998 H 1 NH3 0.3610 @BOND 1 1 4 1 2 1 3 1 3 1 2 1 @SUBSTRUCTURE 1 NH3 1 @COMMENT COMMENT AMMONIA, PLANAR @MOLECULE NH11A 10 9 1 0 0 SMALL USER_CHARGES @ATOM 1 H1 0.0000 0.0000 0.0000 H 1 ETHA 0.1604 2 C2 0.0000 0.0000 1.0944 C.3 1 ETHA -0.1277 3 C3 1.4318 0.0000 1.6025 C.3 1 ETHA -0.4735 4 H4 -0.5017 -0.9288 1.4115 H 1 ETHA 0.1316 5 N5 -0.6818 1.2209 1.5338 N.3 1 ETHA -0.8300 6 H6 -1.6350 1.2324 1.1743 H 1 ETHA 0.3315 7 H7 1.9750 -0.8808 1.2493 H 1 ETHA 0.1561 8 H8 1.9490 0.8982 1.2599 H 1 ETHA 0.1775 9 H9 1.4545 -0.0092 2.6968 H 1 ETHA 0.1487 10 H10 -0.7660 1.2084 2.5494 H 1 ETHA 0.3253 @BOND 1 1 2 1 2 2 5 1 3 2 4 1 4 2 3 1 5 3 9 1 6 3 8 1 7 3 7 1 8 5 10 1 9 5 6 1 @SUBSTRUCTURE 1 ETHA 1 @COMMENT COMMENT ETHYLAMINE @MOLECULE NH11B 10 9 1 0 0 SMALL USER_CHARGES @ATOM 1 H1 0.0000 0.0000 0.0000 H 1 ETHA 0.1634 2 C2 0.0000 0.0000 1.0946 C.3 1 ETHA -0.1310 3 C3 1.4353 0.0000 1.6125 C.3 1 ETHA -0.4859 4 H4 -0.5068 -0.9196 1.4039 H 1 ETHA 0.1634 5 N5 -0.8283 1.1254 1.5327 N.3 1 ETHA -0.8218 6 H6 -0.8549 1.1459 2.5514 H 1 ETHA 0.3248 7 H7 1.9943 -0.8671 1.2467 H 1 ETHA 0.1597 8 H8 1.9626 0.9028 1.2886 H 1 ETHA 0.1513 9 H9 1.4511 -0.0252 2.7066 H 1 ETHA 0.1513 10 H10 -0.3853 1.9984 1.2492 H 1 ETHA 0.3248 @BOND 1 1 2 1 2 2 3 1 3 2 4 1 4 2 5 1 5 3 7 1 6 3 8 1 7 3 9 1 8 5 6 1 9 5 10 1 @SUBSTRUCTURE 1 ETHA 1 @COMMENT COMMENT ETHYLAMINE, C-C-N-LP ANTI @MOLECULE NH14A 14 14 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.0000 0.0000 0.0000 C.2 1 ANIL 0.2902 2 C2 0.0000 0.0000 1.4007 C.2 1 ANIL -0.2528 3 C3 1.2003 0.0000 2.1067 C.2 1 ANIL -0.1800 4 C4 2.4205 0.0176 1.4315 C.2 1 ANIL -0.2324 5 C5 2.4243 0.0268 0.0368 C.2 1 ANIL -0.1800 6 C6 1.2273 0.0268 -0.6747 C.2 1 ANIL -0.2528 7 N7 -1.2081 0.0709 -0.7137 N.3 1 ANIL -0.8813 8 H8 -0.9477 -0.0084 1.9364 H 1 ANIL 0.1919 9 H9 1.1786 -0.0065 3.1938 H 1 ANIL 0.1998 10 H10 3.3556 0.0174 1.9844 H 1 ANIL 0.1944 11 H11 3.3664 0.0417 -0.5060 H 1 ANIL 0.1998 12 H12 1.2395 0.0392 -1.7633 H 1 ANIL 0.1919 13 H13 -1.9906 -0.3426 -0.2171 H 1 ANIL 0.3556 14 H14 -1.1450 -0.3240 -1.6464 H 1 ANIL 0.3556 @BOND 1 1 7 1 2 1 6 2 3 1 2 1 4 2 8 1 5 2 3 2 6 3 9 1 7 3 4 1 8 4 10 1 9 4 5 2 10 5 11 1 11 5 6 1 12 6 12 1 13 7 14 1 14 7 13 1 @SUBSTRUCTURE 1 ANIL 1 @COMMENT COMMENT ANILINE, N PUCKERED @MOLECULE NH14T 14 14 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.0000 0.0000 0.0000 C.2 1 ANIL 0.3831 2 C2 0.0000 0.0000 1.4036 C.2 1 ANIL -0.2709 3 C3 1.1993 0.0000 2.1097 C.2 1 ANIL -0.1734 4 C4 2.4223 0.0000 1.4392 C.2 1 ANIL -0.2433 5 C5 2.4264 -0.0009 0.0444 C.2 1 ANIL -0.1734 6 C6 1.2325 -0.0007 -0.6711 C.2 1 ANIL -0.2710 7 N7 -1.1856 0.0004 -0.7043 N.3 1 ANIL -0.9745 8 H8 -0.9478 0.0001 1.9392 H 1 ANIL 0.1863 9 H9 1.1732 -0.0001 3.1970 H 1 ANIL 0.1974 10 H10 3.3559 0.0003 1.9942 H 1 ANIL 0.1906 11 H11 3.3688 -0.0016 -0.4985 H 1 ANIL 0.1974 12 H12 1.2491 -0.0008 -1.7597 H 1 ANIL 0.1863 13 H13 -2.0730 0.0008 -0.2295 H 1 ANIL 0.3828 14 H14 -1.1929 0.0004 -1.7107 H 1 ANIL 0.3828 @BOND 1 1 7 1 2 1 6 2 3 1 2 1 4 2 8 1 5 2 3 2 6 3 9 1 7 3 4 1 8 4 10 1 9 4 5 2 10 5 11 1 11 5 6 1 12 6 12 1 13 7 14 1 14 7 13 1 @SUBSTRUCTURE 1 ANIL 1 @COMMENT COMMENT ANILINE, PLANAR @MOLECULE NH15A 14 14 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.0000 0.0000 0.0000 C.3 1 PYRR -0.3274 2 C2 0.0000 0.0000 1.5479 C.3 1 PYRR -0.3281 3 C3 1.4868 0.0000 1.9244 C.3 1 PYRR -0.1334 4 N4 2.1000 -0.6600 0.7715 N.3 1 PYRR -0.6916 5 C5 1.4864 0.0087 -0.3760 C.3 1 PYRR -0.1336 6 H6 -0.5294 0.8583 -0.4222 H 1 PYRR 0.1626 7 H7 -0.4785 -0.9046 -0.3821 H 1 PYRR 0.1744 8 H8 -0.4859 -0.9006 1.9305 H 1 PYRR 0.1743 9 H9 -0.5230 0.8624 1.9693 H 1 PYRR 0.1626 10 H10 1.6987 -0.5495 2.8463 H 1 PYRR 0.1694 11 H11 1.8392 1.0382 2.0572 H 1 PYRR 0.1337 12 H12 3.1139 -0.5488 0.7721 H 1 PYRR 0.3342 13 H13 1.7005 -0.5321 -1.3026 H 1 PYRR 0.1693 14 H14 1.8356 1.0492 -0.4993 H 1 PYRR 0.1336 @BOND 1 1 7 1 2 1 6 1 3 1 5 1 4 1 2 1 5 2 9 1 6 2 8 1 7 2 3 1 8 3 11 1 9 3 10 1 10 3 4 1 11 4 12 1 12 4 5 1 13 5 14 1 14 5 13 1 @SUBSTRUCTURE 1 PYRR 1 @COMMENT COMMENT PYRROLIDINE, N-H EQ @MOLECULE NH15J 14 14 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.0000 0.0000 0.0000 C.3 1 PYRR -0.3514 2 C2 0.0000 0.0000 1.5397 C.3 1 PYRR -0.3514 3 C3 1.4777 0.0000 1.9804 C.3 1 PYRR -0.1099 4 N4 2.3150 0.0000 0.7696 N.3 1 PYRR -0.7186 5 C5 1.4774 0.0000 -0.4410 C.3 1 PYRR -0.1099 6 H6 -0.5208 0.8792 -0.3886 H 1 PYRR 0.1669 7 H7 -0.5220 -0.8750 -0.3949 H 1 PYRR 0.1716 8 H8 -0.5219 -0.8751 1.9346 H 1 PYRR 0.1716 9 H9 -0.5208 0.8792 1.9284 H 1 PYRR 0.1669 10 H10 1.6964 -0.8909 2.5801 H 1 PYRR 0.1639 11 H11 1.7061 0.8676 2.6103 H 1 PYRR 0.1493 12 H12 2.9123 0.8203 0.7695 H 1 PYRR 0.3377 13 H13 1.6958 -0.8909 -1.0408 H 1 PYRR 0.1639 14 H14 1.7055 0.8676 -1.0709 H 1 PYRR 0.1493 @BOND 1 1 7 1 2 1 6 1 3 1 5 1 4 1 2 1 5 2 9 1 6 2 8 1 7 2 3 1 8 3 11 1 9 3 10 1 10 3 4 1 11 4 12 1 12 4 5 1 13 5 14 1 14 5 13 1 @SUBSTRUCTURE 1 PYRR 1 @COMMENT COMMENT PYRROLIDINE -- RING PLANAR @MOLECULE NH16A 11 10 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.0000 0.0000 0.0000 C.2 1 NH16 -0.4025 2 C2 0.0000 0.0000 1.3368 C.2 1 NH16 -0.1195 3 C3 1.2407 0.0000 2.1743 C.3 1 NH16 -0.1702 4 N1 1.2099 -1.1503 3.0845 N.3 1 NH16 -0.8339 5 H1 2.0249 -1.1314 3.6954 H 1 NH16 0.3340 6 H2 -0.9214 -0.0034 -0.5724 H 1 NH16 0.1778 7 H3 0.9267 0.0096 -0.5672 H 1 NH16 0.1700 8 H4 -0.9384 -0.0236 1.8874 H 1 NH16 0.1952 9 H5 2.1232 0.0393 1.5146 H 1 NH16 0.1452 10 H6 1.2648 0.9041 2.7942 H 1 NH16 0.1713 11 H7 1.2787 -2.0065 2.5370 H 1 NH16 0.3327 @BOND 1 1 2 2 2 1 6 1 3 1 7 1 4 2 3 1 5 2 8 1 6 3 4 1 7 3 9 1 8 3 10 1 9 4 11 1 10 4 5 1 @SUBSTRUCTURE 1 NH16 1 @COMMENT COMMENT 3-AMINOPROPENE, C=C-C-N SKEW, C-C-N-LP GAUCHE @MOLECULE NH16B 11 10 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.0000 0.0000 0.0000 C.2 1 NH16 -0.3931 2 C2 0.0000 0.0000 1.3362 C.2 1 NH16 -0.1619 3 C3 1.2350 0.0000 2.1910 C.3 1 NH16 -0.1389 4 N1 2.4416 0.2331 1.3994 N.3 1 NH16 -0.8403 5 H1 3.2620 0.1600 1.9978 H 1 NH16 0.3372 6 H2 -0.9281 0.0022 -0.5614 H 1 NH16 0.1708 7 H3 0.9274 -0.0175 -0.5604 H 1 NH16 0.2026 8 H4 -0.9462 -0.0022 1.8760 H 1 NH16 0.1753 9 H5 1.0904 0.7263 3.0095 H 1 NH16 0.1410 10 H6 1.3360 -0.9800 2.6741 H 1 NH16 0.1741 11 H7 2.4266 1.1880 1.0446 H 1 NH16 0.3331 @BOND 1 1 2 2 2 1 6 1 3 1 7 1 4 2 3 1 5 2 8 1 6 3 4 1 7 3 9 1 8 3 10 1 9 4 11 1 10 4 5 1 @SUBSTRUCTURE 1 NH16 1 @COMMENT COMMENT 3-AMINOPROPENE, C=C-C-N CIS, C-C-N-LP GAUCHE @MOLECULE NH16C 11 10 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.0000 0.0000 0.0000 C.2 1 NH16 -0.3985 2 C2 0.0000 0.0000 1.3374 C.2 1 NH16 -0.1443 3 C3 1.2419 0.0000 2.1813 C.3 1 NH16 -0.1690 4 N1 1.4148 1.1971 3.0161 N.3 1 NH16 -0.8212 5 H1 0.6396 1.2638 3.6746 H 1 NH16 0.3263 6 H2 -0.9192 0.0224 -0.5759 H 1 NH16 0.1787 7 H3 0.9285 -0.0300 -0.5637 H 1 NH16 0.1748 8 H4 -0.9491 0.0345 1.8740 H 1 NH16 0.1742 9 H5 1.2495 -0.8674 2.8509 H 1 NH16 0.1733 10 H6 2.1223 -0.0910 1.5361 H 1 NH16 0.1752 11 H7 1.3447 2.0215 2.4205 H 1 NH16 0.3306 @BOND 1 1 2 2 2 1 6 1 3 1 7 1 4 2 3 1 5 2 8 1 6 3 4 1 7 3 9 1 8 3 10 1 9 4 11 1 10 4 5 1 @SUBSTRUCTURE 1 NH16 1 @COMMENT COMMENT 3-AMINOPROPENE, C=C-C-N SKEW, C-C-N-LP ANTI @MOLECULE NH17A 14 13 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.0000 0.0000 0.0000 C.2 1 NH17 -0.4419 2 C2 0.0000 0.0000 1.3399 C.2 1 NH17 0.1043 3 C3 1.2912 0.0000 2.1125 C.3 1 NH17 -0.1695 4 N1 1.3784 -1.2172 2.9304 N.3 1 NH17 -0.8356 5 H1 2.2148 -1.1826 3.5115 H 1 NH17 0.3359 6 H2 -0.9232 -0.0031 -0.5716 H 1 NH17 0.1709 7 H3 0.9254 0.0103 -0.5687 H 1 NH17 0.1670 8 C4 -1.2593 -0.0191 2.1562 C.3 1 NH17 -0.5042 9 H5 2.1330 0.1366 1.4149 H 1 NH17 0.1483 10 H6 1.3012 0.8542 2.8010 H 1 NH17 0.1657 11 H7 1.4916 -2.0187 2.3111 H 1 NH17 0.3332 12 H4 -1.3234 0.8780 2.7826 H 1 NH17 0.1615 13 H8 -2.1466 -0.0582 1.5193 H 1 NH17 0.1638 14 H9 -1.2602 -0.8795 2.8293 H 1 NH17 0.2006 @BOND 1 1 7 1 2 1 6 1 3 1 2 2 4 2 8 1 5 2 3 1 6 3 10 1 7 3 9 1 8 3 4 1 9 4 5 1 10 4 11 1 11 8 14 1 12 8 13 1 13 8 12 1 @SUBSTRUCTURE 1 NH17 1 @COMMENT COMMENT 2-ME,3-AMINOPROPENE, C=C-C-N SK, C-C-N-LP GAUCHE @MOLECULE NH17B 14 13 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.0000 0.0000 0.0000 C.2 1 NH17 -0.4342 2 C2 0.0000 0.0000 1.3384 C.2 1 NH17 0.0721 3 C3 1.2742 0.0000 2.1444 C.3 1 NH17 -0.1374 4 N1 2.4590 0.2414 1.3236 N.3 1 NH17 -0.8418 5 H1 3.2947 0.1590 1.8997 H 1 NH17 0.3372 6 H2 -0.9300 -0.0001 -0.5604 H 1 NH17 0.1645 7 H3 0.9267 -0.0183 -0.5607 H 1 NH17 0.2044 8 C4 -1.2638 -0.0117 2.1505 C.3 1 NH17 -0.5143 9 H5 1.1523 0.7198 2.9737 H 1 NH17 0.1384 10 H6 1.3895 -0.9835 2.6189 H 1 NH17 0.1722 11 H7 2.4369 1.2010 0.9824 H 1 NH17 0.3335 12 H4 -1.3398 0.8845 2.7766 H 1 NH17 0.1645 13 H8 -2.1469 -0.0577 1.5090 H 1 NH17 0.1754 14 H9 -1.2874 -0.8753 2.8251 H 1 NH17 0.1656 @BOND 1 1 7 1 2 1 6 1 3 1 2 2 4 2 8 1 5 2 3 1 6 3 10 1 7 3 9 1 8 3 4 1 9 4 5 1 10 4 11 1 11 8 14 1 12 8 13 1 13 8 12 1 @SUBSTRUCTURE 1 NH17 1 @COMMENT COMMENT 2-ME,3-AMINOPROPENE, C=C-C-N CIS, C-C-N-LP GAUCHE @MOLECULE NH18A 12 11 1 0 0 SMALL USER_CHARGES @ATOM 1 N1 0.0000 0.0000 0.0000 N.3 1 NH18 -0.8426 2 C2 0.0000 0.0000 1.4644 C.3 1 NH18 -0.1221 3 C3 1.4295 0.0000 1.9776 C.3 1 NH18 -0.1221 4 N4 1.4295 0.0117 3.4419 N.3 1 NH18 -0.8426 5 H5 -0.5452 -0.8477 1.9147 H 1 NH18 0.1240 6 H6 -0.4892 0.9125 1.8139 H 1 NH18 0.1787 7 H7 1.9722 -0.8528 1.5340 H 1 NH18 0.1240 8 H8 1.9213 0.9083 1.6207 H 1 NH18 0.1787 9 H9 -0.9504 0.1187 -0.3452 H 1 NH18 0.3359 10 H10 0.3106 -0.9087 -0.3401 H 1 NH18 0.3262 11 H11 2.3802 0.1304 3.7861 H 1 NH18 0.3359 12 H12 1.1163 -0.8934 3.7893 H 1 NH18 0.3262 @BOND 1 1 2 1 2 1 9 1 3 1 10 1 4 2 3 1 5 2 5 1 6 2 6 1 7 3 4 1 8 3 7 1 9 3 8 1 10 4 11 1 11 4 12 1 @SUBSTRUCTURE 1 NH18 1 @COMMENT COMMENT ETHYLENEDIAMINE, N-C-C-N ANTI @MOLECULE NH18B 12 11 1 0 0 SMALL USER_CHARGES @ATOM 1 N1 0.0000 0.0000 0.0000 N.3 1 NH18 -0.8561 2 C2 0.0000 0.0000 1.4675 C.3 1 NH18 -0.1219 3 C3 1.4357 0.0000 1.9622 C.3 1 NH18 -0.1219 4 N4 2.1466 -1.1377 1.3674 N.3 1 NH18 -0.8562 5 H5 -0.5257 -0.8618 1.9046 H 1 NH18 0.1471 6 H6 -0.5018 0.9097 1.8142 H 1 NH18 0.1532 7 H7 1.8923 0.9724 1.7260 H 1 NH18 0.1471 8 H8 1.4428 -0.1178 3.0511 H 1 NH18 0.1532 9 H9 -0.9342 0.2131 -0.3445 H 1 NH18 0.3354 10 H10 0.2012 -0.9482 -0.3134 H 1 NH18 0.3424 11 H11 3.0345 -1.2775 1.8459 H 1 NH18 0.3354 12 H12 2.3849 -0.8919 0.4079 H 1 NH18 0.3424 @BOND 1 1 10 1 2 1 9 1 3 1 2 1 4 2 6 1 5 2 5 1 6 2 3 1 7 3 8 1 8 3 7 1 9 3 4 1 10 4 12 1 11 4 11 1 @SUBSTRUCTURE 1 NH18 1 @COMMENT COMMENT ETHYLENEDIAMINE, N-C-C-N GAUCHE @MOLECULE NH19A 17 17 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.0000 0.0000 0.0000 C.2 1 NH19 0.3358 2 C2 0.0000 0.0000 1.4050 C.2 1 NH19 -0.2635 3 C3 1.1935 0.0000 2.1167 C.2 1 NH19 -0.1798 4 C4 2.4184 0.0129 1.4460 C.2 1 NH19 -0.2332 5 C5 2.4249 0.0199 0.0535 C.2 1 NH19 -0.1793 6 C6 1.2319 0.0148 -0.6700 C.2 1 NH19 -0.2665 7 N7 -1.2193 0.0524 -0.6827 N.3 1 NH19 -0.7632 8 H8 -0.9508 -0.0009 1.9361 H 1 NH19 0.1904 9 H9 1.1656 -0.0060 3.2038 H 1 NH19 0.1990 10 H10 3.3515 0.0136 2.0022 H 1 NH19 0.1933 11 H11 3.3693 0.0286 -0.4858 H 1 NH19 0.1980 12 H12 1.2688 0.0181 -1.7547 H 1 NH19 0.2017 13 H13 -1.9760 -0.3483 -0.1388 H 1 NH19 0.3580 14 C7 -1.2666 -0.3389 -2.0802 C.3 1 NH19 -0.2978 15 H1 -2.3116 -0.3660 -2.3939 H 1 NH19 0.1748 16 H2 -0.7566 0.4061 -2.6956 H 1 NH19 0.1764 17 H3 -0.8106 -1.3203 -2.2770 H 1 NH19 0.1562 @BOND 1 1 2 1 2 1 6 2 3 1 7 1 4 2 3 2 5 2 8 1 6 3 4 1 7 3 9 1 8 4 5 2 9 4 10 1 10 5 6 1 11 5 11 1 12 6 12 1 13 7 13 1 14 7 14 1 15 14 17 1 16 14 16 1 17 14 15 1 @SUBSTRUCTURE 1 NH19 1 @COMMENT COMMENT N-METHYLANILINE, N-PUCKERED @MOLECULE NH19T 17 17 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.0000 0.0000 0.0000 C.2 1 NH19 0.4028 2 C2 0.0000 0.0000 1.4071 C.2 1 NH19 -0.2749 3 C3 1.1937 0.0000 2.1175 C.2 1 NH19 -0.1745 4 C4 2.4201 0.0001 1.4492 C.2 1 NH19 -0.2420 5 C5 2.4265 0.0003 0.0565 C.2 1 NH19 -0.1733 6 C6 1.2356 -0.0001 -0.6690 C.2 1 NH19 -0.2865 7 N7 -1.1948 -0.0003 -0.6870 N.3 1 NH19 -0.8356 8 H8 -0.9502 0.0002 1.9394 H 1 NH19 0.1849 9 H9 1.1640 0.0000 3.2047 H 1 NH19 0.1970 10 H10 3.3525 0.0001 2.0064 H 1 NH19 0.1902 11 H11 3.3713 0.0001 -0.4825 H 1 NH19 0.1961 12 H12 1.2715 -0.0003 -1.7541 H 1 NH19 0.1991 13 H13 -2.0459 -0.0005 -0.1466 H 1 NH19 0.3788 14 C7 -1.2911 -0.0003 -2.1233 C.3 1 NH19 -0.2677 15 H1 -2.3467 -0.0003 -2.3993 H 1 NH19 0.1726 16 H2 -0.8230 0.8882 -2.5659 H 1 NH19 0.1663 17 H3 -0.8231 -0.8887 -2.5658 H 1 NH19 0.1664 @BOND 1 1 2 1 2 1 6 2 3 1 7 1 4 2 3 2 5 2 8 1 6 3 4 1 7 3 9 1 8 4 5 2 9 4 10 1 10 5 6 1 11 5 11 1 12 6 12 1 13 7 13 1 14 7 14 1 15 14 17 1 16 14 16 1 17 14 15 1 @SUBSTRUCTURE 1 NH19 1 @COMMENT COMMENT N-METHYLANILINE, N PLANAR @MOLECULE NH20A 14 13 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.0000 0.0000 0.0000 C.3 1 NH20 -0.2928 2 N1 0.0000 0.0000 1.4855 N.3 1 NH20 -0.2710 3 C3 1.3954 0.0000 2.0307 C.3 1 NH20 -0.1344 4 C4 1.3464 -0.0367 3.5411 C.3 1 NH20 -0.4994 5 O1 -0.7102 1.0585 1.9520 O.3 1 NH20 -0.6646 6 H2 -0.4280 -0.8970 1.7874 H 1 NH20 0.3713 7 H1 0.5425 -0.8617 -0.4000 H 1 NH20 0.1576 8 H3 -1.0443 -0.0073 -0.3048 H 1 NH20 0.2131 9 H4 0.4597 0.9393 -0.3009 H 1 NH20 0.2055 10 H5 1.9417 -0.8503 1.6053 H 1 NH20 0.1587 11 H6 1.8256 0.9348 1.6674 H 1 NH20 0.1992 12 H7 2.3533 0.0555 3.9550 H 1 NH20 0.1671 13 H8 0.7234 0.7879 3.8832 H 1 NH20 0.2384 14 H9 0.9192 -0.9792 3.8980 H 1 NH20 0.1511 @BOND 1 1 2 1 2 1 7 1 3 1 8 1 4 1 9 1 5 2 3 1 6 2 5 1 7 2 6 1 8 3 4 1 9 3 10 1 10 3 11 1 11 4 12 1 12 4 13 1 13 4 14 1 @SUBSTRUCTURE 1 NH20 1 @COMMENT COMMENT METHYLETHYLAMINE OXIDE, CNCC ANTI @MOLECULE NH20B 14 13 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.0000 0.0000 0.0000 C.3 1 NH20 -0.3038 2 N1 0.0000 0.0000 1.4859 N.3 1 NH20 -0.2712 3 C3 1.3799 0.0000 2.0633 C.3 1 NH20 -0.1347 4 C4 2.2117 -1.2266 1.7331 C.3 1 NH20 -0.5235 5 O1 -0.6951 1.0729 1.9457 O.3 1 NH20 -0.6638 6 H2 -0.4431 -0.8893 1.7864 H 1 NH20 0.3711 7 H1 0.4849 -0.8874 -0.4146 H 1 NH20 0.1604 8 H3 -1.0460 0.0542 -0.2934 H 1 NH20 0.2156 9 H4 0.5086 0.9145 -0.3005 H 1 NH20 0.2025 10 H5 1.8224 0.9309 1.7053 H 1 NH20 0.2015 11 H6 1.2021 0.1074 3.1339 H 1 NH20 0.2142 12 H7 3.1416 -1.1977 2.3066 H 1 NH20 0.1907 13 H8 1.6889 -2.1491 2.0051 H 1 NH20 0.1655 14 H9 2.4771 -1.2776 0.6752 H 1 NH20 0.1756 @BOND 1 1 2 1 2 1 7 1 3 1 8 1 4 1 9 1 5 2 3 1 6 2 5 1 7 2 6 1 8 3 4 1 9 3 10 1 10 3 11 1 11 4 12 1 12 4 13 1 13 4 14 1 @SUBSTRUCTURE 1 NH20 1 @COMMENT COMMENT METHYLETHYLAMINE OXIDE, CNCC GAUCHE @MOLECULE NH21A 14 13 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.0000 0.0000 0.0000 C.3 1 NH21 -0.2677 2 N1 0.0000 0.0000 1.4583 N.3 1 NH21 -0.2838 3 C3 1.3668 0.0000 1.9801 C.3 1 NH21 -0.0996 4 C4 1.3761 0.0337 3.4964 C.3 1 NH21 -0.4879 5 O1 -0.5487 -1.2997 1.8252 O.3 1 NH21 -0.6253 6 H1 0.5788 -0.8369 -0.4151 H 1 NH21 0.1554 7 H2 -1.0308 -0.0721 -0.3485 H 1 NH21 0.1769 8 H3 0.4272 0.9458 -0.3428 H 1 NH21 0.1622 9 H4 1.9194 -0.8766 1.6065 H 1 NH21 0.1549 10 H5 1.8479 0.8982 1.5774 H 1 NH21 0.1602 11 H6 2.4007 0.0930 3.8733 H 1 NH21 0.1584 12 H7 0.8219 0.9035 3.8574 H 1 NH21 0.1648 13 H8 0.9144 -0.8693 3.8978 H 1 NH21 0.1788 14 H9 -1.3227 -1.0407 2.3554 H 1 NH21 0.4525 @BOND 1 1 8 1 2 1 7 1 3 1 6 1 4 1 2 1 5 2 5 1 6 2 3 1 7 3 10 1 8 3 9 1 9 3 4 1 10 4 13 1 11 4 12 1 12 4 11 1 13 5 14 1 @SUBSTRUCTURE 1 NH21 1 @COMMENT COMMENT METHYLETHYLHYDROXYLAMINE, CNCC ANTI @MOLECULE NH21B 14 13 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.0000 0.0000 0.0000 C.3 1 NH21 -0.2741 2 N1 0.0000 0.0000 1.4576 N.3 1 NH21 -0.2821 3 C3 1.3482 0.0000 2.0348 C.3 1 NH21 -0.1066 4 C4 2.2664 -1.1443 1.6207 C.3 1 NH21 -0.5062 5 O1 -0.6009 -1.2710 1.8368 O.3 1 NH21 -0.6259 6 H1 0.4691 -0.8913 -0.4330 H 1 NH21 0.1620 7 H2 -1.0348 0.0512 -0.3418 H 1 NH21 0.1755 8 H3 0.5299 0.8943 -0.3397 H 1 NH21 0.1599 9 H4 1.7881 0.9689 1.7711 H 1 NH21 0.1620 10 H5 1.2107 -0.0077 3.1199 H 1 NH21 0.1705 11 H6 3.1939 -1.1022 2.1988 H 1 NH21 0.1597 12 H7 1.7826 -2.1031 1.8139 H 1 NH21 0.1956 13 H8 2.5340 -1.0945 0.5630 H 1 NH21 0.1575 14 H9 -1.3541 -0.9708 2.3754 H 1 NH21 0.4521 @BOND 1 1 8 1 2 1 7 1 3 1 6 1 4 1 2 1 5 2 5 1 6 2 3 1 7 3 10 1 8 3 9 1 9 3 4 1 10 4 13 1 11 4 12 1 12 4 11 1 13 5 14 1 @SUBSTRUCTURE 1 NH21 1 @COMMENT COMMENT METHYLETHYLHYDROXYLAMINE, CNCC GAUCHE @MOLECULE NH22A 11 10 1 0 0 SMALL USER_CHARGES @ATOM 1 H1 0.0000 0.0000 0.0000 H 1 NH22 0.3800 2 N1 0.0000 0.0000 1.0366 N.3 1 NH22 -0.3524 3 C3 1.4287 0.0000 1.4876 C.3 1 NH22 -0.1616 4 C4 1.4729 -0.0687 2.9966 C.3 1 NH22 -0.4978 5 O1 -0.7067 1.0398 1.5414 O.3 1 NH22 -0.6669 6 H2 -0.4069 -0.9169 1.3060 H 1 NH22 0.3700 7 H5 1.9474 -0.8387 1.0068 H 1 NH22 0.1588 8 H6 1.8298 0.9441 1.1174 H 1 NH22 0.2073 9 H7 2.5013 0.0261 3.3519 H 1 NH22 0.1701 10 H8 0.8650 0.7422 3.3946 H 1 NH22 0.2397 11 H9 1.0756 -1.0228 3.3571 H 1 NH22 0.1527 @BOND 1 1 2 1 2 2 6 1 3 2 5 1 4 2 3 1 5 3 8 1 6 3 7 1 7 3 4 1 8 4 11 1 9 4 10 1 10 4 9 1 @SUBSTRUCTURE 1 NH22 1 @COMMENT COMMENT ETHYLAMINE N-OXIDE ONCC GAUCHE @MOLECULE NH22B 11 10 1 0 0 SMALL USER_CHARGES @ATOM 1 H1 0.0000 0.0000 0.0000 H 1 NH22 0.3695 2 N1 0.0000 0.0000 1.0381 N.3 1 NH22 -0.3494 3 C3 1.4252 0.0000 1.4848 C.3 1 NH22 -0.1568 4 C4 2.2260 -1.1577 0.9178 C.3 1 NH22 -0.5259 5 O1 -0.7015 1.0393 1.5516 O.3 1 NH22 -0.6657 6 H2 -0.4077 -0.9179 1.3005 H 1 NH22 0.3695 7 H5 1.8020 0.9758 1.1780 H 1 NH22 0.2119 8 H6 1.3643 -0.0106 2.5731 H 1 NH22 0.2118 9 H7 3.2562 -1.1085 1.2774 H 1 NH22 0.1954 10 H8 1.8137 -2.1226 1.2274 H 1 NH22 0.1699 11 H9 2.2561 -1.1296 -0.1755 H 1 NH22 0.1699 @BOND 1 1 2 1 2 2 6 1 3 2 5 1 4 2 3 1 5 3 8 1 6 3 7 1 7 3 4 1 8 4 11 1 9 4 10 1 10 4 9 1 @SUBSTRUCTURE 1 NH22 1 @COMMENT COMMENT ETHYLAMINE N-OXIDE, ONCC ANTI @MOLECULE NH23A 11 10 1 0 0 SMALL USER_CHARGES @ATOM 1 H1 0.0000 0.0000 0.0000 H 1 NH23 0.3558 2 N1 0.0000 0.0000 1.0223 N.3 1 NH23 -0.3934 3 C3 1.3954 0.0000 1.4656 C.3 1 NH23 -0.1207 4 C4 1.4746 0.0503 2.9793 C.3 1 NH23 -0.4845 5 O1 -0.5261 -1.3213 1.3258 O.3 1 NH23 -0.6340 6 H4 1.9363 -0.8764 1.0824 H 1 NH23 0.1610 7 H5 1.8474 0.8968 1.0258 H 1 NH23 0.1593 8 H6 2.5147 0.1009 3.3121 H 1 NH23 0.1587 9 H7 0.9435 0.9282 3.3548 H 1 NH23 0.1667 10 H8 1.0210 -0.8444 3.4086 H 1 NH23 0.1772 11 H9 -1.2940 -1.1024 1.8803 H 1 NH23 0.4539 @BOND 1 1 2 1 2 2 3 1 3 2 5 1 4 3 4 1 5 3 6 1 6 3 7 1 7 4 8 1 8 4 9 1 9 4 10 1 10 5 11 1 @SUBSTRUCTURE 1 NH23 1 @COMMENT COMMENT ETHYLHYDROXYLAMINE, ONCC GAUCHE @MOLECULE NH23B 11 10 1 0 0 SMALL USER_CHARGES @ATOM 1 H1 0.0000 0.0000 0.0000 H 1 NH23 0.3494 2 N1 0.0000 0.0000 1.0231 N.3 1 NH23 -0.3923 3 C3 1.3969 0.0000 1.4592 C.3 1 NH23 -0.1096 4 C4 2.0645 1.2815 0.9870 C.3 1 NH23 -0.5064 5 O1 -0.5256 -1.3196 1.3297 O.3 1 NH23 -0.6301 6 H4 1.3915 -0.0531 2.5509 H 1 NH23 0.1692 7 H5 1.9341 -0.8839 1.0889 H 1 NH23 0.1601 8 H6 3.0958 1.3293 1.3446 H 1 NH23 0.1714 9 H7 2.0887 1.3349 -0.1058 H 1 NH23 0.1561 10 H8 1.5249 2.1542 1.3606 H 1 NH23 0.1791 11 H9 -1.2855 -1.0973 1.8944 H 1 NH23 0.4530 @BOND 1 1 2 1 2 2 3 1 3 2 5 1 4 3 4 1 5 3 6 1 6 3 7 1 7 4 8 1 8 4 9 1 9 4 10 1 10 5 11 1 @SUBSTRUCTURE 1 NH23 1 @COMMENT COMMENT ETHYLHYDROXYLAMINE, ONCC ANTI @MOLECULE OH02A 9 8 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.0000 0.0000 0.0000 C.3 1 ETHA -0.5000 2 C2 0.0000 0.0000 1.5183 C.3 1 ETHA 0.0074 3 O3 1.3204 0.0000 2.0594 O.3 1 ETHA -0.7358 4 H4 0.4595 0.9147 -0.3881 H 1 ETHA 0.1488 5 H5 0.5687 -0.8541 -0.3731 H 1 ETHA 0.1784 6 H6 -1.0193 -0.0555 -0.3935 H 1 ETHA 0.1603 7 H7 -0.4628 -0.9120 1.9010 H 1 ETHA 0.1707 8 H8 -0.5814 0.8498 1.9029 H 1 ETHA 0.1408 9 H9 1.7456 0.8257 1.7737 H 1 ETHA 0.4294 @BOND 1 1 2 1 2 2 3 1 3 4 1 1 4 5 1 1 5 6 1 1 6 7 2 1 7 8 2 1 8 9 3 1 @SUBSTRUCTURE 1 ETHA 1 @COMMENT COMMENT GAUCHE-ETHANOL @MOLECULE OH02B 9 8 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.0000 0.0000 0.0000 C.3 1 ETHA -0.4830 2 C2 0.0000 0.0000 1.5119 C.3 1 ETHA 0.0052 3 O3 1.3651 0.0000 1.9299 O.3 1 ETHA -0.7376 4 H4 0.5175 0.8860 -0.3730 H 1 ETHA 0.1749 5 H5 0.5187 -0.8853 -0.3730 H 1 ETHA 0.1749 6 H6 -1.0224 -0.0007 -0.3873 H 1 ETHA 0.1535 7 H7 -0.5267 -0.8867 1.8918 H 1 ETHA 0.1388 8 H8 -0.5267 0.8867 1.8918 H 1 ETHA 0.1388 9 H9 1.3766 0.0003 2.9010 H 1 ETHA 0.4346 @BOND 1 1 2 1 2 2 3 1 3 4 1 1 4 5 1 1 5 6 1 1 6 7 2 1 7 8 2 1 8 9 3 1 @SUBSTRUCTURE 1 ETHA 1 @COMMENT COMMENT TRANS-ETHANOL @MOLECULE OH02J 9 8 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.0000 0.0000 0.0000 C.3 1 ETHA -0.5424 2 C2 0.0000 0.0000 1.5172 C.3 1 ETHA 0.0452 3 O3 1.3189 0.0000 2.0697 O.3 1 ETHA -0.7544 4 H4 0.5110 0.8887 -0.3830 H 1 ETHA 0.1662 5 H5 0.5106 -0.8888 -0.3830 H 1 ETHA 0.1662 6 H6 -1.0199 0.0000 -0.3933 H 1 ETHA 0.1742 7 H7 -0.5278 -0.8839 1.8931 H 1 ETHA 0.1533 8 H8 -0.5283 0.8835 1.8933 H 1 ETHA 0.1534 9 H9 1.9500 0.0000 1.3337 H 1 ETHA 0.4383 @BOND 1 1 2 1 2 2 3 1 3 4 1 1 4 5 1 1 5 6 1 1 6 7 2 1 7 8 2 1 8 9 3 1 @SUBSTRUCTURE 1 ETHA 1 @COMMENT COMMENT ETHANOL, C-C-O-H = 0 DEG @MOLECULE OH02K 9 8 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.0000 0.0000 0.0000 C.3 1 ETHA -0.5283 2 C2 0.0000 0.0000 1.5175 C.3 1 ETHA 0.0323 3 O3 1.3191 0.0000 2.0652 O.3 1 ETHA -0.7461 4 H4 0.4782 0.9066 -0.3850 H 1 ETHA 0.1543 5 H5 0.5440 -0.8679 -0.3805 H 1 ETHA 0.1757 6 H6 -1.0196 -0.0294 -0.3939 H 1 ETHA 0.1701 7 H7 -0.4880 -0.8980 1.9045 H 1 ETHA 0.1650 8 H8 -0.5618 0.8678 1.8899 H 1 ETHA 0.1439 9 H9 1.8946 0.4632 1.4355 H 1 ETHA 0.4331 @BOND 1 1 2 1 2 2 3 1 3 4 1 1 4 5 1 1 5 6 1 1 6 7 2 1 7 8 2 1 8 9 3 1 @SUBSTRUCTURE 1 ETHA 1 @COMMENT COMMENT ETHANOL, C-C-O-H = 30 DEG @MOLECULE OH02L 9 8 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.0000 0.0000 0.0000 C.3 1 ETHA -0.5020 2 C2 0.0000 0.0000 1.5179 C.3 1 ETHA 0.0091 3 O3 1.3199 0.0000 2.0594 O.3 1 ETHA -0.7360 4 H4 0.4615 0.9141 -0.3880 H 1 ETHA 0.1487 5 H5 0.5668 -0.8554 -0.3733 H 1 ETHA 0.1784 6 H6 -1.0193 -0.0515 -0.3938 H 1 ETHA 0.1612 7 H7 -0.4631 -0.9119 1.9006 H 1 ETHA 0.1705 8 H8 -0.5815 0.8505 1.9018 H 1 ETHA 0.1408 9 H9 1.7599 0.8045 1.7379 H 1 ETHA 0.4293 @BOND 1 1 2 1 2 2 3 1 3 4 1 1 4 5 1 1 5 6 1 1 6 7 2 1 7 8 2 1 8 9 3 1 @SUBSTRUCTURE 1 ETHA 1 @COMMENT COMMENT ETHANOL, C-C-O-H = 60 DEG @MOLECULE OH02M 9 8 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.0000 0.0000 0.0000 C.3 1 ETHA -0.4844 2 C2 0.0000 0.0000 1.5180 C.3 1 ETHA -0.0018 3 O3 1.3300 0.0000 2.0432 O.3 1 ETHA -0.7386 4 H4 0.4573 0.9144 -0.3880 H 1 ETHA 0.1525 5 H5 0.5736 -0.8523 -0.3689 H 1 ETHA 0.1776 6 H6 -1.0194 -0.0659 -0.3927 H 1 ETHA 0.1535 7 H7 -0.4683 -0.9140 1.8931 H 1 ETHA 0.1674 8 H8 -0.5795 0.8460 1.9101 H 1 ETHA 0.1400 9 H9 1.6008 0.9248 2.1501 H 1 ETHA 0.4338 @BOND 1 1 2 1 2 2 3 1 3 4 1 1 4 5 1 1 5 6 1 1 6 7 2 1 7 8 2 1 8 9 3 1 @SUBSTRUCTURE 1 ETHA 1 @COMMENT COMMENT ETHANOL, C-C-O-H = 90 DEG @MOLECULE OH02N 9 8 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.0000 0.0000 0.0000 C.3 1 ETHA -0.4779 2 C2 0.0000 0.0000 1.5152 C.3 1 ETHA 0.0011 3 O3 1.3483 0.0000 1.9969 O.3 1 ETHA -0.7439 4 H4 0.4645 0.9121 -0.3812 H 1 ETHA 0.1609 5 H5 0.5705 -0.8547 -0.3690 H 1 ETHA 0.1765 6 H6 -1.0196 -0.0657 -0.3909 H 1 ETHA 0.1505 7 H7 -0.5000 -0.8984 1.8942 H 1 ETHA 0.1568 8 H8 -0.5555 0.8649 1.8970 H 1 ETHA 0.1380 9 H9 1.4787 0.7963 2.5316 H 1 ETHA 0.4380 @BOND 1 1 2 1 2 2 3 1 3 4 1 1 4 5 1 1 5 6 1 1 6 7 2 1 7 8 2 1 8 9 3 1 @SUBSTRUCTURE 1 ETHA 1 @COMMENT COMMENT ETHANOL, C-C-O-H = 120 DEG @MOLECULE OH02O 9 8 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.0000 0.0000 0.0000 C.3 1 ETHA -0.4803 2 C2 0.0000 0.0000 1.5127 C.3 1 ETHA 0.0047 3 O3 1.3617 0.0000 1.9478 O.3 1 ETHA -0.7408 4 H4 0.4843 0.9038 -0.3742 H 1 ETHA 0.1697 5 H5 0.5528 -0.8655 -0.3717 H 1 ETHA 0.1762 6 H6 -1.0210 -0.0448 -0.3894 H 1 ETHA 0.1521 7 H7 -0.5236 -0.8848 1.8993 H 1 ETHA 0.1455 8 H8 -0.5303 0.8857 1.8863 H 1 ETHA 0.1365 9 H9 1.4041 0.4611 2.7998 H 1 ETHA 0.4364 @BOND 1 1 2 1 2 2 3 1 3 4 1 1 4 5 1 1 5 6 1 1 6 7 2 1 7 8 2 1 8 9 3 1 @SUBSTRUCTURE 1 ETHA 1 @COMMENT COMMENT ETHANOL, C-C-O-H = 150 DEG @MOLECULE OH02P 9 8 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.0000 0.0000 0.0000 C.3 1 ETHA -0.4830 2 C2 0.0000 0.0000 1.5119 C.3 1 ETHA 0.0052 3 O3 1.3651 0.0000 1.9300 O.3 1 ETHA -0.7376 4 H4 0.5178 0.8857 -0.3731 H 1 ETHA 0.1749 5 H5 0.5178 -0.8857 -0.3731 H 1 ETHA 0.1749 6 H6 -1.0225 0.0001 -0.3870 H 1 ETHA 0.1535 7 H7 -0.5268 -0.8866 1.8918 H 1 ETHA 0.1388 8 H8 -0.5266 0.8868 1.8916 H 1 ETHA 0.1388 9 H9 1.3765 0.0000 2.9011 H 1 ETHA 0.4346 @BOND 1 1 2 1 2 2 3 1 3 4 1 1 4 5 1 1 5 6 1 1 6 7 2 1 7 8 2 1 8 9 3 1 @SUBSTRUCTURE 1 ETHA 1 @COMMENT COMMENT ETHANOL, C-C-O-H = 180 DEG @MOLECULE OH03A 12 11 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.0000 0.0000 0.0000 C.3 1 ANPR -0.4925 2 C2 0.0000 0.0000 1.5248 C.3 1 ANPR -0.3303 3 C3 1.4061 0.0000 2.1026 C.3 1 ANPR 0.0211 4 O4 1.4165 0.0638 3.5277 O.3 1 ANPR -0.7413 5 H5 0.5066 0.8876 -0.3900 H 1 ANPR 0.1624 6 H6 0.5162 -0.8803 -0.3945 H 1 ANPR 0.1584 7 H7 -1.0183 -0.0043 -0.3962 H 1 ANPR 0.1697 8 H8 -0.5378 -0.8820 1.8962 H 1 ANPR 0.1436 9 H9 -0.5282 0.8775 1.9107 H 1 ANPR 0.1748 10 H10 1.9495 0.8888 1.7712 H 1 ANPR 0.1670 11 H11 1.9628 -0.8782 1.7418 H 1 ANPR 0.1374 12 H12 0.9785 -0.7413 3.8508 H 1 ANPR 0.4297 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 5 1 1 5 6 1 1 6 7 1 1 7 8 2 1 8 9 2 1 9 10 3 1 10 11 3 1 11 12 4 1 @SUBSTRUCTURE 1 ANPR 1 @COMMENT COMMENT N-PROPANOL (C-C-O-H G; C-C-C-O A) @MOLECULE OH03B 12 11 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.0000 0.0000 0.0000 C.3 1 ANPR -0.5012 2 C2 0.0000 0.0000 1.5245 C.3 1 ANPR -0.3164 3 C3 1.4016 0.0000 2.1159 C.3 1 ANPR 0.0032 4 O4 2.1459 -1.1676 1.7695 O.3 1 ANPR -0.7431 5 H5 0.5484 0.8622 -0.3939 H 1 ANPR 0.1548 6 H6 0.4622 -0.9101 -0.3923 H 1 ANPR 0.1565 7 H7 -1.0171 0.0428 -0.3970 H 1 ANPR 0.1730 8 H8 -0.5313 -0.8818 1.8971 H 1 ANPR 0.1724 9 H9 -0.5355 0.8819 1.8969 H 1 ANPR 0.1542 10 H10 1.3534 -0.0033 3.2075 H 1 ANPR 0.1723 11 H11 1.9388 0.9108 1.8109 H 1 ANPR 0.1370 12 H12 2.3653 -1.1008 0.8263 H 1 ANPR 0.4372 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 5 1 1 5 6 1 1 6 7 1 1 7 8 2 1 8 9 2 1 9 10 3 1 10 11 3 1 11 12 4 1 @SUBSTRUCTURE 1 ANPR 1 @COMMENT COMMENT N-PROPANOL (C-C-O-H G+; C-C-C-O G-) @MOLECULE OH03C 12 11 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.0000 0.0000 0.0000 C.3 1 ANPR -0.4776 2 C2 0.0000 0.0000 1.5232 C.3 1 ANPR -0.3318 3 C3 1.4059 0.0000 2.1044 C.3 1 ANPR 0.0059 4 O4 2.1743 1.1275 1.6828 O.3 1 ANPR -0.7376 5 H5 0.4805 -0.9044 -0.3849 H 1 ANPR 0.1568 6 H6 0.5541 0.8596 -0.3807 H 1 ANPR 0.1806 7 H7 -1.0173 0.0369 -0.3984 H 1 ANPR 0.1590 8 H8 -0.5386 0.8801 1.8992 H 1 ANPR 0.1442 9 H9 -0.5381 -0.8756 1.9066 H 1 ANPR 0.1575 10 H10 1.3675 -0.0582 3.2018 H 1 ANPR 0.1457 11 H11 1.9616 -0.8713 1.7470 H 1 ANPR 0.1677 12 H12 1.7379 1.9182 2.0426 H 1 ANPR 0.4295 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 5 1 1 5 6 1 1 6 7 1 1 7 8 2 1 8 9 2 1 9 10 3 1 10 11 3 1 11 12 4 1 @SUBSTRUCTURE 1 ANPR 1 @COMMENT COMMENT N-PROPANOL (C-C-O-H G+, C-C-C-O G+) @MOLECULE OH03D 12 11 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.0000 0.0000 0.0000 C.3 1 ANPR -0.4938 2 C2 0.0000 0.0000 1.5244 C.3 1 ANPR -0.3132 3 C3 1.4012 0.0000 2.0979 C.3 1 ANPR 0.0180 4 O4 1.2824 0.0004 3.5198 O.3 1 ANPR -0.7439 5 H5 0.5093 0.8843 -0.3947 H 1 ANPR 0.1567 6 H6 0.5094 -0.8842 -0.3947 H 1 ANPR 0.1567 7 H7 -1.0195 0.0000 -0.3931 H 1 ANPR 0.1691 8 H8 -0.5268 -0.8791 1.9085 H 1 ANPR 0.1719 9 H9 -0.5269 0.8790 1.9084 H 1 ANPR 0.1719 10 H10 1.9487 0.8873 1.7460 H 1 ANPR 0.1358 11 H11 1.9487 -0.8874 1.7464 H 1 ANPR 0.1358 12 H12 2.1797 0.0000 3.8914 H 1 ANPR 0.4349 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 5 1 1 5 6 1 1 6 7 1 1 7 8 2 1 8 9 2 1 9 10 3 1 10 11 3 1 11 12 4 1 @SUBSTRUCTURE 1 ANPR 1 @COMMENT COMMENT N-PROPANOL (C-C-O-H A; C-C-C-O A) @MOLECULE OH03E 12 11 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.0000 0.0000 0.0000 C.3 1 ANPR -0.4816 2 C2 0.0000 0.0000 1.5235 C.3 1 ANPR -0.3146 3 C3 1.3989 0.0000 2.1049 C.3 1 ANPR 0.0047 4 O4 2.0405 1.2023 1.6780 O.3 1 ANPR -0.7415 5 H5 0.5068 -0.8893 -0.3877 H 1 ANPR 0.1477 6 H6 0.5210 0.8797 -0.3802 H 1 ANPR 0.1899 7 H7 -1.0198 0.0036 -0.3940 H 1 ANPR 0.1572 8 H8 -0.5259 0.8833 1.9006 H 1 ANPR 0.1707 9 H9 -0.5329 -0.8788 1.9055 H 1 ANPR 0.1518 10 H10 1.3527 -0.0503 3.2024 H 1 ANPR 0.1435 11 H11 1.9489 -0.8852 1.7516 H 1 ANPR 0.1361 12 H12 2.9530 1.1851 2.0100 H 1 ANPR 0.4361 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 5 1 1 5 6 1 1 6 7 1 1 7 8 2 1 8 9 2 1 9 10 3 1 10 11 3 1 11 12 4 1 @SUBSTRUCTURE 1 ANPR 1 @COMMENT COMMENT N-PROPANOL (C-C-O-H A; C-C-C-O G) @MOLECULE OH04A 12 11 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.0000 0.0000 0.0000 C.3 1 IPRO -0.4945 2 C2 0.0000 0.0000 1.5203 C.3 1 IPRO 0.1635 3 C3 1.3998 0.0000 2.0979 C.3 1 IPRO -0.4767 4 O4 -0.6288 1.1818 2.0292 O.3 1 IPRO -0.7464 5 H5 0.5262 0.8856 -0.3658 H 1 IPRO 0.1732 6 H6 0.4923 -0.8932 -0.3959 H 1 IPRO 0.1601 7 H7 -1.0225 0.0204 -0.3920 H 1 IPRO 0.1494 8 H8 -0.5375 -0.8908 1.8817 H 1 IPRO 0.1406 9 H9 1.9482 -0.8937 1.7883 H 1 IPRO 0.1524 10 H10 1.9395 0.8847 1.7504 H 1 IPRO 0.1693 11 H11 1.3565 0.0283 3.1887 H 1 IPRO 0.1781 12 H12 -1.5354 1.2019 1.6778 H 1 IPRO 0.4310 @BOND 1 1 2 1 2 2 3 1 3 2 4 1 4 5 1 1 5 6 1 1 6 7 1 1 7 8 2 1 8 9 3 1 9 10 3 1 10 11 3 1 11 12 4 1 @SUBSTRUCTURE 1 IPRO 1 @COMMENT COMMENT ANTI-GAUCHE ISOPROPANOL @MOLECULE OH04B 12 11 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.0000 0.0000 0.0000 C.3 1 IPRO -0.4911 2 C2 0.0000 0.0000 1.5206 C.3 1 IPRO 0.1631 3 C3 1.4048 0.0000 2.1027 C.3 1 IPRO -0.4911 4 O4 -0.7612 1.1008 2.0291 O.3 1 IPRO -0.7434 5 H5 0.5234 0.8859 -0.3774 H 1 IPRO 0.1438 6 H6 0.5063 -0.8841 -0.3984 H 1 IPRO 0.1596 7 H7 -1.0251 0.0191 -0.3759 H 1 IPRO 0.1807 8 H8 -0.5399 -0.8810 1.8814 H 1 IPRO 0.1694 9 H9 1.9661 -0.8849 1.7886 H 1 IPRO 0.1596 10 H10 1.9544 0.8852 1.7625 H 1 IPRO 0.1438 11 H11 1.3596 0.0205 3.1936 H 1 IPRO 0.1807 12 H12 -0.3141 1.9117 1.7297 H 1 IPRO 0.4248 @BOND 1 1 2 1 2 2 3 1 3 2 4 1 4 5 1 1 5 6 1 1 6 7 1 1 7 8 2 1 8 9 3 1 9 10 3 1 10 11 3 1 11 12 4 1 @SUBSTRUCTURE 1 IPRO 1 @COMMENT COMMENT GAUCHE-GAUCHE ISOPROPANOL @MOLECULE OH04J 12 11 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.0000 0.0000 0.0000 C.3 1 IPOH -0.4696 2 C2 0.0000 0.0000 1.5182 C.3 1 IPOH 0.1470 3 C3 1.4032 0.0000 2.0977 C.3 1 IPOH -0.4696 4 O4 -0.6716 1.1910 1.9675 O.3 1 IPOH -0.7519 5 H5 -1.0237 0.0038 -0.3815 H 1 IPOH 0.1631 6 H6 0.5028 0.9009 -0.3614 H 1 IPOH 0.1707 7 H7 0.5213 -0.8763 -0.3968 H 1 IPOH 0.1502 8 H8 -0.5381 -0.8880 1.8781 H 1 IPOH 0.1390 9 H9 1.3651 0.0041 3.1896 H 1 IPOH 0.1631 10 H10 1.9689 -0.8764 1.7676 H 1 IPOH 0.1502 11 H11 1.9292 0.9008 1.7707 H 1 IPOH 0.1707 12 H12 -1.4458 0.9236 2.4853 H 1 IPOH 0.4369 @BOND 1 1 2 1 2 2 3 1 3 2 4 1 4 5 1 1 5 6 1 1 6 7 1 1 7 8 2 1 8 9 3 1 9 10 3 1 10 11 3 1 11 12 4 1 @SUBSTRUCTURE 1 IPOH 1 @COMMENT COMMENT ISOPROPANOL, HCOH = 0 DEG @MOLECULE OH04K 12 11 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.0000 0.0000 0.0000 C.3 1 IPOH -0.4726 2 C2 0.0000 0.0000 1.5145 C.3 1 IPOH 0.1497 3 C3 1.4058 0.0000 2.0952 C.3 1 IPOH -0.4752 4 O4 -0.6944 1.1889 1.9236 O.3 1 IPOH -0.7481 5 H5 -1.0238 -0.0057 -0.3795 H 1 IPOH 0.1723 6 H6 0.4960 0.9047 -0.3618 H 1 IPOH 0.1711 7 H7 0.5309 -0.8717 -0.3923 H 1 IPOH 0.1518 8 H8 -0.5332 -0.8877 1.8853 H 1 IPOH 0.1391 9 H9 1.3717 0.0254 3.1881 H 1 IPOH 0.1538 10 H10 1.9627 -0.8909 1.7890 H 1 IPOH 0.1521 11 H11 1.9415 0.8878 1.7496 H 1 IPOH 0.1714 12 H12 -1.1386 0.9970 2.7650 H 1 IPOH 0.4344 @BOND 1 1 2 1 2 2 3 1 3 2 4 1 4 5 1 1 5 6 1 1 6 7 1 1 7 8 2 1 8 9 3 1 9 10 3 1 10 11 3 1 11 12 4 1 @SUBSTRUCTURE 1 IPOH 1 @COMMENT COMMENT ISOPROPANOL, HCOH = 30 DEG @MOLECULE OH04L 12 11 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.0000 0.0000 0.0000 C.3 1 IPOH -0.4766 2 C2 0.0000 0.0000 1.5141 C.3 1 IPOH 0.1622 3 C3 1.4052 0.0000 2.0945 C.3 1 IPOH -0.4928 4 O4 -0.7097 1.1816 1.9021 O.3 1 IPOH -0.7460 5 H5 -1.0247 0.0255 -0.3763 H 1 IPOH 0.1778 6 H6 0.5246 0.8864 -0.3659 H 1 IPOH 0.1695 7 H7 0.4984 -0.8919 -0.3890 H 1 IPOH 0.1525 8 H8 -0.5383 -0.8908 1.8741 H 1 IPOH 0.1403 9 H9 1.3769 0.0221 3.1890 H 1 IPOH 0.1494 10 H10 1.9589 -0.8937 1.7919 H 1 IPOH 0.1594 11 H11 1.9442 0.8851 1.7468 H 1 IPOH 0.1731 12 H12 -0.7591 1.1842 2.8733 H 1 IPOH 0.4311 @BOND 1 1 2 1 2 2 3 1 3 2 4 1 4 5 1 1 5 6 1 1 6 7 1 1 7 8 2 1 8 9 3 1 9 10 3 1 10 11 3 1 11 12 4 1 @SUBSTRUCTURE 1 IPOH 1 @COMMENT COMMENT ISOPROPANOL, HCOH = 60 DEG @MOLECULE OH04M 12 11 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.0000 0.0000 0.0000 C.3 1 IPOH -0.4758 2 C2 0.0000 0.0000 1.5160 C.3 1 IPOH 0.1833 3 C3 1.4044 0.0000 2.0931 C.3 1 IPOH -0.5194 4 O4 -0.7264 1.1702 1.9130 O.3 1 IPOH -0.7556 5 H5 -1.0249 0.0603 -0.3726 H 1 IPOH 0.1794 6 H6 0.5529 0.8671 -0.3703 H 1 IPOH 0.1644 7 H7 0.4619 -0.9113 -0.3897 H 1 IPOH 0.1501 8 H8 -0.5415 -0.8941 1.8620 H 1 IPOH 0.1444 9 H9 1.3804 0.0072 3.1884 H 1 IPOH 0.1548 10 H10 1.9591 -0.8882 1.7789 H 1 IPOH 0.1688 11 H11 1.9436 0.8879 1.7505 H 1 IPOH 0.1715 12 H12 -0.4051 1.4345 2.7911 H 1 IPOH 0.4341 @BOND 1 1 2 1 2 2 3 1 3 2 4 1 4 5 1 1 5 6 1 1 6 7 1 1 7 8 2 1 8 9 3 1 9 10 3 1 10 11 3 1 11 12 4 1 @SUBSTRUCTURE 1 IPOH 1 @COMMENT COMMENT ISOPROPANOL, HCOH = 90 DEG @MOLECULE OH04N 12 11 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.0000 0.0000 0.0000 C.3 1 IPOH -0.4737 2 C2 0.0000 0.0000 1.5178 C.3 1 IPOH 0.1925 3 C3 1.4049 0.0000 2.0949 C.3 1 IPOH -0.5343 4 O4 -0.7478 1.1420 1.9636 O.3 1 IPOH -0.7636 5 H5 -1.0256 0.0516 -0.3718 H 1 IPOH 0.1791 6 H6 0.5438 0.8729 -0.3718 H 1 IPOH 0.1566 7 H7 0.4713 -0.9057 -0.3941 H 1 IPOH 0.1484 8 H8 -0.5310 -0.8926 1.8749 H 1 IPOH 0.1538 9 H9 1.3758 0.0052 3.1890 H 1 IPOH 0.1681 10 H10 1.9622 -0.8843 1.7755 H 1 IPOH 0.1735 11 H11 1.9498 0.8863 1.7524 H 1 IPOH 0.1610 12 H12 -0.1704 1.6767 2.5311 H 1 IPOH 0.4383 @BOND 1 1 2 1 2 2 3 1 3 2 4 1 4 5 1 1 5 6 1 1 6 7 1 1 7 8 2 1 8 9 3 1 9 10 3 1 10 11 3 1 11 12 4 1 @SUBSTRUCTURE 1 IPOH 1 @COMMENT COMMENT ISOPROPANOL, HCOH = 120 DEG @MOLECULE OH04O 12 11 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.0000 0.0000 0.0000 C.3 1 IPOH -0.4771 2 C2 0.0000 0.0000 1.5193 C.3 1 IPOH 0.1759 3 C3 1.4045 0.0000 2.1010 C.3 1 IPOH -0.5172 4 O4 -0.7594 1.1115 2.0135 O.3 1 IPOH -0.7525 5 H5 -1.0259 0.0284 -0.3729 H 1 IPOH 0.1797 6 H6 0.5257 0.8842 -0.3745 H 1 IPOH 0.1485 7 H7 0.4959 -0.8908 -0.3979 H 1 IPOH 0.1519 8 H8 -0.5277 -0.8854 1.8903 H 1 IPOH 0.1649 9 H9 1.3646 0.0151 3.1931 H 1 IPOH 0.1785 10 H10 1.9649 -0.8839 1.7849 H 1 IPOH 0.1688 11 H11 1.9556 0.8838 1.7582 H 1 IPOH 0.1480 12 H12 -0.1389 1.8484 2.1426 H 1 IPOH 0.4306 @BOND 1 1 2 1 2 2 3 1 3 2 4 1 4 5 1 1 5 6 1 1 6 7 1 1 7 8 2 1 8 9 3 1 9 10 3 1 10 11 3 1 11 12 4 1 @SUBSTRUCTURE 1 IPOH 1 @COMMENT COMMENT ISOPROPANOL, HCOH = 150 DEG @MOLECULE OH04P 12 11 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.0000 0.0000 0.0000 C.3 1 IPOH -0.4911 2 C2 0.0000 0.0000 1.5205 C.3 1 IPOH 0.1630 3 C3 1.4044 0.0000 2.1030 C.3 1 IPOH -0.4911 4 O4 -0.7622 1.1004 2.0293 O.3 1 IPOH -0.7434 5 H5 -1.0251 0.0196 -0.3761 H 1 IPOH 0.1808 6 H6 0.5238 0.8857 -0.3775 H 1 IPOH 0.1438 7 H7 0.5062 -0.8844 -0.3981 H 1 IPOH 0.1596 8 H8 -0.5399 -0.8813 1.8809 H 1 IPOH 0.1693 9 H9 1.3591 0.0194 3.1939 H 1 IPOH 0.1808 10 H10 1.9659 -0.8845 1.7880 H 1 IPOH 0.1596 11 H11 1.9539 0.8855 1.7637 H 1 IPOH 0.1438 12 H12 -0.3143 1.9115 1.7303 H 1 IPOH 0.4247 @BOND 1 1 2 1 2 2 3 1 3 2 4 1 4 5 1 1 5 6 1 1 6 7 1 1 7 8 2 1 8 9 3 1 9 10 3 1 10 11 3 1 11 12 4 1 @SUBSTRUCTURE 1 IPOH 1 @COMMENT COMMENT ISOPROPANOL, HCOH = 180 DEG @MOLECULE OH06A 16 16 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.0000 0.0000 0.0000 C.3 1 EQCY 0.1843 2 C2 0.0000 0.0000 1.5264 C.3 1 EQCY -0.3378 3 C3 1.4901 0.0000 1.8875 C.3 1 EQCY -0.3372 4 C4 2.2078 -0.6946 0.6946 C.3 1 EQCY -0.3361 5 C5 1.1063 -0.9996 -0.3321 C.3 1 EQCY -0.3390 6 O6 -1.2573 -0.2677 -0.6069 O.3 1 EQCY -0.7509 7 H7 0.2782 0.9950 -0.3668 H 1 EQCY 0.1672 8 H8 -0.4799 -0.9282 1.8666 H 1 EQCY 0.1424 9 H9 -0.5604 0.8363 1.9530 H 1 EQCY 0.1793 10 H10 1.6840 -0.5033 2.8385 H 1 EQCY 0.1712 11 H11 1.8484 1.0282 1.9974 H 1 EQCY 0.1682 12 H12 2.7347 -1.6011 1.0043 H 1 EQCY 0.1706 13 H13 2.9597 -0.0279 0.2621 H 1 EQCY 0.1690 14 H14 0.7045 -2.0104 -0.1781 H 1 EQCY 0.1432 15 H15 1.4391 -0.9353 -1.3716 H 1 EQCY 0.1797 16 H16 -1.5327 -1.1498 -0.3006 H 1 EQCY 0.4260 @BOND 1 1 2 1 2 1 5 1 3 1 6 1 4 1 7 1 5 2 3 1 6 2 8 1 7 2 9 1 8 3 4 1 9 3 10 1 10 3 11 1 11 4 5 1 12 4 12 1 13 4 13 1 14 5 14 1 15 5 15 1 16 6 16 1 @SUBSTRUCTURE 1 EQCY 1 @COMMENT COMMENT EQ CYCLOPENTANOL, CS @MOLECULE OH06B 16 16 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.0000 0.0000 0.0000 C.3 1 EQCY 0.1534 2 C2 0.0000 0.0000 1.5259 C.3 1 EQCY -0.3342 3 C3 1.4956 0.0000 1.8971 C.3 1 EQCY -0.3525 4 C4 2.2267 -0.6388 0.6843 C.3 1 EQCY -0.3525 5 C5 1.1208 -0.9806 -0.3327 C.3 1 EQCY -0.3341 6 O6 0.2606 1.3033 -0.5305 O.3 1 EQCY -0.7585 7 H7 -0.9636 -0.2863 -0.4300 H 1 EQCY 0.1760 8 H8 -0.4817 -0.9158 1.8873 H 1 EQCY 0.1620 9 H9 -0.5517 0.8527 1.9308 H 1 EQCY 0.1825 10 H10 1.6819 -0.5491 2.8236 H 1 EQCY 0.1764 11 H11 1.8501 1.0214 2.0715 H 1 EQCY 0.1620 12 H12 2.7997 -1.5243 0.9712 H 1 EQCY 0.1764 13 H13 2.9468 0.0629 0.2503 H 1 EQCY 0.1619 14 H14 0.7631 -2.0047 -0.1762 H 1 EQCY 0.1619 15 H15 1.4411 -0.8913 -1.3743 H 1 EQCY 0.1824 16 H16 1.1148 1.5964 -0.1690 H 1 EQCY 0.4367 @BOND 1 1 2 1 2 1 5 1 3 1 6 1 4 1 7 1 5 2 3 1 6 2 8 1 7 2 9 1 8 3 4 1 9 3 10 1 10 3 11 1 11 4 5 1 12 4 12 1 13 4 13 1 14 5 14 1 15 5 15 1 16 6 16 1 @SUBSTRUCTURE 1 EQCY 1 @COMMENT COMMENT AX CYCLOPENTANOL, CS @MOLECULE OH06C 16 16 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.0000 0.0000 0.0000 C.3 1 EQCY 0.1836 2 C2 0.0000 0.0000 1.5254 C.3 1 EQCY -0.3489 3 C3 1.4913 0.0000 1.8738 C.3 1 EQCY -0.3365 4 C4 2.1754 -0.7837 0.7205 C.3 1 EQCY -0.3356 5 C5 1.0783 -1.0193 -0.3340 C.3 1 EQCY -0.3327 6 O6 -1.2277 -0.3986 -0.6017 O.3 1 EQCY -0.7544 7 H7 0.3019 0.9958 -0.3656 H 1 EQCY 0.1395 8 H8 -0.4831 -0.9280 1.8525 H 1 EQCY 0.1717 9 H9 -0.5493 0.8402 1.9648 H 1 EQCY 0.1573 10 H10 1.6897 -0.4382 2.8557 H 1 EQCY 0.1721 11 H11 1.8663 1.0282 1.9054 H 1 EQCY 0.1627 12 H12 2.5972 -1.7301 1.0695 H 1 EQCY 0.1700 13 H13 3.0057 -0.2069 0.3026 H 1 EQCY 0.1655 14 H14 0.6250 -2.0099 -0.2198 H 1 EQCY 0.1781 15 H15 1.4340 -0.9366 -1.3645 H 1 EQCY 0.1750 16 H16 -1.8919 0.2753 -0.3778 H 1 EQCY 0.4325 @BOND 1 1 7 1 2 1 6 1 3 1 5 1 4 1 2 1 5 2 9 1 6 2 8 1 7 2 3 1 8 3 11 1 9 3 10 1 10 3 4 1 11 4 13 1 12 4 12 1 13 4 5 1 14 5 15 1 15 5 14 1 16 6 16 1 @SUBSTRUCTURE 1 EQCY 1 @COMMENT COMMENT EQ CYCLOPENTANOL, C1 @MOLECULE OH06D 16 16 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.0000 0.0000 0.0000 C.3 1 AXCY 0.1359 2 C2 0.0000 0.0000 1.5192 C.3 1 AXCY -0.3220 3 C3 1.4941 0.0000 1.9038 C.3 1 AXCY -0.3226 4 C4 2.2555 -0.4861 0.6451 C.3 1 AXCY -0.3178 5 C5 1.1628 -0.9252 -0.3386 C.3 1 AXCY -0.3392 6 O6 0.2871 1.3468 -0.3946 O.3 1 AXCY -0.7521 7 H7 -0.9573 -0.3311 -0.4286 H 1 AXCY 0.1550 8 H8 -0.4958 -0.9102 1.8745 H 1 AXCY 0.1571 9 H9 -0.5498 0.8581 1.9138 H 1 AXCY 0.1861 10 H10 1.6793 -0.6493 2.7643 H 1 AXCY 0.1600 11 H11 1.8194 1.0044 2.1841 H 1 AXCY 0.1779 12 H12 2.9595 -1.2933 0.8664 H 1 AXCY 0.1629 13 H13 2.8291 0.3372 0.2132 H 1 AXCY 0.1741 14 H14 0.8615 -1.9635 -0.1533 H 1 AXCY 0.1593 15 H15 1.4695 -0.8569 -1.3891 H 1 AXCY 0.1542 16 H16 0.4250 1.3427 -1.3578 H 1 AXCY 0.4313 @BOND 1 1 7 1 2 1 6 1 3 1 5 1 4 1 2 1 5 2 9 1 6 2 8 1 7 2 3 1 8 3 11 1 9 3 10 1 10 3 4 1 11 4 13 1 12 4 12 1 13 4 5 1 14 5 15 1 15 5 14 1 16 6 16 1 @SUBSTRUCTURE 1 AXCY 1 @COMMENT COMMENT AX CYCLOPENTANOL, C1 @MOLECULE OH06J 16 16 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.0000 0.0000 0.0000 C.3 1 EQCY 0.1888 2 C2 0.0000 0.0000 1.5438 C.3 1 EQCY -0.3696 3 C3 1.4583 0.0000 2.0387 C.3 1 EQCY -0.3328 4 C4 2.3774 0.0000 0.7944 C.3 1 EQCY -0.3328 5 C5 1.4755 0.0000 -0.4540 C.3 1 EQCY -0.3696 6 O6 -0.7495 1.0861 -0.5535 O.3 1 EQCY -0.7521 7 H7 -0.5201 -0.8810 -0.3841 H 1 EQCY 0.1773 8 H8 -0.5481 -0.8665 1.9254 H 1 EQCY 0.1748 9 H9 -0.5499 0.8818 1.8877 H 1 EQCY 0.1742 10 H10 1.6574 -0.8745 2.6642 H 1 EQCY 0.1690 11 H11 1.6561 0.8741 2.6659 H 1 EQCY 0.1666 12 H12 3.0337 -0.8745 0.8006 H 1 EQCY 0.1690 13 H13 3.0350 0.8741 0.7990 H 1 EQCY 0.1666 14 H14 1.6790 -0.8665 -1.0900 H 1 EQCY 0.1748 15 H15 1.6425 0.8818 -1.0807 H 1 EQCY 0.1742 16 H16 -0.3263 1.9051 -0.2413 H 1 EQCY 0.4214 @BOND 1 1 7 1 2 1 6 1 3 1 5 1 4 1 2 1 5 2 9 1 6 2 8 1 7 2 3 1 8 3 11 1 9 3 10 1 10 3 4 1 11 4 13 1 12 4 12 1 13 4 5 1 14 5 15 1 15 5 14 1 16 6 16 1 @SUBSTRUCTURE 1 EQCY 1 @COMMENT COMMENT CYCLOPENTANOL, RING PLANAR, CS @MOLECULE OH07A 19 19 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.0000 0.0000 0.0000 C.3 1 AXCY 0.1845 2 C2 0.0000 0.0000 1.5231 C.3 1 AXCY -0.3312 3 C3 1.4231 0.0000 2.0811 C.3 1 AXCY -0.3238 4 C4 2.2282 1.1775 1.5348 C.3 1 AXCY -0.3109 5 C5 2.2294 1.1772 0.0073 C.3 1 AXCY -0.3238 6 C6 0.8039 1.1734 -0.5445 C.3 1 AXCY -0.3311 7 O7 -1.3278 -0.0248 -0.5303 O.3 1 AXCY -0.7547 8 H8 -0.5716 -0.8624 1.8827 H 1 AXCY 0.1800 9 H9 -0.5270 0.9022 1.8683 H 1 AXCY 0.1373 10 H10 1.9200 -0.9381 1.8001 H 1 AXCY 0.1567 11 H11 1.3999 0.0247 3.1765 H 1 AXCY 0.1678 12 H12 3.2552 1.1466 1.9165 H 1 AXCY 0.1656 13 H13 1.7857 2.1159 1.8954 H 1 AXCY 0.1520 14 H14 2.7573 0.2841 -0.3527 H 1 AXCY 0.1567 15 H15 2.7815 2.0421 -0.3775 H 1 AXCY 0.1678 16 H16 0.7978 1.1367 -1.6391 H 1 AXCY 0.1800 17 H17 0.2968 2.1049 -0.2508 H 1 AXCY 0.1373 18 H18 0.4493 -0.9355 -0.3560 H 1 AXCY 0.1642 19 H19 -1.7596 0.7955 -0.2324 H 1 AXCY 0.4254 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 6 1 6 6 1 1 7 1 18 1 8 7 1 1 9 8 2 1 10 9 2 1 11 10 3 1 12 11 3 1 13 12 4 1 14 13 4 1 15 14 5 1 16 15 5 1 17 16 6 1 18 17 6 1 19 19 7 1 @SUBSTRUCTURE 1 AXCY 1 @COMMENT COMMENT EQ CYCLOHEXANOL, CS @MOLECULE OH07B 19 19 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.0000 0.0000 0.0000 C.3 1 AXCY 0.1597 2 C2 0.0000 0.0000 1.5275 C.3 1 AXCY -0.3249 3 C3 1.4199 0.0000 2.0944 C.3 1 AXCY -0.3353 4 C4 2.2320 1.1711 1.5433 C.3 1 AXCY -0.3074 5 C5 2.2485 1.1610 0.0155 C.3 1 AXCY -0.3354 6 C6 0.8280 1.1598 -0.5501 C.3 1 AXCY -0.3252 7 O7 0.4525 -1.2560 -0.5205 O.3 1 AXCY -0.7636 8 H8 -0.5619 -0.8712 1.8806 H 1 AXCY 0.1793 9 H9 -0.5277 0.8955 1.8817 H 1 AXCY 0.1540 10 H10 1.9220 -0.9448 1.8437 H 1 AXCY 0.1437 11 H11 1.3863 0.0377 3.1889 H 1 AXCY 0.1723 12 H12 3.2545 1.1478 1.9378 H 1 AXCY 0.1654 13 H13 1.7818 2.1114 1.8890 H 1 AXCY 0.1546 14 H14 2.7928 0.2749 -0.3396 H 1 AXCY 0.1435 15 H15 2.8035 2.0243 -0.3681 H 1 AXCY 0.1724 16 H16 0.8425 1.0958 -1.6434 H 1 AXCY 0.1793 17 H17 0.3352 2.1043 -0.2840 H 1 AXCY 0.1542 18 H18 -1.0290 0.0790 -0.3660 H 1 AXCY 0.1738 19 H19 1.3709 -1.3777 -0.2277 H 1 AXCY 0.4395 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 6 1 6 6 1 1 7 1 18 1 8 7 1 1 9 8 2 1 10 9 2 1 11 10 3 1 12 11 3 1 13 12 4 1 14 13 4 1 15 14 5 1 16 15 5 1 17 16 6 1 18 17 6 1 19 19 7 1 @SUBSTRUCTURE 1 AXCY 1 @COMMENT COMMENT AX CYCLOHEXANOL, CS @MOLECULE OH07C 19 19 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.0000 0.0000 0.0000 C.3 1 AXCY 0.1874 2 C2 0.0000 0.0000 1.5230 C.3 1 AXCY -0.3399 3 C3 1.4246 0.0000 2.0764 C.3 1 AXCY -0.3232 4 C4 2.2198 1.1842 1.5301 C.3 1 AXCY -0.3101 5 C5 2.2120 1.1894 0.0025 C.3 1 AXCY -0.3260 6 C6 0.7844 1.1802 -0.5417 C.3 1 AXCY -0.3193 7 O7 -1.3231 0.1104 -0.5300 O.3 1 AXCY -0.7584 8 H8 -0.5604 -0.8679 1.8971 H 1 AXCY 0.1492 9 H9 -0.5363 0.8974 1.8563 H 1 AXCY 0.1688 10 H10 1.9264 -0.9343 1.7908 H 1 AXCY 0.1533 11 H11 1.4042 0.0216 3.1719 H 1 AXCY 0.1674 12 H12 3.2490 1.1574 1.9067 H 1 AXCY 0.1638 13 H13 1.7727 2.1179 1.8963 H 1 AXCY 0.1552 14 H14 2.7479 0.3034 -0.3637 H 1 AXCY 0.1524 15 H15 2.7537 2.0617 -0.3803 H 1 AXCY 0.1674 16 H16 0.7741 1.1471 -1.6364 H 1 AXCY 0.1777 17 H17 0.2595 2.0960 -0.2422 H 1 AXCY 0.1666 18 H18 0.4720 -0.9324 -0.3561 H 1 AXCY 0.1369 19 H19 -1.8363 -0.6381 -0.1794 H 1 AXCY 0.4307 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 6 1 6 6 1 1 7 1 18 1 8 7 1 1 9 8 2 1 10 9 2 1 11 10 3 1 12 11 3 1 13 12 4 1 14 13 4 1 15 14 5 1 16 15 5 1 17 16 6 1 18 17 6 1 19 19 7 1 @SUBSTRUCTURE 1 AXCY 1 @COMMENT COMMENT EQ CYCLOHEXANOL, C1 @MOLECULE OH07D 19 19 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.0000 0.0000 0.0000 C.3 1 AXCY 0.1511 2 C2 0.0000 0.0000 1.5263 C.3 1 AXCY -0.3375 3 C3 1.4216 0.0000 2.0831 C.3 1 AXCY -0.3075 4 C4 2.2194 1.1801 1.5323 C.3 1 AXCY -0.3145 5 C5 2.2312 1.1702 0.0049 C.3 1 AXCY -0.3155 6 C6 0.8100 1.1616 -0.5541 C.3 1 AXCY -0.3157 7 O7 0.6158 -1.1888 -0.5135 O.3 1 AXCY -0.7524 8 H8 -0.5621 -0.8699 1.8940 H 1 AXCY 0.1486 9 H9 -0.5400 0.8892 1.8786 H 1 AXCY 0.1569 10 H10 1.9171 -0.9349 1.7995 H 1 AXCY 0.1692 11 H11 1.3959 0.0313 3.1786 H 1 AXCY 0.1593 12 H12 3.2441 1.1597 1.9214 H 1 AXCY 0.1615 13 H13 1.7675 2.1175 1.8857 H 1 AXCY 0.1453 14 H14 2.7586 0.2790 -0.3509 H 1 AXCY 0.1830 15 H15 2.7763 2.0411 -0.3774 H 1 AXCY 0.1577 16 H16 0.8220 1.0920 -1.6470 H 1 AXCY 0.1776 17 H17 0.2995 2.0975 -0.2914 H 1 AXCY 0.1502 18 H18 -1.0360 0.0686 -0.3686 H 1 AXCY 0.1508 19 H19 0.1282 -1.9473 -0.1474 H 1 AXCY 0.4319 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 6 1 6 6 1 1 7 1 18 1 8 7 1 1 9 8 2 1 10 9 2 1 11 10 3 1 12 11 3 1 13 12 4 1 14 13 4 1 15 14 5 1 16 15 5 1 17 16 6 1 18 17 6 1 19 19 7 1 @SUBSTRUCTURE 1 AXCY 1 @COMMENT COMMENT AX CYCLOHEXANOL, C1 @MOLECULE OH10A 7 6 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.0000 0.0000 0.0000 C.2 1 VINL -0.4611 2 C2 0.0000 0.0000 1.3331 C.2 1 VINL 0.1717 3 O3 1.1691 0.0000 2.0546 O.3 1 VINL -0.7093 4 H4 -0.9369 -0.0002 -0.5398 H 1 VINL 0.1776 5 H5 0.9271 0.0004 -0.5597 H 1 VINL 0.1909 6 H6 -0.9217 -0.0008 1.9121 H 1 VINL 0.1778 7 H7 0.9520 0.0009 2.9995 H 1 VINL 0.4524 @BOND 1 1 5 1 2 1 4 1 3 1 2 2 4 2 6 1 5 2 3 1 6 3 7 1 @SUBSTRUCTURE 1 VINL 1 @COMMENT COMMENT trans-VINYL ALCOHOL @MOLECULE OH10B 7 6 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.0000 0.0000 0.0000 C.2 1 VINL -0.5014 2 C2 0.0000 0.0000 1.3359 C.2 1 VINL 0.2085 3 O3 1.0947 0.0000 2.1548 O.3 1 VINL -0.7152 4 H4 -0.9366 0.0001 -0.5402 H 1 VINL 0.1865 5 H5 0.9172 -0.0001 -0.5807 H 1 VINL 0.1673 6 H6 -0.9104 0.0001 1.9255 H 1 VINL 0.2022 7 H7 1.8921 -0.0004 1.5950 H 1 VINL 0.4521 @BOND 1 1 2 2 2 1 4 1 3 1 5 1 4 2 3 1 5 2 6 1 6 3 7 1 @SUBSTRUCTURE 1 VINL 1 @COMMENT COMMENT cis-VINYL ALCOHOL @MOLECULE OH11A 16 16 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.0000 0.0000 0.0000 C.3 1 BZAL 0.0072 2 C2 0.0000 0.0000 1.5086 C.2 1 BZAL -0.0439 3 O3 1.3134 0.0000 -0.5568 O.3 1 BZAL -0.7395 4 H4 -0.5904 -0.8507 -0.3718 H 1 BZAL 0.1546 5 H5 -0.4662 0.9120 -0.3851 H 1 BZAL 0.1879 6 C6 0.9700 0.7288 2.2052 C.2 1 BZAL -0.2129 7 C7 -0.9763 -0.6955 2.2268 C.2 1 BZAL -0.2255 8 H8 1.7716 -0.7752 -0.1885 H 1 BZAL 0.4346 9 C9 0.9622 0.7586 3.5984 C.2 1 BZAL -0.1960 10 H10 1.7330 1.2617 1.6438 H 1 BZAL 0.2264 11 C11 -0.9897 -0.6606 3.6212 C.2 1 BZAL -0.1961 12 H12 -1.7284 -1.2742 1.6926 H 1 BZAL 0.1996 13 C13 -0.0194 0.0669 4.3100 C.2 1 BZAL -0.2041 14 H14 1.7216 1.3258 4.1312 H 1 BZAL 0.2031 15 H15 -1.7522 -1.2081 4.1697 H 1 BZAL 0.2026 16 H16 -0.0249 0.0910 5.3967 H 1 BZAL 0.2021 @BOND 1 1 5 1 2 1 4 1 3 1 3 1 4 1 2 1 5 2 7 1 6 2 6 2 7 3 8 1 8 6 10 1 9 6 9 1 10 7 12 1 11 7 11 2 12 9 14 1 13 9 13 2 14 11 15 1 15 11 13 1 16 13 16 1 @SUBSTRUCTURE 1 BZAL 1 @COMMENT COMMENT BENZYL ALCOHOL, H-O-C-C GAUCHE @MOLECULE OH11B 16 16 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.0000 0.0000 0.0000 C.3 1 BZAL -0.0068 2 C2 0.0000 0.0000 1.5034 C.2 1 BZAL 0.0021 3 O3 1.3524 0.0000 -0.4564 O.3 1 BZAL -0.7390 4 H4 -0.5438 -0.8823 -0.3679 H 1 BZAL 0.1548 5 H5 -0.5314 0.8901 -0.3703 H 1 BZAL 0.1578 6 C6 0.9732 0.7144 2.2082 C.2 1 BZAL -0.2003 7 C7 -1.0018 -0.6697 2.2103 C.2 1 BZAL -0.2283 8 H8 1.3338 0.1366 -1.4186 H 1 BZAL 0.4389 9 C9 0.9452 0.7502 3.6010 C.2 1 BZAL -0.1982 10 H10 1.7609 1.2195 1.6575 H 1 BZAL 0.2277 11 C11 -1.0360 -0.6258 3.6037 C.2 1 BZAL -0.1968 12 H12 -1.7555 -1.2394 1.6690 H 1 BZAL 0.1948 13 C13 -0.0620 0.0863 4.3028 C.2 1 BZAL -0.2045 14 H14 1.7107 1.3015 4.1416 H 1 BZAL 0.1997 15 H15 -1.8182 -1.1544 4.1430 H 1 BZAL 0.1992 16 H16 -0.0823 0.1166 5.3892 H 1 BZAL 0.1989 @BOND 1 1 2 1 2 1 3 1 3 1 4 1 4 1 5 1 5 2 6 2 6 2 7 1 7 3 8 1 8 6 9 1 9 6 10 1 10 7 11 2 11 7 12 1 12 9 13 2 13 9 14 1 14 11 13 1 15 11 15 1 16 13 16 1 @SUBSTRUCTURE 1 BZAL 1 @COMMENT COMMENT BENZYL ALCOHOL, H-O-C-C ANTI @MOLECULE OH12A 10 9 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.0000 0.0000 0.0000 C.2 1 OH12 -0.3972 2 C2 0.0000 0.0000 1.3359 C.2 1 OH12 -0.1223 3 C3 1.2407 0.0000 2.1662 C.3 1 OH12 -0.0338 4 O1 1.1375 -1.0856 3.0906 O.3 1 OH12 -0.7357 5 H1 1.8875 -1.0180 3.7048 H 1 OH12 0.4358 6 H2 -0.9219 0.0223 -0.5707 H 1 OH12 0.1810 7 H3 0.9255 -0.0229 -0.5681 H 1 OH12 0.1737 8 H4 -0.9363 0.0095 1.8897 H 1 OH12 0.1965 9 H5 2.1240 -0.1026 1.5196 H 1 OH12 0.1526 10 H6 1.3297 0.9567 2.7034 H 1 OH12 0.1493 @BOND 1 1 7 1 2 1 6 1 3 1 2 2 4 2 8 1 5 2 3 1 6 3 10 1 7 3 9 1 8 3 4 1 9 4 5 1 @SUBSTRUCTURE 1 OH12 1 @COMMENT COMMENT PROPEN-3-OL, C=C-C-O SKEW, C-C-O-H A @MOLECULE OH12B 10 9 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.0000 0.0000 0.0000 C.2 1 OH12 -0.3783 2 C2 0.0000 0.0000 1.3348 C.2 1 OH12 -0.1820 3 C3 1.2354 0.0000 2.1786 C.3 1 OH12 0.0020 4 O1 2.3832 -0.0005 1.3383 O.3 1 OH12 -0.7403 5 H1 3.1647 0.0002 1.9141 H 1 OH12 0.4398 6 H2 -0.9290 0.0003 -0.5595 H 1 OH12 0.1715 7 H3 0.9268 -0.0004 -0.5600 H 1 OH12 0.2102 8 H4 -0.9390 0.0004 1.8862 H 1 OH12 0.1776 9 H5 1.2256 0.8845 2.8350 H 1 OH12 0.1497 10 H6 1.2253 -0.8839 2.8358 H 1 OH12 0.1497 @BOND 1 1 7 1 2 1 6 1 3 1 2 2 4 2 8 1 5 2 3 1 6 3 10 1 7 3 9 1 8 3 4 1 9 4 5 1 @SUBSTRUCTURE 1 OH12 1 @COMMENT COMMENT PROPEN-3-OL, C=C-C-O CIS, C-C-O-H A @MOLECULE OH12C 10 9 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.0000 0.0000 0.0000 C.2 1 OH12 -0.3954 2 C2 0.0000 0.0000 1.3373 C.2 1 OH12 -0.1675 3 C3 1.2462 0.0000 2.1662 C.3 1 OH12 -0.0218 4 O1 1.2973 1.1318 3.0389 O.3 1 OH12 -0.7381 5 H1 1.2407 1.9193 2.4712 H 1 OH12 0.4325 6 H2 -0.9200 0.0094 -0.5745 H 1 OH12 0.1849 7 H3 0.9277 -0.0201 -0.5655 H 1 OH12 0.1773 8 H4 -0.9382 0.0289 1.8884 H 1 OH12 0.1966 9 H5 1.2759 -0.8684 2.8300 H 1 OH12 0.1791 10 H6 2.1314 -0.0464 1.5152 H 1 OH12 0.1524 @BOND 1 1 2 2 2 1 6 1 3 1 7 1 4 2 3 1 5 2 8 1 6 3 4 1 7 3 9 1 8 3 10 1 9 4 5 1 @SUBSTRUCTURE 1 OH12 1 @COMMENT COMMENT PROPEN-3-OL, C=C-C-O SKEW, C-C-O-H G @MOLECULE OH13A 13 12 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.0000 0.0000 0.0000 C.2 1 OH13 -0.4365 2 C2 0.0000 0.0000 1.3389 C.2 1 OH13 0.1010 3 C3 1.2869 0.0000 2.1085 C.3 1 OH13 -0.0312 4 O1 1.2516 -1.1008 3.0219 O.3 1 OH13 -0.7390 5 H1 2.0235 -1.0195 3.6065 H 1 OH13 0.4380 6 H2 -0.9239 0.0334 -0.5691 H 1 OH13 0.1737 7 H3 0.9234 -0.0334 -0.5701 H 1 OH13 0.1711 8 C4 -1.2537 0.0196 2.1626 C.3 1 OH13 -0.5060 9 H5 2.1402 -0.0782 1.4206 H 1 OH13 0.1552 10 H6 1.3824 0.9500 2.6582 H 1 OH13 0.1458 11 H4 -1.2646 0.8873 2.8318 H 1 OH13 0.1594 12 H7 -2.1428 0.0601 1.5288 H 1 OH13 0.1668 13 H8 -1.3058 -0.8724 2.7914 H 1 OH13 0.2016 @BOND 1 1 2 2 2 1 6 1 3 1 7 1 4 2 3 1 5 2 8 1 6 3 4 1 7 3 9 1 8 3 10 1 9 4 5 1 10 8 13 1 11 8 12 1 12 8 11 1 @SUBSTRUCTURE 1 OH13 1 @COMMENT COMMENT 2-ME-PROPEN-3-OL, C=CCO SKEW, CCOH A @MOLECULE OH13B 13 12 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.0000 0.0000 0.0000 C.2 1 OH13 -0.4198 2 C2 0.0000 0.0000 1.3371 C.2 1 OH13 0.0495 3 C3 1.2732 0.0000 2.1330 C.3 1 OH13 0.0104 4 O1 2.3994 -0.0013 1.2647 O.3 1 OH13 -0.7437 5 H1 3.1945 -0.0002 1.8219 H 1 OH13 0.4398 6 H2 -0.9313 0.0009 -0.5580 H 1 OH13 0.1651 7 H3 0.9253 -0.0010 -0.5618 H 1 OH13 0.2116 8 C4 -1.2557 0.0010 2.1613 C.3 1 OH13 -0.5181 9 H5 1.2811 0.8843 2.7912 H 1 OH13 0.1468 10 H6 1.2805 -0.8837 2.7920 H 1 OH13 0.1468 11 H4 -1.3026 0.8823 2.8112 H 1 OH13 0.1660 12 H7 -2.1420 0.0018 1.5230 H 1 OH13 0.1795 13 H8 -1.3040 -0.8804 2.8110 H 1 OH13 0.1660 @BOND 1 1 2 2 2 1 6 1 3 1 7 1 4 2 3 1 5 2 8 1 6 3 4 1 7 3 9 1 8 3 10 1 9 4 5 1 10 8 13 1 11 8 12 1 12 8 11 1 @SUBSTRUCTURE 1 OH13 1 @COMMENT COMMENT 2-ME-PROPEN-3-OL, C=C-C-O C, CCOH A @MOLECULE OH14A 15 14 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.0000 0.0000 0.0000 C.3 1 AGAG -0.4823 2 C2 0.0000 0.0000 1.5235 C.3 1 AGAG -0.3061 3 C3 1.3980 0.0000 2.1150 C.3 1 AGAG 0.1660 4 C4 1.3860 -0.0358 3.6347 C.3 1 AGAG -0.4934 5 O5 2.0287 1.1966 1.6424 O.3 1 AGAG -0.7509 6 H6 2.9423 1.1945 1.9756 H 1 AGAG 0.4327 7 H7 1.9414 -0.8806 1.7336 H 1 AGAG 0.1386 8 H8 0.5146 0.8837 -0.3793 H 1 AGAG 0.1910 9 H9 0.5129 -0.8854 -0.3884 H 1 AGAG 0.1480 10 H10 -1.0205 -0.0045 -0.3928 H 1 AGAG 0.1563 11 H11 -0.5374 -0.8767 1.9043 H 1 AGAG 0.1508 12 H12 -0.5218 0.8871 1.9011 H 1 AGAG 0.1659 13 H13 0.8499 0.8363 4.0179 H 1 AGAG 0.1736 14 H14 0.8987 -0.9427 4.0049 H 1 AGAG 0.1600 15 H15 2.4052 -0.0158 4.0353 H 1 AGAG 0.1496 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 3 5 1 5 5 6 1 6 3 7 1 7 8 1 1 8 9 1 1 9 10 1 1 10 11 2 1 11 12 2 1 12 13 4 1 13 14 4 1 14 15 4 1 @SUBSTRUCTURE 1 AGAG 1 @COMMENT COMMENT SEC-BUTANOL, GA/AG @MOLECULE OH14B 15 14 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.0000 0.0000 0.0000 C.3 1 AGAG -0.5050 2 C2 0.0000 0.0000 1.5248 C.3 1 AGAG -0.3079 3 C3 1.3993 0.0000 2.1294 C.3 1 AGAG 0.1610 4 C4 1.3721 0.0376 3.6432 C.3 1 AGAG -0.4777 5 O5 2.1414 1.1569 1.7256 O.3 1 AGAG -0.7535 6 H6 2.3035 1.0815 0.7705 H 1 AGAG 0.4388 7 H7 1.9259 -0.9108 1.7987 H 1 AGAG 0.1372 8 H8 0.4412 0.9196 -0.3946 H 1 AGAG 0.1561 9 H9 0.5646 -0.8512 -0.3947 H 1 AGAG 0.1557 10 H10 -1.0168 -0.0644 -0.3953 H 1 AGAG 0.1734 11 H11 -0.5393 -0.8808 1.8940 H 1 AGAG 0.1543 12 H12 -0.5293 0.8841 1.8982 H 1 AGAG 0.1677 13 H13 0.8717 0.9503 3.9771 H 1 AGAG 0.1703 14 H14 0.8356 -0.8264 4.0446 H 1 AGAG 0.1524 15 H15 2.3897 0.0382 4.0392 H 1 AGAG 0.1770 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 3 5 1 5 5 6 1 6 3 7 1 7 8 1 1 8 9 1 1 9 10 1 1 10 11 2 1 11 12 2 1 12 13 4 1 13 14 4 1 14 15 4 1 @SUBSTRUCTURE 1 AGAG 1 @COMMENT COMMENT SEC-BUTANOL, GA/GA @MOLECULE OH14C 15 14 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.0000 0.0000 0.0000 C.3 1 AGAG -0.4787 2 C2 0.0000 0.0000 1.5232 C.3 1 AGAG -0.3198 3 C3 1.4048 0.0000 2.1146 C.3 1 AGAG 0.1654 4 C4 1.3983 -0.0528 3.6341 C.3 1 AGAG -0.4922 5 O5 2.1602 1.1260 1.6509 O.3 1 AGAG -0.7459 6 H6 1.7186 1.9200 2.0024 H 1 AGAG 0.4249 7 H7 1.9547 -0.8634 1.7230 H 1 AGAG 0.1672 8 H8 0.5557 0.8585 -0.3804 H 1 AGAG 0.1813 9 H9 0.4780 -0.9054 -0.3856 H 1 AGAG 0.1566 10 H10 -1.0179 0.0381 -0.3971 H 1 AGAG 0.1583 11 H11 -0.5460 -0.8717 1.9043 H 1 AGAG 0.1569 12 H12 -0.5310 0.8853 1.9013 H 1 AGAG 0.1397 13 H13 0.8597 0.8110 4.0404 H 1 AGAG 0.1444 14 H14 0.9043 -0.9582 3.9984 H 1 AGAG 0.1608 15 H15 2.4214 -0.0314 4.0158 H 1 AGAG 0.1811 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 3 5 1 5 5 6 1 6 3 7 1 7 8 1 1 8 9 1 1 9 10 1 1 10 11 2 1 11 12 2 1 12 13 4 1 13 14 4 1 14 15 4 1 @SUBSTRUCTURE 1 AGAG 1 @COMMENT COMMENT SEC-BUTANOL, GA/GG @MOLECULE OH14D 15 14 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.0000 0.0000 0.0000 C.3 1 AGAG -0.4959 2 C2 0.0000 0.0000 1.5246 C.3 1 AGAG -0.3088 3 C3 1.3883 0.0000 2.1411 C.3 1 AGAG 0.1767 4 C4 2.1844 -1.2604 1.8431 C.3 1 AGAG -0.5021 5 O5 1.1750 0.1365 3.5514 O.3 1 AGAG -0.7542 6 H6 2.0491 0.1407 3.9778 H 1 AGAG 0.4311 7 H7 1.9408 0.8758 1.7619 H 1 AGAG 0.1380 8 H8 0.5775 0.8425 -0.3931 H 1 AGAG 0.1562 9 H9 0.4268 -0.9199 -0.4071 H 1 AGAG 0.1597 10 H10 -1.0192 0.0880 -0.3852 H 1 AGAG 0.1685 11 H11 -0.5406 -0.8717 1.9106 H 1 AGAG 0.1659 12 H12 -0.5229 0.8855 1.9002 H 1 AGAG 0.1774 13 H13 1.6326 -2.1348 2.1992 H 1 AGAG 0.1729 14 H14 2.3804 -1.3744 0.7739 H 1 AGAG 0.1649 15 H15 3.1529 -1.2344 2.3544 H 1 AGAG 0.1496 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 3 5 1 5 5 6 1 6 3 7 1 7 8 1 1 8 9 1 1 9 10 1 1 10 11 2 1 11 12 2 1 12 13 4 1 13 14 4 1 14 15 4 1 @SUBSTRUCTURE 1 AGAG 1 @COMMENT COMMENT SEC-BUTANOL, AG/AG @MOLECULE OH14E 15 14 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.0000 0.0000 0.0000 C.3 1 AGAG -0.4946 2 C2 0.0000 0.0000 1.5251 C.3 1 AGAG -0.3249 3 C3 1.3911 0.0000 2.1489 C.3 1 AGAG 0.1775 4 C4 2.1900 -1.2501 1.8441 C.3 1 AGAG -0.4852 5 O5 1.2990 0.0528 3.5775 O.3 1 AGAG -0.7525 6 H6 0.7814 0.8448 3.8035 H 1 AGAG 0.4307 7 H7 1.9443 0.8796 1.7787 H 1 AGAG 0.1377 8 H8 0.5914 0.8332 -0.3925 H 1 AGAG 0.1578 9 H9 0.4167 -0.9267 -0.4011 H 1 AGAG 0.1668 10 H10 -1.0166 0.1010 -0.3889 H 1 AGAG 0.1685 11 H11 -0.5420 -0.8697 1.9134 H 1 AGAG 0.1703 12 H12 -0.5357 0.8895 1.8844 H 1 AGAG 0.1426 13 H13 1.6331 -2.1319 2.1730 H 1 AGAG 0.1678 14 H14 2.4005 -1.3398 0.7761 H 1 AGAG 0.1569 15 H15 3.1381 -1.2204 2.3852 H 1 AGAG 0.1805 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 3 5 1 5 5 6 1 6 3 7 1 7 8 1 1 8 9 1 1 9 10 1 1 10 11 2 1 11 12 2 1 12 13 4 1 13 14 4 1 14 15 4 1 @SUBSTRUCTURE 1 AGAG 1 @COMMENT COMMENT SEC-BUTANOL, AG/GA @MOLECULE OH14F 15 14 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.0000 0.0000 0.0000 C.3 1 AGAG -0.4940 2 C2 0.0000 0.0000 1.5254 C.3 1 AGAG -0.3225 3 C3 1.3895 0.0000 2.1528 C.3 1 AGAG 0.1753 4 C4 2.2043 -1.2424 1.8290 C.3 1 AGAG -0.4998 5 O5 1.2947 0.1803 3.5713 O.3 1 AGAG -0.7494 6 H6 0.8154 -0.5931 3.9179 H 1 AGAG 0.4249 7 H7 1.9323 0.8880 1.8095 H 1 AGAG 0.1659 8 H8 0.5869 0.8380 -0.3885 H 1 AGAG 0.1609 9 H9 0.4207 -0.9229 -0.4062 H 1 AGAG 0.1620 10 H10 -1.0171 0.0985 -0.3881 H 1 AGAG 0.1689 11 H11 -0.5483 -0.8767 1.8982 H 1 AGAG 0.1388 12 H12 -0.5264 0.8834 1.9014 H 1 AGAG 0.1786 13 H13 1.6654 -2.1416 2.1504 H 1 AGAG 0.1435 14 H14 2.4047 -1.3336 0.7585 H 1 AGAG 0.1645 15 H15 3.1582 -1.2047 2.3596 H 1 AGAG 0.1823 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 3 5 1 5 5 6 1 6 3 7 1 7 8 1 1 8 9 1 1 9 10 1 1 10 11 2 1 11 12 2 1 12 13 4 1 13 14 4 1 14 15 4 1 @SUBSTRUCTURE 1 AGAG 1 @COMMENT COMMENT SEC-BUTANOL, AG/GG @MOLECULE OH14G 15 14 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.0000 0.0000 0.0000 C.3 1 AGAG -0.4931 2 C2 0.0000 0.0000 1.5249 C.3 1 AGAG -0.3076 3 C3 1.3881 0.0000 2.1490 C.3 1 AGAG 0.1658 4 C4 2.2362 1.2033 1.7658 C.3 1 AGAG -0.5048 5 O5 2.0130 -1.2185 1.7268 O.3 1 AGAG -0.7514 6 H6 2.9075 -1.2332 2.1080 H 1 AGAG 0.4323 7 H7 1.2658 -0.0108 3.2439 H 1 AGAG 0.1439 8 H8 0.4040 0.9305 -0.4066 H 1 AGAG 0.1522 9 H9 0.5991 -0.8297 -0.3789 H 1 AGAG 0.1903 10 H10 -1.0188 -0.1092 -0.3816 H 1 AGAG 0.1587 11 H11 -0.5196 -0.8924 1.8895 H 1 AGAG 0.1732 12 H12 -0.5507 0.8677 1.9074 H 1 AGAG 0.1502 13 H13 2.4316 1.2055 0.6919 H 1 AGAG 0.1792 14 H14 1.7390 2.1392 2.0383 H 1 AGAG 0.1612 15 H15 3.1999 1.1748 2.2859 H 1 AGAG 0.1499 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 3 5 1 5 5 6 1 6 3 7 1 7 8 1 1 8 9 1 1 9 10 1 1 10 11 2 1 11 12 2 1 12 13 4 1 13 14 4 1 14 15 4 1 @SUBSTRUCTURE 1 AGAG 1 @COMMENT COMMENT SEC-BUTANOL, GG/AG @MOLECULE OH14H 15 14 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.0000 0.0000 0.0000 C.3 1 AGAG -0.4889 2 C2 0.0000 0.0000 1.5243 C.3 1 AGAG -0.3254 3 C3 1.3954 0.0000 2.1468 C.3 1 AGAG 0.1626 4 C4 2.2435 1.1915 1.7510 C.3 1 AGAG -0.4839 5 O5 2.1414 -1.1562 1.7451 O.3 1 AGAG -0.7481 6 H6 1.6417 -1.9377 2.0390 H 1 AGAG 0.4309 7 H7 1.2800 -0.0006 3.2426 H 1 AGAG 0.1441 8 H8 0.3741 0.9444 -0.4018 H 1 AGAG 0.1617 9 H9 0.6339 -0.8043 -0.3787 H 1 AGAG 0.1805 10 H10 -1.0118 -0.1457 -0.3876 H 1 AGAG 0.1600 11 H11 -0.5330 -0.8887 1.8898 H 1 AGAG 0.1440 12 H12 -0.5561 0.8643 1.9082 H 1 AGAG 0.1570 13 H13 2.4433 1.1751 0.6780 H 1 AGAG 0.1763 14 H14 1.7392 2.1281 2.0051 H 1 AGAG 0.1522 15 H15 3.2011 1.1542 2.2745 H 1 AGAG 0.1770 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 3 5 1 5 5 6 1 6 3 7 1 7 8 1 1 8 9 1 1 9 10 1 1 10 11 2 1 11 12 2 1 12 13 4 1 13 14 4 1 14 15 4 1 @SUBSTRUCTURE 1 AGAG 1 @COMMENT COMMENT SEC-BUTANOL, GG/GA @MOLECULE OH14I 15 14 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.0000 0.0000 0.0000 C.3 1 AGAG -0.5058 2 C2 0.0000 0.0000 1.5256 C.3 1 AGAG -0.3101 3 C3 1.3900 0.0000 2.1618 C.3 1 AGAG 0.1642 4 C4 2.2091 1.2444 1.8524 C.3 1 AGAG -0.5040 5 O5 2.1178 -1.1848 1.8164 O.3 1 AGAG -0.7523 6 H6 2.3724 -1.0982 0.8820 H 1 AGAG 0.4318 7 H7 1.2657 -0.0762 3.2471 H 1 AGAG 0.1707 8 H8 0.4632 0.9002 -0.4122 H 1 AGAG 0.1608 9 H9 0.5308 -0.8725 -0.3915 H 1 AGAG 0.1543 10 H10 -1.0224 -0.0469 -0.3835 H 1 AGAG 0.1725 11 H11 -0.5251 -0.8911 1.8854 H 1 AGAG 0.1743 12 H12 -0.5552 0.8702 1.8973 H 1 AGAG 0.1524 13 H13 2.4145 1.3246 0.7802 H 1 AGAG 0.1493 14 H14 1.6829 2.1521 2.1627 H 1 AGAG 0.1611 15 H15 3.1656 1.1964 2.3777 H 1 AGAG 0.1809 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 3 5 1 5 5 6 1 6 3 7 1 7 8 1 1 8 9 1 1 9 10 1 1 10 11 2 1 11 12 2 1 12 13 4 1 13 14 4 1 14 15 4 1 @SUBSTRUCTURE 1 AGAG 1 @COMMENT COMMENT SEC-BUTANOL, GG/GG @MOLECULE OH14R 15 14 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.0000 0.0000 0.0000 C.3 1 AGAG -0.4884 2 C2 0.0000 0.0000 1.5264 C.3 1 AGAG -0.3386 3 C3 1.3731 0.0000 2.2275 C.3 1 AGAG 0.1837 4 C4 2.5855 0.0000 1.3078 C.3 1 AGAG -0.5021 5 O5 1.3832 -1.1828 3.0431 O.3 1 AGAG -0.7559 6 H6 2.2205 -1.1849 3.5391 H 1 AGAG 0.4284 7 H7 1.4382 0.8834 2.8805 H 1 AGAG 0.1443 8 H8 0.4842 0.8899 -0.4103 H 1 AGAG 0.1540 9 H9 0.5054 -0.8789 -0.4064 H 1 AGAG 0.1642 10 H10 -1.0292 -0.0128 -0.3691 H 1 AGAG 0.1646 11 H11 -0.5255 -0.8878 1.8891 H 1 AGAG 0.1999 12 H12 -0.5767 0.8622 1.8770 H 1 AGAG 0.1583 13 H13 2.5890 -0.8959 0.6840 H 1 AGAG 0.1767 14 H14 2.6099 0.8827 0.6634 H 1 AGAG 0.1618 15 H15 3.5036 0.0024 1.9051 H 1 AGAG 0.1491 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 3 5 1 5 5 6 1 6 3 7 1 7 8 1 1 8 9 1 1 9 10 1 1 10 11 2 1 11 12 2 1 12 13 4 1 13 14 4 1 14 15 4 1 @SUBSTRUCTURE 1 AGAG 1 @COMMENT COMMENT SEC-BUTANOL, CM/AG, APPROX TS @MOLECULE OH14S 15 14 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.0000 0.0000 0.0000 C.3 1 AGAG -0.4860 2 C2 0.0000 0.0000 1.5274 C.3 1 AGAG -0.3515 3 C3 1.3765 0.0000 2.2409 C.3 1 AGAG 0.1783 4 C4 2.5913 0.0000 1.3236 C.3 1 AGAG -0.5018 5 O5 1.4714 -1.0902 3.1701 O.3 1 AGAG -0.7498 6 H6 1.4701 -1.9073 2.6408 H 1 AGAG 0.4226 7 H7 1.4387 0.8800 2.8876 H 1 AGAG 0.1730 8 H8 0.4784 0.8942 -0.4071 H 1 AGAG 0.1605 9 H9 0.5139 -0.8720 -0.4121 H 1 AGAG 0.1554 10 H10 -1.0281 -0.0202 -0.3719 H 1 AGAG 0.1672 11 H11 -0.5430 -0.8792 1.8904 H 1 AGAG 0.1733 12 H12 -0.5777 0.8626 1.8765 H 1 AGAG 0.1679 13 H13 2.6103 -0.8967 0.6959 H 1 AGAG 0.1470 14 H14 2.6088 0.8725 0.6653 H 1 AGAG 0.1614 15 H15 3.4958 0.0061 1.9353 H 1 AGAG 0.1826 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 3 5 1 5 5 6 1 6 3 7 1 7 8 1 1 8 9 1 1 9 10 1 1 10 11 2 1 11 12 2 1 12 13 4 1 13 14 4 1 14 15 4 1 @SUBSTRUCTURE 1 AGAG 1 @COMMENT COMMENT SEC-BUTANOL, CM/GG, APPROX TS @MOLECULE OH14T 15 14 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.0000 0.0000 0.0000 C.3 1 AGAG -0.4824 2 C2 0.0000 0.0000 1.5263 C.3 1 AGAG -0.3638 3 C3 1.3946 0.0000 2.1377 C.3 1 AGAG 0.2007 4 C4 1.3605 -0.1039 3.6516 C.3 1 AGAG -0.4755 5 O5 2.1295 1.1845 1.7940 O.3 1 AGAG -0.7694 6 H6 1.5651 1.7404 1.2341 H 1 AGAG 0.4405 7 H7 1.9518 -0.8566 1.7303 H 1 AGAG 0.1495 8 H8 0.4960 0.8831 -0.4128 H 1 AGAG 0.1501 9 H9 0.5248 -0.8791 -0.3841 H 1 AGAG 0.1686 10 H10 -1.0199 -0.0151 -0.3926 H 1 AGAG 0.1701 11 H11 -0.5388 -0.8819 1.8903 H 1 AGAG 0.1692 12 H12 -0.5419 0.8748 1.9108 H 1 AGAG 0.1576 13 H13 0.7815 0.7246 4.0691 H 1 AGAG 0.1572 14 H14 0.9105 -1.0486 3.9720 H 1 AGAG 0.1482 15 H15 2.3757 -0.0464 4.0506 H 1 AGAG 0.1794 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 3 5 1 5 5 6 1 6 3 7 1 7 8 1 1 8 9 1 1 9 10 1 1 10 11 2 1 11 12 2 1 12 13 4 1 13 14 4 1 14 15 4 1 @SUBSTRUCTURE 1 AGAG 1 @COMMENT COMMENT SEC-BUTANOL, GA/CM, APPROX TS @MOLECULE OH14U 15 14 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.0000 0.0000 0.0000 C.3 1 AGAG -0.4899 2 C2 0.0000 0.0000 1.5227 C.3 1 AGAG -0.2975 3 C3 1.4029 0.0000 2.1110 C.3 1 AGAG 0.1490 4 C4 1.3986 -0.0335 3.6287 C.3 1 AGAG -0.4705 5 O5 2.0714 1.2030 1.6887 O.3 1 AGAG -0.7544 6 H6 2.8598 0.9501 1.1850 H 1 AGAG 0.4383 7 H7 1.9443 -0.8782 1.7285 H 1 AGAG 0.1378 8 H8 0.5300 0.8775 -0.3744 H 1 AGAG 0.1791 9 H9 0.4951 -0.8948 -0.3918 H 1 AGAG 0.1450 10 H10 -1.0180 0.0178 -0.3979 H 1 AGAG 0.1620 11 H11 -0.5456 -0.8711 1.9056 H 1 AGAG 0.1495 12 H12 -0.5157 0.8920 1.8970 H 1 AGAG 0.1664 13 H13 0.8893 0.8557 4.0093 H 1 AGAG 0.1711 14 H14 0.8824 -0.9221 4.0042 H 1 AGAG 0.1508 15 H15 2.4212 -0.0316 4.0136 H 1 AGAG 0.1632 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 3 5 1 5 5 6 1 6 3 7 1 7 8 1 1 8 9 1 1 9 10 1 1 10 11 2 1 11 12 2 1 12 13 4 1 13 14 4 1 14 15 4 1 @SUBSTRUCTURE 1 AGAG 1 @COMMENT COMMENT SEC-BUTANOL, GA/MP, APPROX TS @MOLECULE OH14V 15 14 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.0000 0.0000 0.0000 C.3 1 AGAG -0.4846 2 C2 0.0000 0.0000 1.5231 C.3 1 AGAG -0.3003 3 C3 1.4059 0.0000 2.1049 C.3 1 AGAG 0.1927 4 C4 1.4049 -0.0085 3.6235 C.3 1 AGAG -0.5341 5 O5 2.1160 1.1392 1.5923 O.3 1 AGAG -0.7667 6 H6 2.3805 1.6895 2.3466 H 1 AGAG 0.4392 7 H7 1.9358 -0.8927 1.7423 H 1 AGAG 0.1528 8 H8 0.5329 0.8746 -0.3761 H 1 AGAG 0.1913 9 H9 0.4974 -0.8941 -0.3885 H 1 AGAG 0.1514 10 H10 -1.0194 0.0159 -0.3952 H 1 AGAG 0.1560 11 H11 -0.5395 -0.8769 1.9033 H 1 AGAG 0.1466 12 H12 -0.5218 0.8886 1.8992 H 1 AGAG 0.1514 13 H13 0.8813 0.8757 4.0033 H 1 AGAG 0.1603 14 H14 0.8967 -0.8949 4.0118 H 1 AGAG 0.1742 15 H15 2.4278 -0.0061 4.0127 H 1 AGAG 0.1698 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 3 5 1 5 5 6 1 6 3 7 1 7 8 1 1 8 9 1 1 9 10 1 1 10 11 2 1 11 12 2 1 12 13 4 1 13 14 4 1 14 15 4 1 @SUBSTRUCTURE 1 AGAG 1 @COMMENT COMMENT SEC-BUTANOL, GA/PC, APPROX TS @MOLECULE OH14W 15 14 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.0000 0.0000 0.0000 C.3 1 AGAG -0.4886 2 C2 0.0000 0.0000 1.5249 C.3 1 AGAG -0.3352 3 C3 1.4106 0.0000 2.1251 C.3 1 AGAG 0.1880 4 C4 1.6763 -1.2147 3.0003 C.3 1 AGAG -0.5017 5 O5 1.5250 1.2084 2.8902 O.3 1 AGAG -0.7551 6 H6 2.4259 1.2338 3.2572 H 1 AGAG 0.4291 7 H7 2.1495 0.0199 1.3080 H 1 AGAG 0.1459 8 H8 0.5236 0.8795 -0.3849 H 1 AGAG 0.1652 9 H9 0.5006 -0.8894 -0.3949 H 1 AGAG 0.1515 10 H10 -1.0186 0.0129 -0.3974 H 1 AGAG 0.1626 11 H11 -0.5650 -0.8634 1.8938 H 1 AGAG 0.1592 12 H12 -0.5083 0.8931 1.8992 H 1 AGAG 0.1974 13 H13 0.9633 -1.2283 3.8288 H 1 AGAG 0.1749 14 H14 1.5693 -2.1407 2.4272 H 1 AGAG 0.1593 15 H15 2.6897 -1.1911 3.4155 H 1 AGAG 0.1476 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 3 5 1 5 5 6 1 6 3 7 1 7 8 1 1 8 9 1 1 9 10 1 1 10 11 2 1 11 12 2 1 12 13 4 1 13 14 4 1 14 15 4 1 @SUBSTRUCTURE 1 AGAG 1 @COMMENT COMMENT SEC-BUTANOL, MP/AG, APPROX TS @MOLECULE OH14X 15 14 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.0000 0.0000 0.0000 C.3 1 AGAG -0.4868 2 C2 0.0000 0.0000 1.5253 C.3 1 AGAG -0.3414 3 C3 1.4208 0.0000 2.1226 C.3 1 AGAG 0.1795 4 C4 1.6856 -1.2167 2.9959 C.3 1 AGAG -0.4994 5 O5 1.7006 1.2086 2.8412 O.3 1 AGAG -0.7494 6 H6 1.1057 1.2185 3.6116 H 1 AGAG 0.4239 7 H7 2.1524 0.0180 1.3077 H 1 AGAG 0.1740 8 H8 0.5250 0.8793 -0.3830 H 1 AGAG 0.1698 9 H9 0.5043 -0.8893 -0.3900 H 1 AGAG 0.1556 10 H10 -1.0170 0.0105 -0.4016 H 1 AGAG 0.1626 11 H11 -0.5675 -0.8639 1.8918 H 1 AGAG 0.1590 12 H12 -0.5165 0.8952 1.8875 H 1 AGAG 0.1691 13 H13 0.9820 -1.2383 3.8361 H 1 AGAG 0.1450 14 H14 1.5560 -2.1433 2.4285 H 1 AGAG 0.1597 15 H15 2.7018 -1.1851 3.3950 H 1 AGAG 0.1787 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 3 5 1 5 5 6 1 6 3 7 1 7 8 1 1 8 9 1 1 9 10 1 1 10 11 2 1 11 12 2 1 12 13 4 1 13 14 4 1 14 15 4 1 @SUBSTRUCTURE 1 AGAG 1 @COMMENT COMMENT SEC-BUTANOL, MP/GG, APPROX TS @MOLECULE OH14Y 15 14 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.0000 0.0000 0.0000 C.3 1 AGAG -0.4554 2 C2 0.0000 0.0000 1.5262 C.3 1 AGAG -0.3529 3 C3 1.4015 0.0000 2.1726 C.3 1 AGAG 0.1949 4 C4 1.6187 1.2228 3.0502 C.3 1 AGAG -0.5008 5 O5 2.3778 -0.0351 1.1233 O.3 1 AGAG -0.7549 6 H6 3.2503 -0.0578 1.5525 H 1 AGAG 0.4326 7 H7 1.5122 -0.9043 2.7899 H 1 AGAG 0.1447 8 H8 0.5115 0.8786 -0.3955 H 1 AGAG 0.1701 9 H9 0.5063 -0.8814 -0.3950 H 1 AGAG 0.1735 10 H10 -1.0298 0.0041 -0.3691 H 1 AGAG 0.1472 11 H11 -0.5570 -0.8722 1.8844 H 1 AGAG 0.1598 12 H12 -0.5549 0.8764 1.8804 H 1 AGAG 0.1604 13 H13 1.5248 2.1267 2.4423 H 1 AGAG 0.1737 14 H14 0.8808 1.2625 3.8571 H 1 AGAG 0.1602 15 H15 2.6153 1.2137 3.5054 H 1 AGAG 0.1466 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 3 5 1 5 5 6 1 6 3 7 1 7 8 1 1 8 9 1 1 9 10 1 1 10 11 2 1 11 12 2 1 12 13 4 1 13 14 4 1 14 15 4 1 @SUBSTRUCTURE 1 AGAG 1 @COMMENT COMMENT SEC-BUTANOL, PC/AG, APPROX TS @MOLECULE OH14Z 15 14 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.0000 0.0000 0.0000 C.3 1 AGAG -0.4751 2 C2 0.0000 0.0000 1.5257 C.3 1 AGAG -0.3564 3 C3 1.4139 0.0000 2.1653 C.3 1 AGAG 0.1847 4 C4 1.6376 1.2228 3.0414 C.3 1 AGAG -0.5017 5 O5 2.4712 -0.1278 1.2070 O.3 1 AGAG -0.7482 6 H6 2.4880 0.6958 0.6895 H 1 AGAG 0.4293 7 H7 1.5290 -0.8987 2.7781 H 1 AGAG 0.1725 8 H8 0.4567 0.9079 -0.4061 H 1 AGAG 0.1364 9 H9 0.5507 -0.8555 -0.3928 H 1 AGAG 0.1862 10 H10 -1.0255 -0.0409 -0.3769 H 1 AGAG 0.1601 11 H11 -0.5494 -0.8803 1.8760 H 1 AGAG 0.1667 12 H12 -0.5634 0.8695 1.8850 H 1 AGAG 0.1607 13 H13 1.5421 2.1370 2.4432 H 1 AGAG 0.1444 14 H14 0.8956 1.2717 3.8438 H 1 AGAG 0.1618 15 H15 2.6364 1.1991 3.4830 H 1 AGAG 0.1785 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 3 5 1 5 5 6 1 6 3 7 1 7 8 1 1 8 9 1 1 9 10 1 1 10 11 2 1 11 12 2 1 12 13 4 1 13 14 4 1 14 15 4 1 @SUBSTRUCTURE 1 AGAG 1 @COMMENT COMMENT SEC-BUTANOL, PC/GG, APPROX TS @MOLECULE OH15A 10 9 1 0 0 SMALL USER_CHARGES @ATOM 1 O1 0.0000 0.0000 0.0000 O.3 1 ETHA -0.7503 2 C2 0.0000 0.0000 1.4254 C.3 1 ETHA -0.0041 3 C3 1.4495 0.0000 1.8513 C.3 1 ETHA -0.0041 4 O4 1.4495 -0.0008 3.2767 O.3 1 ETHA -0.7503 5 H5 -0.4951 -0.8893 1.8369 H 1 ETHA 0.1565 6 H6 -0.4951 0.8893 1.8369 H 1 ETHA 0.1565 7 H7 1.9447 -0.8890 1.4393 H 1 ETHA 0.1565 8 H8 1.9445 0.8896 1.4402 H 1 ETHA 0.1565 9 H9 -0.9246 0.0010 -0.2951 H 1 ETHA 0.4414 10 H10 2.3741 -0.0004 3.5718 H 1 ETHA 0.4414 @BOND 1 1 9 1 2 1 2 1 3 2 6 1 4 2 5 1 5 2 3 1 6 3 8 1 7 3 7 1 8 3 4 1 9 4 10 1 @SUBSTRUCTURE 1 ETHA 1 @COMMENT COMMENT 1,2-ETHANDIOL (O-C, C-C, C-O all anti) @MOLECULE OH15B 10 9 1 0 0 SMALL USER_CHARGES @ATOM 1 O1 0.0000 0.0000 0.0000 O.3 1 ETHA -0.7524 2 C2 0.0000 0.0000 1.4192 C.3 1 ETHA 0.0074 3 C3 1.4159 0.0000 1.9466 C.3 1 ETHA -0.0289 4 O4 2.0097 1.1965 1.4315 O.3 1 ETHA -0.7602 5 H5 -0.5286 -0.9013 1.7395 H 1 ETHA 0.1663 6 H6 -0.5314 0.8745 1.8204 H 1 ETHA 0.1558 7 H7 1.4263 -0.0102 3.0452 H 1 ETHA 0.1496 8 H8 1.9400 -0.8899 1.5769 H 1 ETHA 0.1590 9 H9 0.6015 0.7259 -0.2458 H 1 ETHA 0.4569 10 H10 2.9704 1.1402 1.5584 H 1 ETHA 0.4464 @BOND 1 1 9 1 2 1 2 1 3 2 6 1 4 2 5 1 5 2 3 1 6 3 8 1 7 3 7 1 8 3 4 1 9 4 10 1 @SUBSTRUCTURE 1 ETHA 1 @COMMENT COMMENT 1,2-ETHANEDIOL (O-C g-, C-C g, C-O a) @MOLECULE OH15C 10 9 1 0 0 SMALL USER_CHARGES @ATOM 1 O1 0.0000 0.0000 0.0000 O.3 1 ETHA -0.7482 2 C2 0.0000 0.0000 1.4180 C.3 1 ETHA 0.0018 3 C3 1.4234 0.0000 1.9377 C.3 1 ETHA -0.0407 4 O4 2.1369 1.1125 1.3818 O.3 1 ETHA -0.7500 5 H5 -0.5371 -0.8953 1.7437 H 1 ETHA 0.1690 6 H6 -0.5366 0.8772 1.8167 H 1 ETHA 0.1300 7 H7 1.4555 0.0080 3.0351 H 1 ETHA 0.1530 8 H8 1.9476 -0.8867 1.5772 H 1 ETHA 0.1909 9 H9 0.6998 0.6334 -0.2452 H 1 ETHA 0.4564 10 H10 1.8125 1.9143 1.8269 H 1 ETHA 0.4379 @BOND 1 1 9 1 2 1 2 1 3 2 6 1 4 2 5 1 5 2 3 1 6 3 8 1 7 3 7 1 8 3 4 1 9 4 10 1 @SUBSTRUCTURE 1 ETHA 1 @COMMENT COMMENT 1,2-ETHANDIOL (O-C G-, C-C G, C-O G) @MOLECULE OH15D 10 9 1 0 0 SMALL USER_CHARGES @ATOM 1 O1 0.0000 0.0000 0.0000 O.3 1 ETHA -0.7496 2 C2 0.0000 0.0000 1.4289 C.3 1 ETHA -0.0163 3 C3 1.4222 0.0000 1.9527 C.3 1 ETHA -0.0162 4 O4 2.1482 -1.1053 1.4114 O.3 1 ETHA -0.7496 5 H5 -0.5394 -0.8720 1.8190 H 1 ETHA 0.1566 6 H6 -0.5311 0.9029 1.7428 H 1 ETHA 0.1690 7 H7 1.9110 0.9491 1.6999 H 1 ETHA 0.1566 8 H8 1.4373 -0.1169 3.0399 H 1 ETHA 0.1690 9 H9 0.1888 -0.9152 -0.2650 H 1 ETHA 0.4403 10 H10 2.3879 -0.8472 0.5062 H 1 ETHA 0.4403 @BOND 1 1 9 1 2 1 2 1 3 2 6 1 4 2 5 1 5 2 3 1 6 3 8 1 7 3 7 1 8 3 4 1 9 4 10 1 @SUBSTRUCTURE 1 ETHA 1 @COMMENT COMMENT 1,2-ETHANEDIOL (O-C g, C-C g-, C-O g) @MOLECULE OR01A 12 11 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.0000 0.0000 0.0000 C.3 1 METE -0.1606 2 O2 0.0000 0.0000 1.4147 O.3 1 METE -0.6122 3 C3 1.3196 0.0000 1.9358 C.3 1 METE 0.0200 4 C4 1.2194 0.0000 3.4445 C.3 1 METE -0.4862 5 H5 0.5004 0.8916 -0.4027 H 1 METE 0.1419 6 H6 0.5001 -0.8918 -0.4027 H 1 METE 0.1419 7 H7 -1.0432 0.0002 -0.3172 H 1 METE 0.1767 8 H8 1.8670 0.8868 1.5792 H 1 METE 0.1377 9 H9 1.8670 -0.8869 1.5793 H 1 METE 0.1377 10 H10 0.6797 0.8859 3.7845 H 1 METE 0.1742 11 H11 0.6794 -0.8857 3.7844 H 1 METE 0.1743 12 H12 2.2149 -0.0002 3.8966 H 1 METE 0.1543 @BOND 1 1 2 1 2 1 5 1 3 1 6 1 4 1 7 1 5 2 3 1 6 3 4 1 7 3 8 1 8 3 9 1 9 4 10 1 10 4 11 1 11 4 12 1 @SUBSTRUCTURE 1 METE 1 @COMMENT COMMENT ANTI-METHYL-ETHYL-ETHER @MOLECULE OR01B 12 11 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.0000 0.0000 0.0000 C.3 1 METE -0.1647 2 O2 0.0000 0.0000 1.4158 O.3 1 METE -0.6134 3 C3 1.3092 0.0000 1.9705 C.3 1 METE 0.0117 4 C4 2.0152 -1.3408 1.8463 C.3 1 METE -0.5017 5 H5 0.6018 0.8292 -0.3981 H 1 METE 0.1401 6 H6 0.3765 -0.9398 -0.4216 H 1 METE 0.1451 7 H7 -1.0374 0.1318 -0.3096 H 1 METE 0.1768 8 H8 1.1698 0.2533 3.0247 H 1 METE 0.1715 9 H9 1.9118 0.7984 1.5100 H 1 METE 0.1384 10 H10 1.3922 -2.1279 2.2769 H 1 METE 0.1759 11 H11 2.2260 -1.5965 0.8056 H 1 METE 0.1609 12 H12 2.9680 -1.3172 2.3834 H 1 METE 0.1594 @BOND 1 1 2 1 2 1 5 1 3 1 6 1 4 1 7 1 5 2 3 1 6 3 4 1 7 3 8 1 8 3 9 1 9 4 10 1 10 4 11 1 11 4 12 1 @SUBSTRUCTURE 1 METE 1 @COMMENT COMMENT GAUCHE-METHYL-ETHYL-ETHER @MOLECULE OR02A 10 9 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.0000 0.0000 0.0000 C.2 1 MEOX -0.5007 2 C2 0.0000 0.0000 1.3391 C.2 1 MEOX 0.2086 3 O3 1.0700 0.0000 2.1806 O.3 1 MEOX -0.6026 4 C4 2.3435 0.0026 1.5460 C.3 1 MEOX -0.1832 5 H5 -0.9505 -0.0005 -0.5168 H 1 MEOX 0.1828 6 H6 0.8962 0.0009 -0.6052 H 1 MEOX 0.1811 7 H7 -0.9194 -0.0007 1.9164 H 1 MEOX 0.1976 8 H8 2.4711 -0.8888 0.9230 H 1 MEOX 0.1647 9 H9 2.4693 0.8969 0.9267 H 1 MEOX 0.1647 10 H10 3.0771 0.0016 2.3504 H 1 MEOX 0.1869 @BOND 1 1 2 2 2 2 3 1 3 3 4 1 4 5 1 1 5 6 1 1 6 7 2 1 7 8 4 1 8 9 4 1 9 10 4 1 @SUBSTRUCTURE 1 MEOX 1 @COMMENT COMMENT CIS-METHYL VINYL ETHER @MOLECULE OR02B 10 9 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.0000 0.0000 0.0000 C.2 1 MEOX -0.4671 2 C2 0.0000 0.0000 1.3342 C.2 1 MEOX 0.2027 3 O3 1.1608 0.0000 2.0578 O.3 1 MEOX -0.6009 4 C4 1.0062 0.4757 3.3909 C.3 1 MEOX -0.1797 5 H5 -0.9355 -0.0610 -0.5398 H 1 MEOX 0.1771 6 H6 0.9256 0.0426 -0.5604 H 1 MEOX 0.1904 7 H7 -0.9189 -0.0407 1.9209 H 1 MEOX 0.1738 8 H8 0.7575 1.5423 3.4067 H 1 MEOX 0.1617 9 H9 0.2288 -0.0851 3.9231 H 1 MEOX 0.1540 10 H10 1.9648 0.3190 3.8839 H 1 MEOX 0.1881 @BOND 1 1 2 2 2 2 3 1 3 3 4 1 4 5 1 1 5 6 1 1 6 7 2 1 7 8 4 1 8 9 4 1 9 10 4 1 @SUBSTRUCTURE 1 MEOX 1 @COMMENT COMMENT SKEW-METHYL VINYL ETHER @MOLECULE OR03A 15 14 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.0000 0.0000 0.0000 C.3 1 OR03 -0.4859 2 C2 0.0000 0.0000 1.5124 C.3 1 OR03 0.0238 3 O3 1.3521 0.0000 1.9444 O.3 1 OR03 -0.6274 4 C4 1.4598 0.0004 3.3597 C.3 1 OR03 0.0238 5 C5 2.9313 0.0005 3.7093 C.3 1 OR03 -0.4859 6 H6 0.5159 0.8860 -0.3750 H 1 OR03 0.1735 7 H7 0.5168 -0.8855 -0.3750 H 1 OR03 0.1735 8 H8 -1.0232 -0.0005 -0.3856 H 1 OR03 0.1539 9 H9 -0.5224 -0.8868 1.9041 H 1 OR03 0.1374 10 H10 -0.5225 0.8868 1.9041 H 1 OR03 0.1374 11 H11 0.9579 -0.8862 3.7777 H 1 OR03 0.1374 12 H12 0.9580 0.8874 3.7772 H 1 OR03 0.1375 13 H13 3.4155 -0.8852 3.2935 H 1 OR03 0.1736 14 H14 3.4154 0.8863 3.2938 H 1 OR03 0.1734 15 H15 3.0699 0.0003 4.7939 H 1 OR03 0.1539 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 6 1 1 6 7 1 1 7 8 1 1 8 9 2 1 9 10 2 1 10 11 4 1 11 12 4 1 12 13 5 1 13 14 5 1 14 15 5 1 @SUBSTRUCTURE 1 OR03 1 @COMMENT COMMENT DIETHYL ETHER, ANTI, ANTI @MOLECULE OR03B 15 14 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.0000 0.0000 0.0000 C.3 1 OR03 -0.4838 2 C2 0.0000 0.0000 1.5128 C.3 1 OR03 0.0180 3 O3 1.3568 0.0000 1.9354 O.3 1 OR03 -0.6287 4 C4 1.5139 -0.1649 3.3400 C.3 1 OR03 0.0155 5 C5 1.1619 1.0831 4.1336 C.3 1 OR03 -0.5013 6 H6 0.5173 0.8858 -0.3738 H 1 OR03 0.1736 7 H7 0.5163 -0.8855 -0.3753 H 1 OR03 0.1728 8 H8 -1.0232 0.0027 -0.3857 H 1 OR03 0.1528 9 H9 -0.5135 -0.8923 1.9041 H 1 OR03 0.1361 10 H10 -0.5344 0.8810 1.8946 H 1 OR03 0.1409 11 H11 2.5696 -0.4125 3.4799 H 1 OR03 0.1706 12 H12 0.9189 -1.0242 3.6857 H 1 OR03 0.1385 13 H13 1.7345 1.9338 3.7575 H 1 OR03 0.1750 14 H14 0.0989 1.3235 4.0642 H 1 OR03 0.1613 15 H15 1.4040 0.9400 5.1910 H 1 OR03 0.1585 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 6 1 1 6 7 1 1 7 8 1 1 8 9 2 1 9 10 2 1 10 11 4 1 11 12 4 1 12 13 5 1 13 14 5 1 14 15 5 1 @SUBSTRUCTURE 1 OR03 1 @COMMENT COMMENT DIETHYL ETHER, ANTI, GAUCHE @MOLECULE OR04A 22 22 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.0000 0.0000 0.0000 C.3 1 OR04 -0.3435 2 C2 0.0000 0.0000 1.5248 C.3 1 OR04 0.2033 3 C3 1.4251 0.0000 2.0693 C.3 1 OR04 -0.3374 4 C4 2.1925 1.2144 1.5441 C.3 1 OR04 -0.3228 5 C5 2.1881 1.2491 0.0170 C.3 1 OR04 -0.3106 6 C6 0.7615 1.2166 -0.5284 C.3 1 OR04 -0.3216 7 H7 -1.0343 -0.0095 -0.3625 H 1 OR04 0.1767 8 H8 0.4857 -0.9102 -0.3732 H 1 OR04 0.1525 9 H11 1.9460 -0.9130 1.7556 H 1 OR04 0.1513 10 H12 1.3899 -0.0045 3.1644 H 1 OR04 0.1772 11 H13 3.2204 1.2046 1.9245 H 1 OR04 0.1666 12 H14 1.7254 2.1314 1.9275 H 1 OR04 0.1559 13 H15 2.7399 0.3797 -0.3652 H 1 OR04 0.1520 14 H16 2.7139 2.1402 -0.3456 H 1 OR04 0.1647 15 H17 0.7695 1.2093 -1.6244 H 1 OR04 0.1667 16 H18 0.2374 2.1328 -0.2250 H 1 OR04 0.1562 17 H20 -0.4882 0.9241 1.8625 H 1 OR04 0.1643 18 O22 -0.8229 -1.0187 2.1008 O.3 1 OR04 -0.6461 19 C23 -0.4904 -2.3526 1.7499 C.3 1 OR04 -0.1686 20 H24 -0.6540 -2.5578 0.6856 H 1 OR04 0.1457 21 H25 0.5440 -2.6101 2.0047 H 1 OR04 0.1426 22 H26 -1.1602 -2.9857 2.3334 H 1 OR04 0.1752 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 6 1 6 6 1 1 7 7 1 1 8 8 1 1 9 2 18 1 10 17 2 1 11 9 3 1 12 10 3 1 13 11 4 1 14 12 4 1 15 13 5 1 16 14 5 1 17 15 6 1 18 16 6 1 19 18 19 1 20 20 19 1 21 21 19 1 22 22 19 1 @SUBSTRUCTURE 1 OR04 1 @COMMENT COMMENT EQUATORIAL-METHOXYCYCLOHEXANE, CS @MOLECULE OR04B 22 22 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.0000 0.0000 0.0000 C.3 1 OR04 -0.3147 2 C2 0.0000 0.0000 1.5217 C.3 1 OR04 0.1586 3 C3 1.4276 0.0000 2.0655 C.3 1 OR04 -0.3381 4 C4 2.2149 1.1922 1.5283 C.3 1 OR04 -0.3106 5 C5 2.2168 1.1975 0.0007 C.3 1 OR04 -0.3134 6 C6 0.7935 1.1819 -0.5538 C.3 1 OR04 -0.3151 7 H7 -1.0364 0.0277 -0.3527 H 1 OR04 0.1746 8 H8 0.4412 -0.9430 -0.3494 H 1 OR04 0.1496 9 H11 1.9109 -0.9364 1.7559 H 1 OR04 0.1561 10 H12 1.4239 -0.0045 3.1613 H 1 OR04 0.1629 11 H13 3.2417 1.1693 1.9119 H 1 OR04 0.1583 12 H14 1.7556 2.1178 1.8936 H 1 OR04 0.1716 13 H15 2.7562 0.3108 -0.3606 H 1 OR04 0.1450 14 H16 2.7616 2.0712 -0.3760 H 1 OR04 0.1605 15 H17 0.8124 1.1380 -1.6491 H 1 OR04 0.1569 16 H18 0.2832 2.1105 -0.2779 H 1 OR04 0.1816 17 H20 -0.5420 -0.8850 1.8981 H 1 OR04 0.1496 18 O22 -0.7179 1.1753 1.9058 O.3 1 OR04 -0.6341 19 C23 -1.0283 1.2238 3.2875 C.3 1 OR04 -0.1610 20 H24 -1.5091 0.2932 3.6193 H 1 OR04 0.1404 21 H25 -0.1446 1.4047 3.9111 H 1 OR04 0.1458 22 H26 -1.7257 2.0526 3.4181 H 1 OR04 0.1756 @BOND 1 2 1 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 6 1 6 6 1 1 7 7 1 1 8 8 1 1 9 2 18 1 10 2 17 1 11 9 3 1 12 10 3 1 13 11 4 1 14 12 4 1 15 13 5 1 16 14 5 1 17 15 6 1 18 16 6 1 19 18 19 1 20 20 19 1 21 21 19 1 22 22 19 1 @SUBSTRUCTURE 1 OR04 1 @COMMENT COMMENT AXIAL-METHOXYCYCLOHEXANE, C1 @MOLECULE OR04C 22 22 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.0000 0.0000 0.0000 C.3 1 OR04 -0.3364 2 C2 0.0000 0.0000 1.5251 C.3 1 OR04 0.1966 3 C3 1.4193 0.0000 2.0665 C.3 1 OR04 -0.3186 4 C4 2.2258 1.1771 1.5210 C.3 1 OR04 -0.3255 5 C5 2.2276 1.1811 -0.0060 C.3 1 OR04 -0.3092 6 C6 0.8008 1.1812 -0.5493 C.3 1 OR04 -0.3230 7 H7 -1.0241 0.0262 -0.3882 H 1 OR04 0.1626 8 H8 0.4471 -0.9460 -0.3313 H 1 OR04 0.1665 9 H11 1.8891 -0.9469 1.7721 H 1 OR04 0.1662 10 H12 1.3833 0.0135 3.1609 H 1 OR04 0.1748 11 H13 3.2509 1.1404 1.9067 H 1 OR04 0.1664 12 H14 1.7892 2.1175 1.8835 H 1 OR04 0.1515 13 H15 2.7519 0.2872 -0.3691 H 1 OR04 0.1546 14 H16 2.7805 2.0482 -0.3858 H 1 OR04 0.1629 15 H17 0.8062 1.1534 -1.6450 H 1 OR04 0.1665 16 H18 0.3064 2.1196 -0.2637 H 1 OR04 0.1522 17 H20 -0.5240 0.9050 1.8845 H 1 OR04 0.1351 18 O22 -0.6369 -1.1531 2.0712 O.3 1 OR04 -0.6408 19 C23 -2.0481 -1.1323 1.9468 C.3 1 OR04 -0.1629 20 H24 -2.4707 -0.2081 2.3647 H 1 OR04 0.1397 21 H25 -2.3813 -1.2314 0.9069 H 1 OR04 0.1449 22 H26 -2.4203 -1.9846 2.5170 H 1 OR04 0.1759 @BOND 1 2 1 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 6 1 6 6 1 1 7 7 1 1 8 8 1 1 9 2 18 1 10 2 17 1 11 9 3 1 12 10 3 1 13 11 4 1 14 12 4 1 15 13 5 1 16 14 5 1 17 15 6 1 18 16 6 1 19 18 19 1 20 20 19 1 21 21 19 1 22 22 19 1 @SUBSTRUCTURE 1 OR04 1 @COMMENT COMMENT EQUATORIAL-METHOXYCYCLOHEXANE, C1 @MOLECULE OR05A 10 10 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.0000 0.0000 0.0000 C.3 1 OXET 0.0260 2 C2 0.0000 0.0000 1.5327 C.3 1 OXET -0.4193 3 C3 1.5247 0.0000 1.3775 C.3 1 OXET 0.0260 4 O4 1.4197 0.2954 -0.0387 O.3 1 OXET -0.6441 5 H5 -0.5883 0.7689 -0.5094 H 1 OXET 0.1673 6 H6 -0.2180 -0.9783 -0.4465 H 1 OXET 0.1579 7 H7 -0.4534 -0.8564 2.0347 H 1 OXET 0.1773 8 H8 -0.3884 0.9247 1.9624 H 1 OXET 0.1838 9 H9 1.9914 -0.9779 1.5498 H 1 OXET 0.1579 10 H10 2.0905 0.7695 1.9111 H 1 OXET 0.1673 @BOND 1 1 6 1 2 1 5 1 3 1 4 1 4 1 2 1 5 2 8 1 6 2 7 1 7 2 3 1 8 3 10 1 9 3 9 1 10 3 4 1 @SUBSTRUCTURE 1 OXET 1 @COMMENT COMMENT OXETANE, C2 @MOLECULE OR05T 10 10 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.0000 0.0000 0.0000 C.3 1 OXET 0.0368 2 C2 0.0000 0.0000 1.5344 C.3 1 OXET -0.4352 3 C3 1.5280 0.0000 1.3943 C.3 1 OXET 0.0367 4 O4 1.4486 0.0000 -0.0532 O.3 1 OXET -0.6491 5 H5 -0.4208 0.8922 -0.4763 H 1 OXET 0.1615 6 H6 -0.4207 -0.8922 -0.4764 H 1 OXET 0.1615 7 H7 -0.4256 -0.8897 2.0011 H 1 OXET 0.1824 8 H8 -0.4259 0.8896 2.0008 H 1 OXET 0.1824 9 H9 2.0409 -0.8921 1.7699 H 1 OXET 0.1615 10 H10 2.0406 0.8923 1.7701 H 1 OXET 0.1615 @BOND 1 1 6 1 2 1 5 1 3 1 4 1 4 1 2 1 5 2 8 1 6 2 7 1 7 2 3 1 8 3 10 1 9 3 9 1 10 3 4 1 @SUBSTRUCTURE 1 OXET 1 @COMMENT COMMENT OXETANE, PLANAR @MOLECULE OR07A 13 13 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.0000 0.0000 0.0000 C.3 1 THYD -0.3663 2 C2 0.0000 0.0000 1.5258 C.3 1 THYD -0.3730 3 C3 1.4951 0.0000 1.8261 C.3 1 THYD 0.0343 4 O4 2.1224 0.7102 0.7469 O.3 1 THYD -0.6537 5 C5 1.1596 0.9423 -0.2904 C.3 1 THYD 0.0321 6 H6 -0.9430 0.3344 -0.4406 H 1 THYD 0.1743 7 H7 0.2225 -1.0026 -0.3791 H 1 THYD 0.1719 8 H8 -0.5209 -0.8536 1.9674 H 1 THYD 0.1758 9 H9 -0.4649 0.9171 1.9016 H 1 THYD 0.1714 10 H10 1.8915 -1.0235 1.8592 H 1 THYD 0.1516 11 H11 1.7497 0.4984 2.7667 H 1 THYD 0.1652 12 H12 1.6456 0.7607 -1.2534 H 1 THYD 0.1676 13 H13 0.8299 1.9905 -0.2605 H 1 THYD 0.1486 @BOND 1 1 7 1 2 1 6 1 3 1 5 1 4 1 2 1 5 2 9 1 6 2 8 1 7 2 3 1 8 3 11 1 9 3 10 1 10 3 4 1 11 4 5 1 12 5 13 1 13 5 12 1 @SUBSTRUCTURE 1 THYD 1 @COMMENT COMMENT TETRAHYDROFURAN, C2 @MOLECULE OR07T 13 13 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.0000 0.0000 0.0000 C.3 1 THYD -0.3762 2 C2 0.0000 0.0000 1.5388 C.3 1 THYD -0.3762 3 C3 1.4801 0.0000 1.9510 C.3 1 THYD 0.0350 4 O4 2.2803 0.0000 0.7698 O.3 1 THYD -0.6509 5 C5 1.4808 0.0000 -0.4117 C.3 1 THYD 0.0350 6 H6 -0.5152 0.8787 -0.3948 H 1 THYD 0.1768 7 H7 -0.5151 -0.8788 -0.3948 H 1 THYD 0.1768 8 H8 -0.5152 -0.8787 1.9336 H 1 THYD 0.1768 9 H9 -0.5153 0.8787 1.9336 H 1 THYD 0.1768 10 H10 1.7370 -0.8855 2.5438 H 1 THYD 0.1565 11 H11 1.7370 0.8855 2.5437 H 1 THYD 0.1565 12 H12 1.7378 -0.8857 -1.0046 H 1 THYD 0.1565 13 H13 1.7378 0.8857 -1.0046 H 1 THYD 0.1565 @BOND 1 1 7 1 2 1 6 1 3 1 5 1 4 1 2 1 5 2 9 1 6 2 8 1 7 2 3 1 8 3 11 1 9 3 10 1 10 3 4 1 11 4 5 1 12 5 13 1 13 5 12 1 @SUBSTRUCTURE 1 THYD 1 @COMMENT COMMENT TETRAHYDROFURAN, RING PLANAR @MOLECULE OR11A 11 11 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.0000 0.0000 0.0000 C.3 1 DIOX -0.0372 2 C2 0.0000 0.0000 1.5151 C.3 1 DIOX -0.0099 3 O3 1.3982 0.0000 1.8118 O.3 1 DIOX -0.6503 4 C4 2.0484 -0.6337 0.7141 C.3 1 DIOX 0.3151 5 O5 1.0752 -0.8973 -0.2804 O.3 1 DIOX -0.6373 6 H6 0.2070 1.0032 -0.3966 H 1 DIOX 0.1658 7 H7 -0.9024 -0.4039 -0.4612 H 1 DIOX 0.1847 8 H8 -0.4861 -0.9017 1.9087 H 1 DIOX 0.1661 9 H9 -0.4421 0.8880 1.9711 H 1 DIOX 0.1779 10 H10 2.4879 -1.5920 1.0103 H 1 DIOX 0.1672 11 H11 2.8265 0.0485 0.3467 H 1 DIOX 0.1579 @BOND 1 1 7 1 2 1 6 1 3 1 5 1 4 1 2 1 5 2 9 1 6 2 8 1 7 2 3 1 8 3 4 1 9 4 11 1 10 4 10 1 11 4 5 1 @SUBSTRUCTURE 1 DIOX 1 @COMMENT COMMENT DIOXOLANE, C2 @MOLECULE OR11T 11 11 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.0000 0.0000 0.0000 C.3 1 DIOX -0.0166 2 C2 0.0000 0.0000 1.5349 C.3 1 DIOX -0.0165 3 O3 1.3719 0.0000 1.9197 O.3 1 DIOX -0.6484 4 C4 2.1899 0.0000 0.7669 C.3 1 DIOX 0.3307 5 O5 1.3717 0.0000 -0.3858 O.3 1 DIOX -0.6483 6 H6 -0.4871 0.8893 -0.4125 H 1 DIOX 0.1717 7 H7 -0.4871 -0.8889 -0.4130 H 1 DIOX 0.1717 8 H8 -0.4872 -0.8887 1.9482 H 1 DIOX 0.1717 9 H9 -0.4870 0.8891 1.9478 H 1 DIOX 0.1717 10 H10 2.8203 -0.8984 0.7668 H 1 DIOX 0.1561 11 H11 2.8210 0.8980 0.7669 H 1 DIOX 0.1561 @BOND 1 1 7 1 2 1 6 1 3 1 5 1 4 1 2 1 5 2 9 1 6 2 8 1 7 2 3 1 8 3 4 1 9 4 11 1 10 4 10 1 11 4 5 1 @SUBSTRUCTURE 1 DIOX 1 @COMMENT COMMENT DIOXOLANE, RING PLANAR @MOLECULE OR13A 15 14 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.0000 0.0000 0.0000 C.3 1 OR13 -0.4765 2 C2 0.0000 0.0000 1.5158 C.3 1 OR13 0.1727 3 O3 1.3755 0.0000 1.9001 O.3 1 OR13 -0.6268 4 C4 1.5857 0.3345 3.2599 C.3 1 OR13 -0.1615 5 C5 -0.7437 -1.1996 2.0855 C.3 1 OR13 -0.4943 6 H6 -0.4701 0.9282 1.8824 H 1 OR13 0.1382 7 H7 2.6638 0.4399 3.3885 H 1 OR13 0.1761 8 H8 1.0988 1.2858 3.5164 H 1 OR13 0.1399 9 H9 1.2239 -0.4404 3.9463 H 1 OR13 0.1445 10 H10 -1.0214 0.0310 -0.3893 H 1 OR13 0.1518 11 H11 0.5499 0.8648 -0.3767 H 1 OR13 0.1749 12 H12 0.4883 -0.9067 -0.3666 H 1 OR13 0.1693 13 H13 -0.7646 -1.1876 3.1778 H 1 OR13 0.1623 14 H14 -1.7791 -1.2110 1.7325 H 1 OR13 0.1585 15 H15 -0.2517 -2.1196 1.7583 H 1 OR13 0.1708 @BOND 1 1 2 1 2 1 10 1 3 1 11 1 4 1 12 1 5 2 3 1 6 2 5 1 7 2 6 1 8 3 4 1 9 4 7 1 10 4 8 1 11 4 9 1 12 5 13 1 13 5 14 1 14 5 15 1 @SUBSTRUCTURE 1 OR13 1 @COMMENT COMMENT METHYL ISOPROPYL ETHER, H-C-O-CH3 GAUCHE @MOLECULE OR13B 15 14 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.0000 0.0000 0.0000 C.3 1 OR13 -0.5033 2 C2 0.0000 0.0000 1.5229 C.3 1 OR13 0.1801 3 O3 1.3250 0.0000 2.0679 O.3 1 OR13 -0.6311 4 C4 2.1051 -1.1490 1.7823 C.3 1 OR13 -0.1685 5 C5 -0.8656 -1.1099 2.1044 C.3 1 OR13 -0.5033 6 H6 -0.3958 0.9614 1.8672 H 1 OR13 0.1698 7 H7 3.0672 -0.9801 2.2674 H 1 OR13 0.1758 8 H8 1.6655 -2.0672 2.1892 H 1 OR13 0.1442 9 H9 2.2752 -1.2847 0.7077 H 1 OR13 0.1442 10 H10 -1.0062 0.2094 -0.3747 H 1 OR13 0.1616 11 H11 0.6781 0.7702 -0.3755 H 1 OR13 0.1782 12 H12 0.3088 -0.9672 -0.4052 H 1 OR13 0.1564 13 H13 -0.7903 -1.1125 3.1946 H 1 OR13 0.1782 14 H14 -1.9123 -0.9523 1.8283 H 1 OR13 0.1615 15 H15 -0.5694 -2.0933 1.7299 H 1 OR13 0.1564 @BOND 1 1 12 1 2 1 11 1 3 1 10 1 4 1 2 1 5 2 6 1 6 2 5 1 7 2 3 1 8 3 4 1 9 4 9 1 10 4 8 1 11 4 7 1 12 5 15 1 13 5 14 1 14 5 13 1 @SUBSTRUCTURE 1 OR13 1 @COMMENT COMMENT METHYL ISOPROPYL ETHER, H-C-O-CH3 ANTI @MOLECULE OR14A 16 16 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.0000 0.0000 0.0000 C.3 1 MEOP -0.1873 2 O2 0.0000 0.0000 1.4219 O.3 1 MEOP -0.6607 3 H3 1.0197 0.0000 -0.3999 H 1 MEOP 0.1631 4 H4 -0.5050 -0.9203 -0.2907 H 1 MEOP 0.1916 5 H5 -0.5478 0.8600 -0.4000 H 1 MEOP 0.1632 6 C6 0.5885 1.0725 2.0396 C.2 1 MEOP 0.4322 7 C7 0.5686 1.0362 3.4391 C.2 1 MEOP -0.2512 8 C8 1.1803 2.1504 1.3761 C.2 1 MEOP -0.2864 9 C9 1.1371 2.0717 4.1697 C.2 1 MEOP -0.1846 10 H10 0.1014 0.1846 3.9254 H 1 MEOP 0.2165 11 C11 1.7487 3.1850 2.1253 C.2 1 MEOP -0.1837 12 H12 1.2081 2.2015 0.2933 H 1 MEOP 0.2072 13 C13 1.7321 3.1548 3.5162 C.2 1 MEOP -0.2239 14 H14 1.1166 2.0331 5.2559 H 1 MEOP 0.2039 15 H15 2.2091 4.0211 1.6045 H 1 MEOP 0.2020 16 H16 2.1773 3.9642 4.0879 H 1 MEOP 0.1980 @BOND 1 1 5 1 2 1 4 1 3 1 3 1 4 1 2 1 5 2 6 1 6 6 8 2 7 6 7 1 8 7 10 1 9 7 9 2 10 8 12 1 11 8 11 1 12 9 14 1 13 9 13 1 14 11 15 1 15 11 13 2 16 13 16 1 @SUBSTRUCTURE 1 MEOP 1 @COMMENT COMMENT METHYL PHENYL ETHER @MOLECULE OR14J 16 16 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.0000 0.0000 0.0000 C.3 1 MEOP -0.1680 2 O2 0.0000 0.0000 1.4287 O.3 1 MEOP -0.6672 3 H3 1.0228 0.0000 -0.3936 H 1 MEOP 0.1567 4 H4 -0.5113 -0.9128 -0.3064 H 1 MEOP 0.1797 5 H5 -0.5344 0.8723 -0.3932 H 1 MEOP 0.1568 6 C6 0.6276 1.1210 1.9459 C.2 1 MEOP 0.3838 7 C7 1.9981 1.0879 2.2039 C.2 1 MEOP -0.2383 8 C8 -0.1236 2.2609 2.2319 C.2 1 MEOP -0.2382 9 C9 2.6179 2.2046 2.7632 C.2 1 MEOP -0.1949 10 H10 2.5548 0.1797 1.9885 H 1 MEOP 0.2130 11 C11 0.5038 3.3734 2.7915 C.2 1 MEOP -0.1949 12 H12 -1.1926 2.2518 2.0363 H 1 MEOP 0.2132 13 C13 1.8749 3.3505 3.0509 C.2 1 MEOP -0.2118 14 H14 3.6843 2.1799 2.9733 H 1 MEOP 0.2046 15 H15 -0.0798 4.2608 3.0234 H 1 MEOP 0.2046 16 H16 2.3605 4.2184 3.4888 H 1 MEOP 0.2009 @BOND 1 1 5 1 2 1 4 1 3 1 3 1 4 1 2 1 5 2 6 1 6 6 8 2 7 6 7 1 8 7 10 1 9 7 9 2 10 8 12 1 11 8 11 1 12 9 14 1 13 9 13 1 14 11 15 1 15 11 13 2 16 13 16 1 @SUBSTRUCTURE 1 MEOP 1 @COMMENT COMMENT METHYL PHENYL ETHER, C-O-C-C = 90 @MOLECULE RA02A 8 7 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.0000 0.0000 0.0000 C.3 1 ETHA -0.4731 2 C2 0.0000 0.0000 1.5244 C.3 1 ETHA -0.4731 3 H3 1.0190 0.0000 -0.3951 H 1 ETHA 0.1577 4 H4 -0.5093 -0.8826 -0.3952 H 1 ETHA 0.1577 5 H5 -0.5095 0.8824 -0.3952 H 1 ETHA 0.1577 6 H6 0.5089 -0.8828 1.9196 H 1 ETHA 0.1577 7 H7 0.5101 0.8821 1.9196 H 1 ETHA 0.1577 8 H8 -1.0189 0.0007 1.9196 H 1 ETHA 0.1577 @BOND 1 1 5 1 2 1 4 1 3 1 3 1 4 1 2 1 5 2 8 1 6 2 7 1 7 2 6 1 @SUBSTRUCTURE 1 ETHA 1 @COMMENT COMMENT ETHANE @MOLECULE RA02T 8 7 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.0000 0.0000 0.0000 C.3 1 ETHA -0.4873 2 C2 0.0000 0.0000 1.5373 C.3 1 ETHA -0.4873 3 H3 1.0145 0.0000 -0.4038 H 1 ETHA 0.1624 4 H4 -0.5072 -0.8786 -0.4038 H 1 ETHA 0.1624 5 H5 -0.5072 0.8786 -0.4038 H 1 ETHA 0.1624 6 H6 1.0145 0.0000 1.9410 H 1 ETHA 0.1624 7 H7 -0.5072 0.8786 1.9410 H 1 ETHA 0.1624 8 H8 -0.5072 -0.8786 1.9410 H 1 ETHA 0.1624 @BOND 1 1 5 1 2 1 4 1 3 1 3 1 4 1 2 1 5 2 8 1 6 2 7 1 7 2 6 1 @SUBSTRUCTURE 1 ETHA 1 @COMMENT COMMENT ETHANE, ECLIPSED @MOLECULE RA04A 14 13 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.0000 0.0000 0.0000 C.3 1 BUTA -0.4763 2 C2 0.0000 0.0000 1.5247 C.3 1 BUTA -0.2973 3 C3 1.4054 0.0000 2.1171 C.3 1 BUTA -0.2973 4 C4 1.4054 0.0022 3.6419 C.3 1 BUTA -0.4763 5 H5 0.5140 0.8839 -0.3894 H 1 BUTA 0.1552 6 H6 0.5149 -0.8834 -0.3894 H 1 BUTA 0.1552 7 H7 -1.0173 -0.0005 -0.4014 H 1 BUTA 0.1603 8 H8 -0.5450 -0.8776 1.8937 H 1 BUTA 0.1514 9 H9 -0.5450 0.8776 1.8937 H 1 BUTA 0.1514 10 H10 1.9509 0.8767 1.7469 H 1 BUTA 0.1514 11 H11 1.9499 -0.8784 1.7494 H 1 BUTA 0.1514 12 H12 0.8917 0.8869 4.0300 H 1 BUTA 0.1552 13 H13 0.8902 -0.8804 4.0325 H 1 BUTA 0.1552 14 H14 2.4227 0.0019 4.0433 H 1 BUTA 0.1603 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 5 1 1 5 6 1 1 6 7 1 1 7 8 2 1 8 9 2 1 9 10 3 1 10 11 3 1 11 12 4 1 12 13 4 1 13 14 4 1 @SUBSTRUCTURE 1 BUTA 1 @COMMENT COMMENT ANTI-BUTANE @MOLECULE RA04B 14 13 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.0000 0.0000 0.0000 C.3 1 BUTA -0.4810 2 C2 0.0000 0.0000 1.5258 C.3 1 BUTA -0.3001 3 C3 1.3984 0.0000 2.1430 C.3 1 BUTA -0.3001 4 C4 2.2126 -1.2503 1.8240 C.3 1 BUTA -0.4810 5 H5 -1.0183 0.0711 -0.3921 H 1 BUTA 0.1606 6 H6 0.4457 -0.9117 -0.4048 H 1 BUTA 0.1597 7 H7 0.5679 0.8517 -0.3873 H 1 BUTA 0.1542 8 H8 -0.5535 -0.8733 1.8927 H 1 BUTA 0.1508 9 H9 -0.5448 0.8815 1.8834 H 1 BUTA 0.1558 10 H10 1.3053 0.0982 3.2308 H 1 BUTA 0.1558 11 H11 1.9416 0.8891 1.7995 H 1 BUTA 0.1508 12 H12 1.6772 -2.1518 2.1379 H 1 BUTA 0.1542 13 H13 2.4177 -1.3379 0.7544 H 1 BUTA 0.1597 14 H14 3.1747 -1.2350 2.3437 H 1 BUTA 0.1606 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 5 1 1 5 6 1 1 6 7 1 1 7 8 2 1 8 9 2 1 9 10 3 1 10 11 3 1 11 12 4 1 12 13 4 1 13 14 4 1 @SUBSTRUCTURE 1 BUTA 1 @COMMENT COMMENT GAUCHE-BUTANE @MOLECULE RA04T 14 13 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.0000 0.0000 0.0000 C.3 1 BUTA -0.4805 2 C2 0.0000 0.0000 1.5278 C.3 1 BUTA -0.3088 3 C3 1.3892 0.0000 2.2178 C.3 1 BUTA -0.3088 4 C4 2.6065 0.0000 1.2947 C.3 1 BUTA -0.4805 5 H5 -1.0280 -0.0001 -0.3735 H 1 BUTA 0.1597 6 H6 0.4978 -0.8834 -0.4070 H 1 BUTA 0.1575 7 H7 0.4977 0.8835 -0.4069 H 1 BUTA 0.1574 8 H8 -0.5689 -0.8718 1.8678 H 1 BUTA 0.1573 9 H9 -0.5692 0.8715 1.8680 H 1 BUTA 0.1574 10 H10 1.4620 -0.8715 2.8769 H 1 BUTA 0.1574 11 H11 1.4619 0.8718 2.8765 H 1 BUTA 0.1573 12 H12 2.6302 -0.8835 0.6523 H 1 BUTA 0.1574 13 H13 2.6301 0.8834 0.6521 H 1 BUTA 0.1575 14 H14 3.5252 0.0001 1.8882 H 1 BUTA 0.1597 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 5 1 1 5 6 1 1 6 7 1 1 7 8 2 1 8 9 2 1 9 10 3 1 10 11 3 1 11 12 4 1 12 13 4 1 13 14 4 1 @SUBSTRUCTURE 1 BUTA 1 @COMMENT COMMENT CIS-BUTANE, C-C-C-C = 0 DEG @MOLECULE RA06A 12 12 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.0000 0.0000 0.0000 C.3 1 CYCB -0.3228 2 C2 0.0000 0.0000 1.5434 C.3 1 CYCB -0.3228 3 C3 1.5425 0.0000 1.4871 C.3 1 CYCB -0.3228 4 C4 1.4340 0.5685 0.0563 C.3 1 CYCB -0.3228 5 H5 -0.7691 0.5770 -0.5210 H 1 CYCB 0.1614 6 H6 -0.0011 -1.0217 -0.3917 H 1 CYCB 0.1614 7 H7 -0.5021 -0.8200 2.0643 H 1 CYCB 0.1614 8 H8 -0.3779 0.9492 1.9352 H 1 CYCB 0.1614 9 H9 2.0911 0.5770 2.2369 H 1 CYCB 0.1614 10 H10 1.9340 -1.0216 1.4741 H 1 CYCB 0.1614 11 H11 1.4216 1.6625 0.0693 H 1 CYCB 0.1614 12 H12 2.1568 0.2341 -0.6932 H 1 CYCB 0.1614 @BOND 1 1 6 1 2 1 5 1 3 1 4 1 4 1 2 1 5 2 8 1 6 2 7 1 7 2 3 1 8 3 10 1 9 3 9 1 10 3 4 1 11 4 12 1 12 4 11 1 @SUBSTRUCTURE 1 CYCB 1 @COMMENT COMMENT CYCLOBUTANE @MOLECULE RA06T 12 12 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.0000 0.0000 0.0000 C.3 1 CYCB -0.3289 2 C2 0.0000 0.0000 1.5483 C.3 1 CYCB -0.3289 3 C3 1.5483 0.0000 1.5483 C.3 1 CYCB -0.3289 4 C4 1.5483 0.0000 0.0000 C.3 1 CYCB -0.3289 5 H5 -0.4554 0.8833 -0.4554 H 1 CYCB 0.1644 6 H6 -0.4554 -0.8833 -0.4554 H 1 CYCB 0.1644 7 H7 -0.4554 -0.8833 2.0037 H 1 CYCB 0.1644 8 H8 -0.4554 0.8833 2.0037 H 1 CYCB 0.1644 9 H9 2.0037 0.8833 2.0037 H 1 CYCB 0.1644 10 H10 2.0037 -0.8833 2.0037 H 1 CYCB 0.1644 11 H11 2.0037 0.8833 -0.4554 H 1 CYCB 0.1644 12 H12 2.0037 -0.8833 -0.4554 H 1 CYCB 0.1644 @BOND 1 1 6 1 2 1 5 1 3 1 4 1 4 1 2 1 5 2 8 1 6 2 7 1 7 2 3 1 8 3 10 1 9 3 9 1 10 3 4 1 11 4 12 1 12 4 11 1 @SUBSTRUCTURE 1 CYCB 1 @COMMENT COMMENT CYCLOBUTANE, RING PLANAR @MOLECULE RA07A 15 15 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.0000 0.0000 0.0000 C.3 1 HCCY -0.3243 2 C2 0.0000 0.0000 1.5453 C.3 1 HCCY -0.3223 3 C3 1.4802 0.0000 1.9352 C.3 1 HCCY -0.3162 4 C4 2.1081 -0.8938 0.8677 C.3 1 HCCY -0.3168 5 C5 1.4288 -0.4213 -0.4232 C.3 1 HCCY -0.3238 6 H6 -0.2425 0.9921 -0.3924 H 1 HCCY 0.1624 7 H7 -0.7558 -0.6856 -0.3941 H 1 HCCY 0.1631 8 H8 -0.4692 -0.9160 1.9210 H 1 HCCY 0.1577 9 H9 -0.5563 0.8421 1.9677 H 1 HCCY 0.1642 10 H10 1.6551 -0.3489 2.9578 H 1 HCCY 0.1621 11 H11 1.8925 1.0133 1.8553 H 1 HCCY 0.1535 12 H12 1.8495 -1.9400 1.0712 H 1 HCCY 0.1541 13 H13 3.1997 -0.8267 0.8247 H 1 HCCY 0.1626 14 H14 1.4277 -1.1868 -1.2048 H 1 HCCY 0.1644 15 H15 1.9719 0.4415 -0.8231 H 1 HCCY 0.1592 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 1 1 6 6 1 1 7 7 1 1 8 8 2 1 9 9 2 1 10 10 3 1 11 11 3 1 12 12 4 1 13 13 4 1 14 14 5 1 15 15 5 1 @SUBSTRUCTURE 1 HCCY 1 @COMMENT COMMENT CYCLOPENTANE, HALF-CHAIR (C2) @MOLECULE RA07T 15 15 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.0000 0.0000 0.0000 C.3 1 HCCY -0.3260 2 C2 0.0000 0.0000 1.5438 C.3 1 HCCY -0.3261 3 C3 1.4681 0.0000 2.0209 C.3 1 HCCY -0.3260 4 C4 2.3750 0.0000 0.7723 C.3 1 HCCY -0.3260 5 C5 1.4679 0.0000 -0.4769 C.3 1 HCCY -0.3261 6 H6 -0.5308 0.8751 -0.3857 H 1 HCCY 0.1630 7 H7 -0.5308 -0.8751 -0.3857 H 1 HCCY 0.1630 8 H8 -0.5309 -0.8753 1.9294 H 1 HCCY 0.1630 9 H9 -0.5309 0.8753 1.9294 H 1 HCCY 0.1630 10 H10 1.6710 -0.8748 2.6454 H 1 HCCY 0.1630 11 H11 1.6710 0.8748 2.6454 H 1 HCCY 0.1630 12 H12 3.0312 -0.8752 0.7724 H 1 HCCY 0.1630 13 H13 3.0312 0.8752 0.7724 H 1 HCCY 0.1630 14 H14 1.6709 -0.8750 -1.1013 H 1 HCCY 0.1630 15 H15 1.6709 0.8750 -1.1013 H 1 HCCY 0.1630 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 1 1 6 6 1 1 7 7 1 1 8 8 2 1 9 9 2 1 10 10 3 1 11 11 3 1 12 12 4 1 13 13 4 1 14 14 5 1 15 15 5 1 @SUBSTRUCTURE 1 HCCY 1 @COMMENT COMMENT CYCLOPENTANE, RING PLANAR @MOLECULE RA08A 18 18 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.0000 0.0000 0.0000 C.3 1 CYHE -0.3096 2 C2 0.0000 0.0000 1.5277 C.3 1 CYHE -0.3096 3 C3 1.4247 0.0000 2.0788 C.3 1 CYHE -0.3096 4 C4 2.2285 -1.1766 1.5280 C.3 1 CYHE -0.3096 5 C5 2.2287 -1.1765 0.0003 C.3 1 CYHE -0.3096 6 C6 0.8038 -1.1765 -0.5508 C.3 1 CYHE -0.3096 7 H7 0.4434 0.9384 -0.3596 H 1 CYHE 0.1497 8 H8 -1.0275 -0.0283 -0.3815 H 1 CYHE 0.1599 9 H9 -0.5247 -0.8955 1.8874 H 1 CYHE 0.1497 10 H10 -0.5564 0.8644 1.9089 H 1 CYHE 0.1599 11 H11 1.4097 -0.0281 3.1747 H 1 CYHE 0.1599 12 H12 1.9202 0.9384 1.7948 H 1 CYHE 0.1497 13 H13 1.7848 -2.1149 1.8876 H 1 CYHE 0.1497 14 H14 3.2560 -1.1485 1.9095 H 1 CYHE 0.1599 15 H15 2.7851 -2.0408 -0.3812 H 1 CYHE 0.1599 16 H16 2.7533 -0.2809 -0.3591 H 1 CYHE 0.1497 17 H17 0.3085 -2.1149 -0.2669 H 1 CYHE 0.1497 18 H18 0.8188 -1.1484 -1.6467 H 1 CYHE 0.1599 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 6 1 6 6 1 1 7 7 1 1 8 8 1 1 9 9 2 1 10 10 2 1 11 11 3 1 12 12 3 1 13 13 4 1 14 14 4 1 15 15 5 1 16 16 5 1 17 17 6 1 18 18 6 1 @SUBSTRUCTURE 1 CYHE 1 @COMMENT COMMENT CYCLOHEXANE -- CHAIR @MOLECULE RA08B 18 18 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.0000 0.0000 0.0000 C.3 1 CYHE -0.3054 2 C2 0.0000 0.0000 1.5385 C.3 1 CYHE -0.3215 3 C3 1.4303 0.0000 2.0693 C.3 1 CYHE -0.3215 4 C4 2.1376 1.3156 1.7007 C.3 1 CYHE -0.3054 5 C5 1.6279 1.8822 0.3642 C.3 1 CYHE -0.3215 6 C6 1.2170 0.7488 -0.5705 C.3 1 CYHE -0.3214 7 H7 -0.0021 -1.0315 -0.3709 H 1 CYHE 0.1571 8 H8 -0.9242 0.4619 -0.3660 H 1 CYHE 0.1571 9 H9 -0.5161 0.8916 1.9151 H 1 CYHE 0.1548 10 H10 -0.5609 -0.8612 1.9175 H 1 CYHE 0.1623 11 H11 1.4478 -0.1485 3.1545 H 1 CYHE 0.1622 12 H12 1.9683 -0.8514 1.6348 H 1 CYHE 0.1549 13 H13 1.9825 2.0551 2.4947 H 1 CYHE 0.1571 14 H14 3.2189 1.1460 1.6432 H 1 CYHE 0.1571 15 H15 0.7596 2.5299 0.5366 H 1 CYHE 0.1548 16 H16 2.3947 2.5144 -0.0964 H 1 CYHE 0.1623 17 H17 0.9929 1.1270 -1.5739 H 1 CYHE 0.1623 18 H18 2.0633 0.0605 -0.6844 H 1 CYHE 0.1549 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 6 1 6 6 1 1 7 7 1 1 8 8 1 1 9 9 2 1 10 10 2 1 11 11 3 1 12 12 3 1 13 13 4 1 14 14 4 1 15 15 5 1 16 16 5 1 17 17 6 1 18 18 6 1 @SUBSTRUCTURE 1 CYHE 1 @COMMENT COMMENT CYCLOHEXANE -- TWIST-BOAT (C2) @MOLECULE RA10A 21 21 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.0000 0.0000 0.0000 C.3 1 AXMC -0.1538 2 C2 0.0000 0.0000 1.5287 C.3 1 AXMC -0.3027 3 C3 1.4162 0.0000 2.1007 C.3 1 AXMC -0.3106 4 C4 2.2250 -1.1795 1.5659 C.3 1 AXMC -0.3094 5 C5 2.2399 -1.1831 0.0392 C.3 1 AXMC -0.3106 6 C6 0.8204 -1.1784 -0.5246 C.3 1 AXMC -0.3027 7 C7 -1.4182 -0.0156 -0.5576 C.3 1 AXMC -0.4699 8 H8 0.4935 0.9258 -0.3342 H 1 AXMC 0.1497 9 H9 -0.5331 -0.8958 1.8794 H 1 AXMC 0.1471 10 H10 -0.5629 0.8652 1.9017 H 1 AXMC 0.1581 11 H11 1.3837 -0.0241 3.1964 H 1 AXMC 0.1603 12 H12 1.9176 0.9367 1.8220 H 1 AXMC 0.1503 13 H13 1.7763 -2.1159 1.9240 H 1 AXMC 0.1499 14 H14 3.2484 -1.1506 1.9583 H 1 AXMC 0.1602 15 H15 2.7951 -2.0511 -0.3358 H 1 AXMC 0.1603 16 H16 2.7726 -0.2914 -0.3181 H 1 AXMC 0.1503 17 H17 0.3140 -2.1125 -0.2405 H 1 AXMC 0.1471 18 H18 0.8449 -1.1570 -1.6216 H 1 AXMC 0.1581 19 H19 -1.9417 -0.9254 -0.2446 H 1 AXMC 0.1526 20 H20 -1.9943 0.8437 -0.2001 H 1 AXMC 0.1577 21 H21 -1.4142 0.0103 -1.6520 H 1 AXMC 0.1577 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 6 1 6 6 1 1 7 1 7 1 8 8 1 1 9 9 2 1 10 10 2 1 11 11 3 1 12 12 3 1 13 13 4 1 14 14 4 1 15 15 5 1 16 16 5 1 17 17 6 1 18 18 6 1 19 19 7 1 20 20 7 1 21 21 7 1 @SUBSTRUCTURE 1 AXMC 1 @COMMENT COMMENT EQUATORIAL-METHYLCYCLOHEXANE @MOLECULE RA10B 21 21 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.0000 0.0000 0.0000 C.3 1 AXMC -0.1570 2 C2 0.0000 0.0000 1.5335 C.3 1 AXMC -0.3086 3 C3 1.4108 0.0000 2.1222 C.3 1 AXMC -0.3144 4 C4 2.2260 -1.1752 1.5864 C.3 1 AXMC -0.3087 5 C5 2.2631 -1.1702 0.0596 C.3 1 AXMC -0.3144 6 C6 0.8491 -1.1659 -0.5212 C.3 1 AXMC -0.3086 7 C7 0.4500 1.3421 -0.5757 C.3 1 AXMC -0.4784 8 H8 -1.0340 -0.1634 -0.3345 H 1 AXMC 0.1584 9 H9 -0.5245 -0.8988 1.8863 H 1 AXMC 0.1527 10 H10 -0.5700 0.8606 1.9061 H 1 AXMC 0.1575 11 H11 1.3561 -0.0439 3.2164 H 1 AXMC 0.1604 12 H12 1.9220 0.9392 1.8773 H 1 AXMC 0.1539 13 H13 1.7696 -2.1136 1.9302 H 1 AXMC 0.1490 14 H14 3.2436 -1.1528 1.9944 H 1 AXMC 0.1596 15 H15 2.8127 -2.0444 -0.3094 H 1 AXMC 0.1604 16 H16 2.8168 -0.2895 -0.2882 H 1 AXMC 0.1539 17 H17 0.3575 -2.1100 -0.2483 H 1 AXMC 0.1527 18 H18 0.8859 -1.1386 -1.6176 H 1 AXMC 0.1575 19 H19 1.4752 1.5924 -0.2929 H 1 AXMC 0.1584 20 H20 0.4021 1.3282 -1.6693 H 1 AXMC 0.1578 21 H21 -0.1980 2.1502 -0.2213 H 1 AXMC 0.1578 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 6 1 6 6 1 1 7 1 7 1 8 8 1 1 9 9 2 1 10 10 2 1 11 11 3 1 12 12 3 1 13 13 4 1 14 14 4 1 15 15 5 1 16 16 5 1 17 17 6 1 18 18 6 1 19 19 7 1 20 20 7 1 21 21 7 1 @SUBSTRUCTURE 1 AXMC 1 @COMMENT COMMENT AXIAL-METHYLCYCLOHEXANE @MOLECULE RA12A 20 19 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.0000 0.0000 0.0000 C.3 1 DIME -0.4829 2 C2 0.0000 0.0000 1.5281 C.3 1 DIME -0.1441 3 C3 1.4114 0.0000 2.1463 C.3 1 DIME -0.1441 4 C4 2.1535 -1.3076 1.8733 C.3 1 DIME -0.4762 5 C5 2.2686 1.1902 1.7177 C.3 1 DIME -0.4829 6 C6 -0.8528 1.1541 2.0536 C.3 1 DIME -0.4762 7 H7 -1.0226 -0.0977 -0.3771 H 1 DIME 0.1591 8 H8 0.4066 0.9357 -0.3947 H 1 DIME 0.1573 9 H9 0.5844 -0.8260 -0.4136 H 1 DIME 0.1621 10 H10 -0.4778 -0.9334 1.8590 H 1 DIME 0.1530 11 H11 1.2677 0.0704 3.2341 H 1 DIME 0.1530 12 H12 2.3927 -1.4163 0.8115 H 1 DIME 0.1554 13 H13 3.0970 -1.3389 2.4270 H 1 DIME 0.1590 14 H14 1.5561 -2.1732 2.1767 H 1 DIME 0.1573 15 H15 2.5030 1.1436 0.6502 H 1 DIME 0.1573 16 H16 1.7778 2.1464 1.9167 H 1 DIME 0.1621 17 H17 3.2179 1.1866 2.2621 H 1 DIME 0.1591 18 H18 -0.4747 2.1198 1.7059 H 1 DIME 0.1554 19 H19 -1.8858 1.0610 1.7043 H 1 DIME 0.1590 20 H20 -0.8674 1.1697 3.1480 H 1 DIME 0.1573 @BOND 1 1 9 1 2 1 8 1 3 1 7 1 4 1 2 1 5 2 10 1 6 2 6 1 7 2 3 1 8 3 11 1 9 3 5 1 10 3 4 1 11 4 14 1 12 4 13 1 13 4 12 1 14 5 17 1 15 5 16 1 16 5 15 1 17 6 20 1 18 6 19 1 19 6 18 1 @SUBSTRUCTURE 1 DIME 1 @COMMENT COMMENT 2,3-DIMETHYLBUTANE @MOLECULE RA12B 20 19 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.0000 0.0000 0.0000 C.3 1 DIME -0.4800 2 C2 0.0000 0.0000 1.5289 C.3 1 DIME -0.1389 3 C3 1.4256 0.0000 2.1067 C.3 1 DIME -0.1390 4 C4 1.4258 0.0095 3.6364 C.3 1 DIME -0.4803 5 C5 2.2482 -1.1889 1.6099 C.3 1 DIME -0.4800 6 C6 -0.8250 1.1844 2.0327 C.3 1 DIME -0.4802 7 H7 -1.0230 0.0630 -0.3835 H 1 DIME 0.1587 8 H8 0.5528 0.8658 -0.3819 H 1 DIME 0.1521 9 H9 0.4521 -0.9018 -0.4177 H 1 DIME 0.1645 10 H10 -0.4882 -0.9259 1.8702 H 1 DIME 0.1484 11 H11 1.9155 0.9231 1.7603 H 1 DIME 0.1484 12 H12 0.8671 -0.8502 4.0236 H 1 DIME 0.1521 13 H13 2.4484 -0.0582 4.0203 H 1 DIME 0.1586 14 H14 0.9800 0.9172 4.0482 H 1 DIME 0.1646 15 H15 1.7482 -2.1310 1.8618 H 1 DIME 0.1521 16 H16 2.4041 -1.1662 0.5294 H 1 DIME 0.1645 17 H17 3.2341 -1.1983 2.0846 H 1 DIME 0.1587 18 H18 -0.3250 2.1289 1.7897 H 1 DIME 0.1521 19 H19 -1.8096 1.1967 1.5552 H 1 DIME 0.1587 20 H20 -0.9842 1.1530 3.1124 H 1 DIME 0.1646 @BOND 1 1 2 1 2 1 7 1 3 1 8 1 4 1 9 1 5 2 3 1 6 2 6 1 7 2 10 1 8 3 4 1 9 3 5 1 10 3 11 1 11 4 12 1 12 4 13 1 13 4 14 1 14 5 15 1 15 5 16 1 16 5 17 1 17 6 18 1 18 6 19 1 19 6 20 1 @SUBSTRUCTURE 1 DIME 1 @COMMENT COMMENT 2,3-DIMETHYLBUTANE, H-C2-C3-H ANTI @MOLECULE RA14A 24 24 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.6546 -1.3596 -0.2878 C.3 1 C8 -0.3068 2 C2 -2.5933 0.0612 0.2821 C.3 1 C8 -0.3069 3 C3 -1.5437 1.0212 -0.2871 C.3 1 C8 -0.3069 4 C4 -0.1246 0.9598 0.2869 C.3 1 C8 -0.3069 5 C5 0.8377 -0.0883 -0.2811 C.3 1 C8 -0.3068 6 C6 0.7742 -1.5089 0.2889 C.3 1 C8 -0.3069 7 C7 -0.2732 -2.4690 -0.2842 C.3 1 C8 -0.3069 8 C8 -1.6946 -2.4075 0.2842 C.3 1 C8 -0.3069 9 H1 -3.6719 -1.7297 -0.1073 H 1 C8 0.1560 10 H2 -2.5431 -1.3199 -1.3806 H 1 C8 0.1508 11 H3 -3.5738 0.5187 0.0987 H 1 C8 0.1560 12 H4 -2.4888 0.0121 1.3752 H 1 C8 0.1508 13 H5 -1.5010 0.9097 -1.3798 H 1 C8 0.1508 14 H6 -1.9144 2.0385 -0.1077 H 1 C8 0.1560 15 H7 0.3330 1.9409 0.1064 H 1 C8 0.1560 16 H8 -0.1768 0.8536 1.3797 H 1 C8 0.1508 17 H9 0.7305 -0.1282 -1.3743 H 1 C8 0.1508 18 H10 1.8543 0.2820 -0.0966 H 1 C8 0.1560 19 H11 1.7554 -1.9664 0.1095 H 1 C8 0.1560 20 H12 0.6654 -1.4596 1.3816 H 1 C8 0.1508 21 H13 -0.3116 -2.3577 -1.3771 H 1 C8 0.1508 22 H14 0.0968 -3.4863 -0.1031 H 1 C8 0.1560 23 H15 -2.1514 -3.3886 0.1021 H 1 C8 0.1560 24 H16 -1.6466 -2.3011 1.3772 H 1 C8 0.1508 @BOND 1 1 10 1 2 1 9 1 3 1 8 1 4 1 2 1 5 2 12 1 6 2 11 1 7 2 3 1 8 3 14 1 9 3 13 1 10 3 4 1 11 4 16 1 12 4 15 1 13 4 5 1 14 5 18 1 15 5 17 1 16 5 6 1 17 6 20 1 18 6 19 1 19 6 7 1 20 7 22 1 21 7 21 1 22 7 8 1 23 8 24 1 24 8 23 1 @SUBSTRUCTURE 1 C8 1 @COMMENT COMMENT Cyclooctane, "crown" conformation (D4d) @MOLECULE RA14B 24 24 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.7273 -1.3229 0.0051 C.3 1 C8 -0.3018 2 C2 -2.3158 -0.0384 -0.7131 C.3 1 C8 -0.3186 3 C3 -1.6263 1.0369 0.1256 C.3 1 C8 -0.3018 4 C4 -0.2516 0.6871 0.7131 C.3 1 C8 -0.3187 5 C5 0.7125 -0.0156 -0.2596 C.3 1 C8 -0.3158 6 C6 0.8271 -1.5363 -0.0945 C.3 1 C8 -0.3037 7 C7 -0.4030 -2.4065 -0.3818 C.3 1 C8 -0.3158 8 C8 -1.5984 -2.1997 0.5656 C.3 1 C8 -0.3187 9 H1 -3.4261 -1.0759 0.8158 H 1 C8 0.1518 10 H2 -3.2983 -1.9281 -0.7118 H 1 C8 0.1533 11 H3 -3.2228 0.4068 -1.1427 H 1 C8 0.1578 12 H4 -1.6831 -0.2897 -1.5718 H 1 C8 0.1559 13 H5 -2.2963 1.3456 0.9395 H 1 C8 0.1518 14 H6 -1.5028 1.9203 -0.5152 H 1 C8 0.1533 15 H7 -0.3644 0.0779 1.6153 H 1 C8 0.1584 16 H8 0.2018 1.6263 1.0533 H 1 C8 0.1604 17 H9 0.4486 0.2288 -1.2968 H 1 C8 0.1560 18 H10 1.7203 0.3912 -0.1107 H 1 C8 0.1597 19 H11 1.1546 -1.7416 0.9344 H 1 C8 0.1487 20 H12 1.6421 -1.8833 -0.7438 H 1 C8 0.1535 21 H13 -0.0716 -3.4495 -0.3069 H 1 C8 0.1597 22 H14 -0.7191 -2.2740 -1.4246 H 1 C8 0.1560 23 H15 -2.0383 -3.1750 0.8080 H 1 C8 0.1604 24 H16 -1.2404 -1.7997 1.5194 H 1 C8 0.1584 @BOND 1 1 10 1 2 1 9 1 3 1 8 1 4 1 2 1 5 2 12 1 6 2 11 1 7 2 3 1 8 3 14 1 9 3 13 1 10 3 4 1 11 4 16 1 12 4 15 1 13 4 5 1 14 5 18 1 15 5 17 1 16 5 6 1 17 6 20 1 18 6 19 1 19 6 7 1 20 7 22 1 21 7 21 1 22 7 8 1 23 8 24 1 24 8 23 1 @SUBSTRUCTURE 1 C8 1 @COMMENT COMMENT Cyclooctane, "Boat-chair" (Cs) @MOLECULE RA14C 24 24 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.7604 -1.4146 -0.1939 C.3 1 C8 -0.3021 2 C2 -2.5442 -0.0447 0.4606 C.3 1 C8 -0.3162 3 C3 -1.5642 0.9122 -0.2351 C.3 1 C8 -0.3123 4 C4 -0.0826 0.8461 0.1862 C.3 1 C8 -0.3123 5 C5 0.8014 -0.2140 -0.4883 C.3 1 C8 -0.3162 6 C6 0.8871 -1.5841 0.1950 C.3 1 C8 -0.3021 7 C7 -0.4486 -2.2313 0.5727 C.3 1 C8 -0.3214 8 C8 -1.4926 -2.1935 -0.5566 C.3 1 C8 -0.3214 9 H1 -3.3614 -1.2799 -1.1028 H 1 C8 0.1517 10 H2 -3.3725 -2.0201 0.4878 H 1 C8 0.1526 11 H3 -3.5270 0.4407 0.5123 H 1 C8 0.1593 12 H4 -2.2303 -0.1676 1.5043 H 1 C8 0.1551 13 H5 -1.9043 1.9330 -0.0209 H 1 C8 0.1586 14 H6 -1.6368 0.7995 -1.3260 H 1 C8 0.1531 15 H7 0.3527 1.8252 -0.0491 H 1 C8 0.1586 16 H8 -0.0199 0.7499 1.2792 H 1 C8 0.1531 17 H9 0.4762 -0.3284 -1.5295 H 1 C8 0.1551 18 H10 1.8258 0.1746 -0.5492 H 1 C8 0.1593 19 H11 1.4991 -1.4881 1.1015 H 1 C8 0.1517 20 H12 1.4382 -2.2592 -0.4732 H 1 C8 0.1526 21 H13 -0.8454 -1.7306 1.4615 H 1 C8 0.1596 22 H14 -0.2567 -3.2651 0.8830 H 1 C8 0.1619 23 H15 -1.7821 -3.2107 -0.8453 H 1 C8 0.1619 24 H16 -1.0509 -1.7514 -1.4553 H 1 C8 0.1596 @BOND 1 1 10 1 2 1 9 1 3 1 8 1 4 1 2 1 5 2 12 1 6 2 11 1 7 2 3 1 8 3 14 1 9 3 13 1 10 3 4 1 11 4 16 1 12 4 15 1 13 4 5 1 14 5 18 1 15 5 17 1 16 5 6 1 17 6 20 1 18 6 19 1 19 6 7 1 20 7 22 1 21 7 21 1 22 7 8 1 23 8 24 1 24 8 23 1 @SUBSTRUCTURE 1 C8 1 @COMMENT COMMENT Cyclooctane, "Twist-boat-chair" (C2) @MOLECULE RA14D 24 24 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.3393 -1.2701 -0.7426 C.3 1 C8 -0.3203 2 C2 -2.5164 0.1594 -0.1984 C.3 1 C8 -0.3036 3 C3 -1.4532 0.6966 0.7667 C.3 1 C8 -0.3203 4 C4 -0.0262 0.8822 0.2190 C.3 1 C8 -0.3036 5 C5 0.5067 -0.1656 -0.7652 C.3 1 C8 -0.3203 6 C6 0.6945 -1.6012 -0.2409 C.3 1 C8 -0.3036 7 C7 -0.3489 -2.1494 0.7395 C.3 1 C8 -0.3203 8 C8 -1.7868 -2.3289 0.2187 C.3 1 C8 -0.3036 9 H1 -3.3258 -1.6164 -1.0790 H 1 C8 0.1582 10 H2 -1.7207 -1.2658 -1.6430 H 1 C8 0.1585 11 H3 -2.6200 0.8466 -1.0493 H 1 C8 0.1525 12 H4 -3.4746 0.2022 0.3359 H 1 C8 0.1547 13 H5 -1.7979 1.6776 1.1202 H 1 C8 0.1582 14 H6 -1.4449 0.0639 1.6572 H 1 C8 0.1585 15 H7 0.0144 1.8487 -0.3002 H 1 C8 0.1547 16 H8 0.6649 0.9723 1.0684 H 1 C8 0.1525 17 H9 -0.1301 -0.1599 -1.6529 H 1 C8 0.1585 18 H10 1.4861 0.1846 -1.1175 H 1 C8 0.1582 19 H11 0.7808 -2.2787 -1.1014 H 1 C8 0.1525 20 H12 1.6634 -1.6500 0.2733 H 1 C8 0.1547 21 H13 0.0027 -3.1343 1.0747 H 1 C8 0.1582 22 H14 -0.3392 -1.5267 1.6370 H 1 C8 0.1585 23 H15 -1.8380 -3.2896 -0.3105 H 1 C8 0.1547 24 H16 -2.4605 -2.4287 1.0808 H 1 C8 0.1525 @BOND 1 1 10 1 2 1 9 1 3 1 8 1 4 1 2 1 5 2 12 1 6 2 11 1 7 2 3 1 8 3 14 1 9 3 13 1 10 3 4 1 11 4 16 1 12 4 15 1 13 4 5 1 14 5 18 1 15 5 17 1 16 5 6 1 17 6 20 1 18 6 19 1 19 6 7 1 20 7 22 1 21 7 21 1 22 7 8 1 23 8 24 1 24 8 23 1 @SUBSTRUCTURE 1 C8 1 @COMMENT COMMENT Cyclooctane (S4) @MOLECULE RA15A 15 15 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.0000 0.0000 0.0000 C.3 1 RA15 -0.3204 2 C2 0.0000 0.0000 1.5447 C.3 1 RA15 -0.1468 3 C3 1.3187 0.0000 2.2893 C.3 1 RA15 -0.4714 4 C4 -0.8368 -1.2969 1.4812 C.3 1 RA15 -0.3205 5 C5 -1.2543 -0.8963 0.0512 C.3 1 RA15 -0.3274 6 H6 0.8638 -0.5559 -0.3816 H 1 RA15 0.1571 7 H7 -0.0598 0.9598 -0.5220 H 1 RA15 0.1607 8 H8 -0.6380 0.8187 1.9011 H 1 RA15 0.1603 9 H9 1.8599 0.9398 2.1388 H 1 RA15 0.1577 10 H10 1.1675 -0.1338 3.3654 H 1 RA15 0.1577 11 H11 1.9558 -0.8166 1.9342 H 1 RA15 0.1515 12 H12 -1.6164 -1.4524 2.2329 H 1 RA15 0.1607 13 H13 -0.1805 -2.1743 1.4668 H 1 RA15 0.1571 14 H14 -1.3599 -1.6849 -0.6989 H 1 RA15 0.1619 15 H15 -2.1687 -0.2957 0.0605 H 1 RA15 0.1617 @BOND 1 1 2 1 2 1 5 1 3 1 6 1 4 1 7 1 5 2 3 1 6 2 4 1 7 2 8 1 8 3 9 1 9 3 10 1 10 3 11 1 11 4 5 1 12 4 12 1 13 4 13 1 14 5 14 1 15 5 15 1 @SUBSTRUCTURE 1 RA15 1 @COMMENT COMMENT METHYLCYCLOBUTANE - EQUATORIAL @MOLECULE RA15B 15 15 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.0000 0.0000 0.0000 C.3 1 RA15 -0.3221 2 C2 0.0000 0.0000 1.5479 C.3 1 RA15 -0.1586 3 C3 1.3957 0.0000 2.1492 C.3 1 RA15 -0.4733 4 C4 -0.6427 1.4073 1.4915 C.3 1 RA15 -0.3221 5 C5 -0.1458 1.5371 0.0353 C.3 1 RA15 -0.3287 6 H6 -0.8985 -0.4776 -0.4028 H 1 RA15 0.1635 7 H7 0.8760 -0.4236 -0.5022 H 1 RA15 0.1591 8 H8 -0.6061 -0.7799 2.0225 H 1 RA15 0.1602 9 H9 1.3584 0.1937 3.2259 H 1 RA15 0.1586 10 H10 1.8889 -0.9649 1.9942 H 1 RA15 0.1586 11 H11 2.0213 0.7730 1.6915 H 1 RA15 0.1551 12 H12 -0.2979 2.1467 2.2218 H 1 RA15 0.1591 13 H13 -1.7349 1.3535 1.5379 H 1 RA15 0.1635 14 H14 -0.8172 2.0016 -0.6920 H 1 RA15 0.1628 15 H15 0.8230 2.0404 -0.0218 H 1 RA15 0.1641 @BOND 1 1 2 1 2 1 5 1 3 1 6 1 4 1 7 1 5 2 3 1 6 2 4 1 7 2 8 1 8 3 9 1 9 3 10 1 10 3 11 1 11 4 5 1 12 4 12 1 13 4 13 1 14 5 14 1 15 5 15 1 @SUBSTRUCTURE 1 RA15 1 @COMMENT COMMENT METHYLCYCLOBUTANE - AXIAL @MOLECULE RA15J 15 15 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.0000 0.0000 0.0000 C.3 1 RA15 -0.3322 2 C2 0.0000 0.0000 1.5506 C.3 1 RA15 -0.1475 3 C3 1.3681 0.0000 2.2061 C.3 1 RA15 -0.4701 4 C4 -0.7396 -1.3628 1.5438 C.3 1 RA15 -0.3322 5 C5 -0.7381 -1.3600 -0.0037 C.3 1 RA15 -0.3291 6 H6 1.0014 -0.0233 -0.4420 H 1 RA15 0.1622 7 H7 -0.5511 0.8244 -0.4611 H 1 RA15 0.1646 8 H8 -0.6084 0.8079 1.9722 H 1 RA15 0.1633 9 H9 1.8892 0.9478 2.0363 H 1 RA15 0.1571 10 H10 1.2900 -0.1565 3.2868 H 1 RA15 0.1571 11 H11 1.9883 -0.8031 1.7940 H 1 RA15 0.1507 12 H12 -1.7319 -1.3512 2.0034 H 1 RA15 0.1646 13 H13 -0.1681 -2.1782 1.9990 H 1 RA15 0.1622 14 H14 -0.1829 -2.1818 -0.4631 H 1 RA15 0.1646 15 H15 -1.7324 -1.3339 -0.4570 H 1 RA15 0.1649 @BOND 1 1 2 1 2 1 5 1 3 1 6 1 4 1 7 1 5 2 3 1 6 2 4 1 7 2 8 1 8 3 9 1 9 3 10 1 10 3 11 1 11 4 5 1 12 4 12 1 13 4 13 1 14 5 14 1 15 5 15 1 @SUBSTRUCTURE 1 RA15 1 @COMMENT COMMENT METHYLCYCLOBUTANE - RING PLANAR @MOLECULE RA16A 27 27 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.3695 -2.4703 -0.2790 C.3 1 C9_D -0.3059 2 C2 -1.5225 -1.5289 -0.6576 C.3 1 C9_D -0.3174 3 C3 -2.0241 -0.5607 0.4419 C.3 1 C9_D -0.3174 4 C4 -1.9310 0.9418 0.1377 C.3 1 C9_D -0.3059 5 C5 -0.5746 1.6097 0.3886 C.3 1 C9_D -0.3157 6 C6 0.5644 1.2305 -0.5806 C.3 1 C9_D -0.3167 7 C7 1.7459 0.5399 0.1021 C.3 1 C9_D -0.3115 8 C8 1.4167 -0.8309 0.6947 C.3 1 C9_D -0.3167 9 C9 1.0463 -1.8898 -0.3645 C.3 1 C9_D -0.3157 10 H1 -0.5420 -2.8685 0.7303 H 1 C9_D 0.1513 11 H2 -0.4088 -3.3356 -0.9537 H 1 C9_D 0.1531 12 H3 -2.3672 -2.1588 -0.9610 H 1 C9_D 0.1610 13 H4 -1.2447 -0.9707 -1.5595 H 1 C9_D 0.1570 14 H5 -3.0801 -0.7868 0.6319 H 1 C9_D 0.1610 15 H6 -1.5138 -0.7640 1.3908 H 1 C9_D 0.1570 16 H7 -2.2418 1.1223 -0.9005 H 1 C9_D 0.1513 17 H8 -2.6695 1.4567 0.7660 H 1 C9_D 0.1531 18 H9 -0.2703 1.3949 1.4218 H 1 C9_D 0.1553 19 H10 -0.7275 2.6950 0.3497 H 1 C9_D 0.1595 20 H11 0.1830 0.5939 -1.3851 H 1 C9_D 0.1610 21 H12 0.9364 2.1352 -1.0760 H 1 C9_D 0.1609 22 H13 2.5658 0.4215 -0.6189 H 1 C9_D 0.1523 23 H14 2.1256 1.1985 0.8948 H 1 C9_D 0.1523 24 H15 0.6109 -0.7290 1.4283 H 1 C9_D 0.1610 25 H16 2.2878 -1.1758 1.2643 H 1 C9_D 0.1609 26 H17 1.1883 -1.4741 -1.3711 H 1 C9_D 0.1553 27 H18 1.7521 -2.7261 -0.2926 H 1 C9_D 0.1595 @BOND 1 1 2 1 2 1 9 1 3 1 10 1 4 1 11 1 5 2 3 1 6 2 12 1 7 2 13 1 8 3 4 1 9 3 14 1 10 3 15 1 11 4 5 1 12 4 16 1 13 4 17 1 14 5 6 1 15 5 18 1 16 5 19 1 17 6 7 1 18 6 20 1 19 6 21 1 20 7 8 1 21 7 22 1 22 7 23 1 23 8 9 1 24 8 24 1 25 8 25 1 26 9 26 1 27 9 27 1 @SUBSTRUCTURE 1 C9_D 1 @COMMENT COMMENT Cyclononane, [144] (C2) @MOLECULE RA16B 27 27 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.4037 -2.5011 -0.0923 C.3 1 C9_D -0.3063 2 C2 -1.5123 -1.5922 0.4562 C.3 1 C9_D -0.3191 3 C3 -2.0059 -0.5184 -0.5332 C.3 1 C9_D -0.3191 4 C4 -1.9797 0.9140 0.0175 C.3 1 C9_D -0.3063 5 C5 -0.6174 1.4034 0.5282 C.3 1 C9_D -0.3191 6 C6 0.5191 1.3264 -0.5101 C.3 1 C9_D -0.3191 7 C7 1.7672 0.5717 -0.0320 C.3 1 C9_D -0.3063 8 C8 1.5300 -0.8684 0.4434 C.3 1 C9_D -0.3191 9 C9 0.8541 -1.7816 -0.5982 C.3 1 C9_D -0.3191 10 H1 -0.1139 -3.2108 0.6942 H 1 C9_D 0.1521 11 H2 -0.8140 -3.1045 -0.9133 H 1 C9_D 0.1521 12 H3 -2.3512 -2.2290 0.7612 H 1 C9_D 0.1618 13 H4 -1.1643 -1.1172 1.3792 H 1 C9_D 0.1583 14 H5 -1.4159 -0.5607 -1.4544 H 1 C9_D 0.1583 15 H6 -3.0339 -0.7430 -0.8416 H 1 C9_D 0.1618 16 H7 -2.3291 1.5962 -0.7692 H 1 C9_D 0.1521 17 H8 -2.7074 0.9923 0.8363 H 1 C9_D 0.1521 18 H9 -0.7370 2.4381 0.8709 H 1 C9_D 0.1618 19 H10 -0.3439 0.8360 1.4235 H 1 C9_D 0.1583 20 H11 0.1512 0.8655 -1.4324 H 1 C9_D 0.1583 21 H12 0.8264 2.3385 -0.7991 H 1 C9_D 0.1618 22 H13 2.5010 0.5588 -0.8491 H 1 C9_D 0.1521 23 H14 2.2311 1.1371 0.7873 H 1 C9_D 0.1521 24 H15 2.4986 -1.2918 0.7348 H 1 C9_D 0.1618 25 H16 0.9378 -0.8505 1.3639 H 1 C9_D 0.1583 26 H17 0.6027 -1.2040 -1.4935 H 1 C9_D 0.1583 27 H18 1.5648 -2.5436 -0.9399 H 1 C9_D 0.1618 @BOND 1 1 2 1 2 1 9 1 3 1 10 1 4 1 11 1 5 2 3 1 6 2 12 1 7 2 13 1 8 3 4 1 9 3 14 1 10 3 15 1 11 4 5 1 12 4 16 1 13 4 17 1 14 5 6 1 15 5 18 1 16 5 19 1 17 6 7 1 18 6 20 1 19 6 21 1 20 7 8 1 21 7 22 1 22 7 23 1 23 8 9 1 24 8 24 1 25 8 25 1 26 9 26 1 27 9 27 1 @SUBSTRUCTURE 1 C9_D 1 @COMMENT COMMENT Cyclononane, [333] (D3) @MOLECULE RA16C 27 27 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.4568 -2.0913 0.6795 C.3 1 C9_D -0.3138 2 C2 -1.7645 -1.7169 -0.0317 C.3 1 C9_D -0.3037 3 C3 -1.8403 -0.3867 -0.7842 C.3 1 C9_D -0.3141 4 C4 -1.8235 0.8874 0.0653 C.3 1 C9_D -0.3023 5 C5 -0.5517 1.2273 0.8478 C.3 1 C9_D -0.3141 6 C6 0.6902 1.5766 0.0251 C.3 1 C9_D -0.3037 7 C7 1.3716 0.4703 -0.7922 C.3 1 C9_D -0.3138 8 C8 1.7447 -0.8127 -0.0258 C.3 1 C9_D -0.3150 9 C9 0.8237 -2.0393 -0.1750 C.3 1 C9_D -0.3150 10 H1 -0.5889 -3.1209 1.0360 H 1 C9_D 0.1587 11 H2 -0.3179 -1.4946 1.5855 H 1 C9_D 0.1586 12 H3 -1.9798 -2.5138 -0.7566 H 1 C9_D 0.1525 13 H4 -2.5817 -1.7520 0.7024 H 1 C9_D 0.1509 14 H5 -2.7879 -0.3881 -1.3397 H 1 C9_D 0.1563 15 H6 -1.0596 -0.3503 -1.5474 H 1 C9_D 0.1567 16 H7 -2.6576 0.8273 0.7786 H 1 C9_D 0.1514 17 H8 -2.0522 1.7387 -0.5914 H 1 C9_D 0.1514 18 H9 -0.3122 0.4315 1.5566 H 1 C9_D 0.1567 19 H10 -0.7820 2.1056 1.4661 H 1 C9_D 0.1563 20 H11 0.4410 2.4056 -0.6522 H 1 C9_D 0.1509 21 H12 1.4407 1.9752 0.7214 H 1 C9_D 0.1525 22 H13 2.2942 0.9115 -1.1908 H 1 C9_D 0.1587 23 H14 0.7785 0.2117 -1.6739 H 1 C9_D 0.1586 24 H15 1.8716 -0.5869 1.0423 H 1 C9_D 0.1543 25 H16 2.7351 -1.1277 -0.3767 H 1 C9_D 0.1584 26 H17 1.4307 -2.9134 0.0908 H 1 C9_D 0.1584 27 H18 0.5707 -2.1713 -1.2363 H 1 C9_D 0.1543 @BOND 1 1 2 1 2 1 9 1 3 1 10 1 4 1 11 1 5 2 3 1 6 2 12 1 7 2 13 1 8 3 4 1 9 3 14 1 10 3 15 1 11 4 5 1 12 4 16 1 13 4 17 1 14 5 6 1 15 5 18 1 16 5 19 1 17 6 7 1 18 6 20 1 19 6 21 1 20 7 8 1 21 7 22 1 22 7 23 1 23 8 9 1 24 8 24 1 25 8 25 1 26 9 26 1 27 9 27 1 @SUBSTRUCTURE 1 C9_D 1 @COMMENT COMMENT Cyclononane, [225] (C2) @MOLECULE RA16D 27 27 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.4855 -2.4144 -0.1769 C.3 1 C9_D -0.3206 2 C2 -1.7364 -1.9072 0.5666 C.3 1 C9_D -0.3009 3 C3 -1.8329 -0.3907 0.7728 C.3 1 C9_D -0.3226 4 C4 -1.5987 0.4536 -0.4917 C.3 1 C9_D -0.3174 5 C5 -0.6882 1.6746 -0.2751 C.3 1 C9_D -0.3055 6 C6 0.6745 1.4322 0.3883 C.3 1 C9_D -0.3164 7 C7 1.7350 0.6600 -0.4051 C.3 1 C9_D -0.2999 8 C8 1.3784 -0.7529 -0.8844 C.3 1 C9_D -0.3189 9 C9 0.8510 -1.7321 0.1930 C.3 1 C9_D -0.3253 10 H1 -0.4164 -3.4931 0.0086 H 1 C9_D 0.1603 11 H2 -0.6403 -2.3199 -1.2579 H 1 C9_D 0.1563 12 H3 -2.6218 -2.2632 0.0237 H 1 C9_D 0.1524 13 H4 -1.7783 -2.3824 1.5553 H 1 C9_D 0.1521 14 H5 -1.1170 -0.1062 1.5481 H 1 C9_D 0.1578 15 H6 -2.8179 -0.1615 1.1973 H 1 C9_D 0.1609 16 H7 -1.1898 -0.1714 -1.2865 H 1 C9_D 0.1617 17 H8 -2.5600 0.8154 -0.8771 H 1 C9_D 0.1605 18 H9 -0.5303 2.1743 -1.2408 H 1 C9_D 0.1520 19 H10 -1.2312 2.3951 0.3516 H 1 C9_D 0.1533 20 H11 1.1028 2.4168 0.6178 H 1 C9_D 0.1581 21 H12 0.5313 0.9556 1.3635 H 1 C9_D 0.1546 22 H13 2.6347 0.6027 0.2226 H 1 C9_D 0.1521 23 H14 2.0198 1.2539 -1.2843 H 1 C9_D 0.1509 24 H15 0.6553 -0.6776 -1.7006 H 1 C9_D 0.1577 25 H16 2.2793 -1.1775 -1.3447 H 1 C9_D 0.1603 26 H17 0.7493 -1.2193 1.1553 H 1 C9_D 0.1620 27 H18 1.6088 -2.5052 0.3599 H 1 C9_D 0.1647 @BOND 1 1 2 1 2 1 9 1 3 1 10 1 4 1 11 1 5 2 3 1 6 2 12 1 7 2 13 1 8 3 4 1 9 3 14 1 10 3 15 1 11 4 5 1 12 4 16 1 13 4 17 1 14 5 6 1 15 5 18 1 16 5 19 1 17 6 7 1 18 6 20 1 19 6 21 1 20 7 8 1 21 7 22 1 22 7 23 1 23 8 9 1 24 8 24 1 25 8 25 1 26 9 26 1 27 9 27 1 @SUBSTRUCTURE 1 C9_D 1 @COMMENT COMMENT Cyclononane, [234] (C1) @MOLECULE RA16E 27 27 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.4981 -1.5296 -0.5222 C.3 1 C9_D -0.3160 2 C2 -0.5145 -1.4442 0.6267 C.3 1 C9_D -0.3185 3 C3 -1.9399 -1.1083 0.2044 C.3 1 C9_D -0.3020 4 C4 -2.0803 0.2443 -0.5020 C.3 1 C9_D -0.3121 5 C5 -1.3931 1.4366 0.1927 C.3 1 C9_D -0.3216 6 C6 0.0301 1.7958 -0.3004 C.3 1 C9_D -0.3201 7 C7 1.2574 1.3443 0.5343 C.3 1 C9_D -0.3215 8 C8 2.2215 0.3606 -0.1551 C.3 1 C9_D -0.3052 9 C9 1.9101 -1.1390 -0.0735 C.3 1 C9_D -0.3071 10 H1 0.4975 -2.5515 -0.9208 H 1 C9_D 0.1596 11 H2 0.1976 -0.8862 -1.3561 H 1 C9_D 0.1588 12 H3 -0.5081 -2.3951 1.1751 H 1 C9_D 0.1585 13 H4 -0.1880 -0.6922 1.3490 H 1 C9_D 0.1592 14 H5 -2.3357 -1.8969 -0.4497 H 1 C9_D 0.1519 15 H6 -2.5761 -1.1039 1.0995 H 1 C9_D 0.1520 16 H7 -1.7076 0.1741 -1.5310 H 1 C9_D 0.1544 17 H8 -3.1529 0.4560 -0.5952 H 1 C9_D 0.1586 18 H9 -2.0242 2.3164 0.0218 H 1 C9_D 0.1608 19 H10 -1.3897 1.2888 1.2810 H 1 C9_D 0.1576 20 H11 0.1426 1.4428 -1.3328 H 1 C9_D 0.1576 21 H12 0.0766 2.8885 -0.3700 H 1 C9_D 0.1613 22 H13 1.8421 2.2418 0.7673 H 1 C9_D 0.1618 23 H14 0.9443 0.9508 1.5079 H 1 C9_D 0.1596 24 H15 2.2989 0.6467 -1.2130 H 1 C9_D 0.1509 25 H16 3.2245 0.5077 0.2662 H 1 C9_D 0.1547 26 H17 2.0649 -1.4885 0.9564 H 1 C9_D 0.1513 27 H18 2.6571 -1.6617 -0.6844 H 1 C9_D 0.1556 @BOND 1 1 2 1 2 1 9 1 3 1 10 1 4 1 11 1 5 2 3 1 6 2 12 1 7 2 13 1 8 3 4 1 9 3 14 1 10 3 15 1 11 4 5 1 12 4 16 1 13 4 17 1 14 5 6 1 15 5 18 1 16 5 19 1 17 6 7 1 18 6 20 1 19 6 21 1 20 7 8 1 21 7 22 1 22 7 23 1 23 8 9 1 24 8 24 1 25 8 25 1 26 9 26 1 27 9 27 1 @SUBSTRUCTURE 1 C9_D 1 @COMMENT COMMENT Cyclononane, (C1) (A) @MOLECULE RE03A 12 11 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.0000 0.0000 0.0000 C.2 1 C1BU -0.4054 2 C2 0.0000 0.0000 1.3374 C.2 1 C1BU -0.1288 3 C3 1.2120 0.0000 2.2249 C.3 1 C1BU -0.3272 4 C4 2.5486 0.0012 1.4953 C.3 1 C1BU -0.4892 5 H5 -0.9293 -0.0001 -0.5596 H 1 C1BU 0.1743 6 H6 0.9148 0.0000 -0.5824 H 1 C1BU 0.1752 7 H7 -0.9590 0.0000 1.8556 H 1 C1BU 0.1751 8 H8 1.1574 -0.8729 2.8887 H 1 C1BU 0.1669 9 H9 1.1564 0.8718 2.8901 H 1 C1BU 0.1669 10 H10 2.6511 -0.8826 0.8604 H 1 C1BU 0.1643 11 H11 2.6505 0.8864 0.8622 H 1 C1BU 0.1643 12 H12 3.3759 0.0008 2.2096 H 1 C1BU 0.1636 @BOND 1 1 2 2 2 2 3 1 3 3 4 1 4 5 1 1 5 6 1 1 6 7 2 1 7 8 3 1 8 9 3 1 9 10 4 1 10 11 4 1 11 12 4 1 @SUBSTRUCTURE 1 C1BU 1 @COMMENT COMMENT CIS-1-BUTENE @MOLECULE RE03B 12 11 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.0000 0.0000 0.0000 C.2 1 C1BU -0.4013 2 C2 0.0000 0.0000 1.3371 C.2 1 C1BU -0.1179 3 C3 1.2325 0.0000 2.1895 C.3 1 C1BU -0.3404 4 C4 1.3322 -1.2602 3.0511 C.3 1 C1BU -0.4775 5 H5 -0.9214 -0.0152 -0.5727 H 1 C1BU 0.1739 6 H6 0.9270 0.0184 -0.5664 H 1 C1BU 0.1695 7 H7 -0.9524 -0.0218 1.8678 H 1 C1BU 0.1761 8 H8 1.2284 0.8827 2.8413 H 1 C1BU 0.1658 9 H9 2.1170 0.0851 1.5483 H 1 C1BU 0.1670 10 H10 0.4612 -1.3552 3.7061 H 1 C1BU 0.1567 11 H11 1.3774 -2.1523 2.4211 H 1 C1BU 0.1663 12 H12 2.2260 -1.2389 3.6809 H 1 C1BU 0.1618 @BOND 1 1 2 2 2 2 3 1 3 3 4 1 4 5 1 1 5 6 1 1 6 7 2 1 7 8 3 1 8 9 3 1 9 10 4 1 10 11 4 1 11 12 4 1 @SUBSTRUCTURE 1 C1BU 1 @COMMENT COMMENT SKEW-1-BUTENE @MOLECULE RE04A 15 14 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.0000 0.0000 0.0000 C.2 1 RE04 -0.4022 2 C2 0.0000 0.0000 1.3372 C.2 1 RE04 -0.1176 3 C3 1.2322 0.0000 2.1887 C.3 1 RE04 -0.3404 4 C4 1.3489 -1.2639 3.0441 C.3 1 RE04 -0.3029 5 H5 -0.9214 -0.0166 -0.5724 H 1 RE04 0.1737 6 H6 0.9268 0.0205 -0.5665 H 1 RE04 0.1695 7 H7 -0.9527 -0.0228 1.8673 H 1 RE04 0.1768 8 H8 1.2258 0.8762 2.8515 H 1 RE04 0.1631 9 H9 2.1194 0.0940 1.5502 H 1 RE04 0.1651 10 H10 0.4476 -1.3672 3.6604 H 1 RE04 0.1535 11 H11 1.3732 -2.1369 2.3823 H 1 RE04 0.1637 12 C5 2.5842 -1.2520 3.9375 C.3 1 RE04 -0.4784 13 H1 2.6518 -2.1633 4.5380 H 1 RE04 0.1630 14 H2 3.4970 -1.1759 3.3392 H 1 RE04 0.1569 15 H3 2.5618 -0.3990 4.6223 H 1 RE04 0.1561 @BOND 1 1 6 1 2 1 5 1 3 1 2 2 4 2 7 1 5 2 3 1 6 3 9 1 7 3 8 1 8 3 4 1 9 4 12 1 10 4 11 1 11 4 10 1 12 12 15 1 13 12 14 1 14 12 13 1 @SUBSTRUCTURE 1 RE04 1 @COMMENT COMMENT 1-PENTENE, C-C-C-C ANTI @MOLECULE RE04B 15 14 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.0000 0.0000 0.0000 C.2 1 RE04 -0.3997 2 C2 0.0000 0.0000 1.3377 C.2 1 RE04 -0.1242 3 C3 1.2409 0.0000 2.1787 C.3 1 RE04 -0.3448 4 C4 1.4573 -1.3151 2.9380 C.3 1 RE04 -0.2985 5 H5 -0.9213 -0.0157 -0.5728 H 1 RE04 0.1735 6 H6 0.9268 0.0185 -0.5669 H 1 RE04 0.1693 7 H7 -0.9545 -0.0109 1.8621 H 1 RE04 0.1803 8 H8 1.1950 0.8229 2.9050 H 1 RE04 0.1619 9 H9 2.1078 0.1936 1.5357 H 1 RE04 0.1687 10 H10 1.5356 -2.1316 2.2111 H 1 RE04 0.1617 11 H11 2.4208 -1.2644 3.4589 H 1 RE04 0.1571 12 C5 0.3556 -1.6262 3.9455 C.3 1 RE04 -0.4845 13 H1 0.5836 -2.5365 4.5070 H 1 RE04 0.1633 14 H2 0.2435 -0.8090 4.6651 H 1 RE04 0.1546 15 H3 -0.6081 -1.7757 3.4525 H 1 RE04 0.1613 @BOND 1 1 6 1 2 1 5 1 3 1 2 2 4 2 7 1 5 2 3 1 6 3 9 1 7 3 8 1 8 3 4 1 9 4 12 1 10 4 11 1 11 4 10 1 12 12 15 1 13 12 14 1 14 12 13 1 @SUBSTRUCTURE 1 RE04 1 @COMMENT COMMENT 1-PENTENE, C-C-C-C GAUCHE @MOLECULE RE05A 15 14 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.0000 0.0000 0.0000 C.2 1 RE05 -0.4421 2 C2 0.0000 0.0000 1.3399 C.2 1 RE05 0.1149 3 C3 1.2846 0.0000 2.1261 C.3 1 RE05 -0.3413 4 C4 1.4962 1.2840 2.9317 C.3 1 RE05 -0.4822 5 C5 -1.2790 0.0076 2.1306 C.3 1 RE05 -0.5132 6 H1 0.9250 -0.0081 -0.5686 H 1 RE05 0.1678 7 H2 -0.9232 0.0056 -0.5717 H 1 RE05 0.1673 8 H3 1.2892 -0.8585 2.8108 H 1 RE05 0.1610 9 H4 2.1262 -0.1404 1.4392 H 1 RE05 0.1690 10 H5 2.4601 1.2635 3.4479 H 1 RE05 0.1632 11 H6 1.4814 2.1552 2.2712 H 1 RE05 0.1662 12 H7 0.7186 1.4180 3.6875 H 1 RE05 0.1595 13 H8 -2.1498 -0.0688 1.4749 H 1 RE05 0.1734 14 H9 -1.3041 -0.8318 2.8346 H 1 RE05 0.1652 15 H10 -1.3810 0.9236 2.7212 H 1 RE05 0.1714 @BOND 1 1 7 1 2 1 6 1 3 1 2 2 4 2 5 1 5 2 3 1 6 3 9 1 7 3 8 1 8 3 4 1 9 4 12 1 10 4 11 1 11 4 10 1 12 5 15 1 13 5 14 1 14 5 13 1 @SUBSTRUCTURE 1 RE05 1 @COMMENT COMMENT 2-METHYL-1-BUTENE, C=C-C-C SKEW @MOLECULE RE05B 15 14 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.0000 0.0000 0.0000 C.2 1 RE05 -0.4469 2 C2 0.0000 0.0000 1.3397 C.2 1 RE05 0.1041 3 C3 1.2548 0.0000 2.1755 C.3 1 RE05 -0.3261 4 C4 2.5707 -0.0007 1.4097 C.3 1 RE05 -0.4891 5 C5 -1.2822 -0.0004 2.1254 C.3 1 RE05 -0.5103 6 H1 0.9133 0.0001 -0.5836 H 1 RE05 0.1748 7 H2 -0.9304 0.0001 -0.5597 H 1 RE05 0.1682 8 H3 1.2208 0.8723 2.8430 H 1 RE05 0.1641 9 H4 1.2204 -0.8719 2.8435 H 1 RE05 0.1640 10 H5 3.4159 0.0004 2.1031 H 1 RE05 0.1632 11 H6 2.6576 -0.8864 0.7753 H 1 RE05 0.1649 12 H7 2.6573 0.8832 0.7728 H 1 RE05 0.1648 13 H8 -2.1557 -0.0006 1.4686 H 1 RE05 0.1726 14 H9 -1.3411 -0.8806 2.7753 H 1 RE05 0.1659 15 H10 -1.3416 0.8800 2.7752 H 1 RE05 0.1659 @BOND 1 1 7 1 2 1 6 1 3 1 2 2 4 2 5 1 5 2 3 1 6 3 9 1 7 3 8 1 8 3 4 1 9 4 12 1 10 4 11 1 11 4 10 1 12 5 15 1 13 5 14 1 14 5 13 1 @SUBSTRUCTURE 1 RE05 1 @COMMENT COMMENT 2-METHYL-1-BUTENE, C=C-C-C CIS @MOLECULE RE07A 13 12 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.0000 0.0000 0.0000 C.2 1 RE07 -0.3959 2 C2 0.0000 0.0000 1.3368 C.2 1 RE07 -0.1189 3 C3 1.2397 0.0000 2.1859 C.3 1 RE07 -0.3803 4 C4 1.2989 1.2088 3.0766 C.2 1 RE07 -0.1190 5 C5 2.2767 2.1198 3.0490 C.2 1 RE07 -0.3958 6 H6 -0.9228 0.0049 -0.5703 H 1 RE07 0.1759 7 H7 0.9262 -0.0040 -0.5675 H 1 RE07 0.1710 8 H8 -0.9507 0.0087 1.8700 H 1 RE07 0.1787 9 H9 2.1282 -0.0324 1.5448 H 1 RE07 0.1795 10 H10 1.2556 -0.9081 2.8055 H 1 RE07 0.1790 11 H11 0.4737 1.3332 3.7778 H 1 RE07 0.1787 12 H12 2.2731 2.9805 3.7093 H 1 RE07 0.1759 13 H13 3.1136 2.0335 2.3619 H 1 RE07 0.1710 @BOND 1 1 2 2 2 1 6 1 3 1 7 1 4 2 3 1 5 2 8 1 6 3 4 1 7 3 9 1 8 3 10 1 9 4 5 2 10 4 11 1 11 5 12 1 12 5 13 1 @SUBSTRUCTURE 1 RE07 1 @COMMENT COMMENT 1,4-PENTADIENE, C=C-C-C SK+,SK- @MOLECULE RE07B 13 12 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.0000 0.0000 0.0000 C.2 1 RE07 -0.3996 2 C2 0.0000 0.0000 1.3371 C.2 1 RE07 -0.1212 3 C3 1.2390 0.0000 2.1875 C.3 1 RE07 -0.3866 4 C4 1.3319 -1.2570 3.0058 C.2 1 RE07 -0.1212 5 C5 1.2983 -1.2941 4.3420 C.2 1 RE07 -0.3996 6 H6 -0.9223 -0.0156 -0.5710 H 1 RE07 0.1769 7 H7 0.9263 0.0190 -0.5674 H 1 RE07 0.1711 8 H8 -0.9472 -0.0251 1.8751 H 1 RE07 0.1869 9 H9 1.2357 0.8674 2.8601 H 1 RE07 0.1791 10 H10 2.1198 0.0951 1.5396 H 1 RE07 0.1791 11 H11 1.4078 -2.1872 2.4435 H 1 RE07 0.1869 12 H12 1.3533 -2.2295 4.8887 H 1 RE07 0.1769 13 H13 1.2178 -0.3861 4.9329 H 1 RE07 0.1711 @BOND 1 1 7 1 2 1 6 1 3 1 2 2 4 2 8 1 5 2 3 1 6 3 10 1 7 3 9 1 8 3 4 1 9 4 11 1 10 4 5 2 11 5 13 1 12 5 12 1 @SUBSTRUCTURE 1 RE07 1 @COMMENT COMMENT 1,4-PENTADIENE, C=C-C-C SK-,SK- @MOLECULE RE08A 12 11 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.0000 0.0000 0.0000 C.3 1 T2BU -0.5075 2 C2 0.0000 0.0000 1.4976 C.2 1 T2BU -0.1626 3 C3 1.1006 0.0000 2.2593 C.2 1 T2BU -0.1626 4 C4 1.1006 -0.0001 3.7569 C.3 1 T2BU -0.5075 5 H5 -0.5164 0.8803 -0.3971 H 1 T2BU 0.1666 6 H6 1.0208 0.0000 -0.3914 H 1 T2BU 0.1681 7 H7 -0.5164 -0.8803 -0.3971 H 1 T2BU 0.1666 8 H8 -0.9753 0.0003 1.9857 H 1 T2BU 0.1688 9 H9 2.0758 -0.0003 1.7711 H 1 T2BU 0.1688 10 H10 1.6164 0.8805 4.1540 H 1 T2BU 0.1666 11 H11 0.0798 -0.0007 4.1483 H 1 T2BU 0.1681 12 H12 1.6175 -0.8801 4.1539 H 1 T2BU 0.1666 @BOND 1 1 2 1 2 2 3 2 3 3 4 1 4 5 1 1 5 6 1 1 6 7 1 1 7 8 2 1 8 9 3 1 9 10 4 1 10 11 4 1 11 12 4 1 @SUBSTRUCTURE 1 T2BU 1 @COMMENT COMMENT TRANS-2-BUTENE @MOLECULE RE08B 12 11 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.0000 0.0000 0.0000 C.3 1 T2BU -0.5130 2 C2 0.0000 0.0000 1.4987 C.2 1 T2BU -0.1661 3 C3 1.0621 0.0000 2.3184 C.2 1 T2BU -0.1661 4 C4 2.5119 -0.0001 1.9385 C.3 1 T2BU -0.5130 5 H5 -0.5262 0.8793 -0.3864 H 1 T2BU 0.1690 6 H6 1.0067 0.0011 -0.4201 H 1 T2BU 0.1698 7 H7 -0.5243 -0.8804 -0.3864 H 1 T2BU 0.1690 8 H8 -0.9865 -0.0001 1.9608 H 1 T2BU 0.1712 9 H9 0.8652 -0.0002 3.3898 H 1 T2BU 0.1712 10 H10 3.0182 -0.8813 2.3466 H 1 T2BU 0.1690 11 H11 2.6631 0.0024 0.8582 H 1 T2BU 0.1698 12 H12 3.0194 0.8784 2.3508 H 1 T2BU 0.1690 @BOND 1 1 2 1 2 2 3 2 3 3 4 1 4 5 1 1 5 6 1 1 6 7 1 1 7 8 2 1 8 9 3 1 9 10 4 1 10 11 4 1 11 12 4 1 @SUBSTRUCTURE 1 T2BU 1 @COMMENT COMMENT CIS-2-BUTENE @MOLECULE RE10A 15 14 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.0000 0.0000 0.0000 C.3 1 RE10 -0.5077 2 C2 0.0000 0.0000 1.4975 C.2 1 RE10 -0.1658 3 C3 1.1000 0.0000 2.2611 C.2 1 RE10 -0.1598 4 C4 1.1014 0.0233 3.7591 C.3 1 RE10 -0.3374 5 C5 1.7511 1.2926 4.3129 C.3 1 RE10 -0.4748 6 H6 -0.5196 0.8787 -0.3968 H 1 RE10 0.1665 7 H7 1.0208 0.0034 -0.3913 H 1 RE10 0.1683 8 H8 -0.5138 -0.8819 -0.3971 H 1 RE10 0.1667 9 H9 -0.9755 -0.0028 1.9857 H 1 RE10 0.1694 10 H10 2.0783 0.0061 1.7759 H 1 RE10 0.1685 11 H11 1.6404 -0.8527 4.1421 H 1 RE10 0.1627 12 H12 0.0714 -0.0575 4.1248 H 1 RE10 0.1647 13 H13 2.7836 1.3864 3.9638 H 1 RE10 0.1555 14 H14 1.2033 2.1784 3.9812 H 1 RE10 0.1636 15 H15 1.7649 1.2865 5.4066 H 1 RE10 0.1594 @BOND 1 1 2 1 2 2 3 2 3 3 4 1 4 4 5 1 5 6 1 1 6 7 1 1 7 8 1 1 8 9 2 1 9 10 3 1 10 11 4 1 11 12 4 1 12 13 5 1 13 14 5 1 14 15 5 1 @SUBSTRUCTURE 1 RE10 1 @COMMENT COMMENT TRANS-2-PENTENE @MOLECULE RE10B 15 14 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.0000 0.0000 0.0000 C.3 1 RE10 -0.5132 2 C2 0.0000 0.0000 1.4992 C.2 1 RE10 -0.1683 3 C3 1.0631 0.0000 2.3183 C.2 1 RE10 -0.1650 4 C4 2.5141 -0.0261 1.9410 C.3 1 RE10 -0.3426 5 C5 3.1907 -1.3213 2.3963 C.3 1 RE10 -0.4735 6 H6 -0.5055 0.8912 -0.3871 H 1 RE10 0.1694 7 H7 1.0066 -0.0238 -0.4196 H 1 RE10 0.1707 8 H8 -0.5457 -0.8680 -0.3849 H 1 RE10 0.1686 9 H9 -0.9872 0.0030 1.9602 H 1 RE10 0.1714 10 H10 0.8690 -0.0065 3.3915 H 1 RE10 0.1709 11 H11 3.0214 0.8271 2.4087 H 1 RE10 0.1650 12 H12 2.6401 0.0939 0.8617 H 1 RE10 0.1669 13 H13 3.0910 -1.4539 3.4776 H 1 RE10 0.1567 14 H14 2.7306 -2.1852 1.9095 H 1 RE10 0.1638 15 H15 4.2574 -1.3178 2.1540 H 1 RE10 0.1593 @BOND 1 1 2 1 2 2 3 2 3 3 4 1 4 4 5 1 5 6 1 1 6 7 1 1 7 8 1 1 8 9 2 1 9 10 3 1 10 11 4 1 11 12 4 1 12 13 5 1 13 14 5 1 14 15 5 1 @SUBSTRUCTURE 1 RE10 1 @COMMENT COMMENT CIS-2-PENTENE @MOLECULE SR02A 9 8 1 0 0 SMALL USER_CHARGES @ATOM 1 S1 0.0000 0.0000 0.0000 S.3 1 SR02 -0.0577 2 C2 0.0000 0.0000 1.8192 C.3 1 SR02 -0.4617 3 C3 1.3913 0.0000 2.4325 C.3 1 SR02 -0.4724 4 H4 -0.5395 0.9090 2.0972 H 1 SR02 0.1972 5 H5 -0.5884 -0.8458 2.1826 H 1 SR02 0.1960 6 H6 1.3256 0.0450 3.5239 H 1 SR02 0.1681 7 H7 1.9692 0.8574 2.0820 H 1 SR02 0.1821 8 H8 1.9376 -0.9086 2.1655 H 1 SR02 0.1631 9 H9 0.6560 -1.1613 -0.1470 H 1 SR02 0.0853 @BOND 1 1 2 1 2 1 9 1 3 2 3 1 4 2 4 1 5 2 5 1 6 3 6 1 7 3 7 1 8 3 8 1 @SUBSTRUCTURE 1 SR02 1 @COMMENT COMMENT ETHANETHIOL,C-C-S-H GAUCHE @MOLECULE SR02B 9 8 1 0 0 SMALL USER_CHARGES @ATOM 1 S1 0.0000 0.0000 0.0000 S.3 1 SR02 -0.0611 2 C2 0.0000 0.0000 1.8222 C.3 1 SR02 -0.4481 3 C3 1.4393 0.0000 2.3160 C.3 1 SR02 -0.4965 4 H4 -0.5236 0.8859 2.1879 H 1 SR02 0.1926 5 H5 -0.5236 -0.8859 2.1879 H 1 SR02 0.1926 6 H6 1.4604 0.0000 3.4087 H 1 SR02 0.1739 7 H7 1.9736 0.8855 1.9639 H 1 SR02 0.1804 8 H8 1.9736 -0.8855 1.9639 H 1 SR02 0.1804 9 H9 -1.3312 0.0000 -0.1644 H 1 SR02 0.0857 @BOND 1 1 2 1 2 1 9 1 3 2 3 1 4 2 4 1 5 2 5 1 6 3 6 1 7 3 7 1 8 3 8 1 @SUBSTRUCTURE 1 SR02 1 @COMMENT COMMENT ETHANETHIOL, C-C-S-H ANTI @MOLECULE SR04A 13 12 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.0000 0.0000 0.0000 C.3 1 SR04 -0.6345 2 S2 0.0000 0.0000 1.8121 S.3 1 SR04 0.0274 3 S3 2.0114 0.0000 2.2330 S.3 1 SR04 0.0291 4 C4 2.4212 1.7736 2.2007 C.3 1 SR04 -0.4733 5 C5 1.8043 2.5691 3.3379 C.3 1 SR04 -0.4792 6 H6 0.5256 -0.8734 -0.3868 H 1 SR04 0.2088 7 H7 -1.0460 -0.0402 -0.3146 H 1 SR04 0.2001 8 H8 0.4524 0.9094 -0.3985 H 1 SR04 0.1925 9 H9 3.5151 1.7958 2.2562 H 1 SR04 0.2002 10 H10 2.1379 2.1863 1.2282 H 1 SR04 0.1930 11 H11 2.1307 2.1785 4.3042 H 1 SR04 0.1777 12 H12 2.1012 3.6200 3.2686 H 1 SR04 0.1664 13 H13 0.7141 2.5193 3.2968 H 1 SR04 0.1918 @BOND 1 1 2 1 2 1 6 1 3 1 7 1 4 1 8 1 5 2 3 1 6 3 4 1 7 4 5 1 8 4 9 1 9 4 10 1 10 5 11 1 11 5 12 1 12 5 13 1 @SUBSTRUCTURE 1 SR04 1 @COMMENT COMMENT ETHYLMETHYLDISULFIDE, C-C-S-S-GAUCHE @MOLECULE SR04B 13 12 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.0000 0.0000 0.0000 C.3 1 SR04 -0.6347 2 S2 0.0000 0.0000 1.8122 S.3 1 SR04 0.0281 3 S3 2.0080 0.0000 2.2426 S.3 1 SR04 0.0278 4 C4 2.4159 1.7737 2.1875 C.3 1 SR04 -0.4573 5 C5 3.8883 1.9516 2.5315 C.3 1 SR04 -0.5011 6 H6 0.5257 -0.8736 -0.3858 H 1 SR04 0.2082 7 H7 -1.0460 -0.0422 -0.3139 H 1 SR04 0.2002 8 H8 0.4509 0.9092 -0.3999 H 1 SR04 0.1927 9 H9 2.2057 2.1618 1.1875 H 1 SR04 0.1891 10 H10 1.7807 2.3022 2.9015 H 1 SR04 0.2056 11 H11 4.5276 1.4265 1.8179 H 1 SR04 0.1797 12 H12 4.1493 3.0127 2.5052 H 1 SR04 0.1783 13 H13 4.1069 1.5724 3.5324 H 1 SR04 0.1833 @BOND 1 1 8 1 2 1 7 1 3 1 6 1 4 1 2 1 5 2 3 1 6 3 4 1 7 4 10 1 8 4 9 1 9 4 5 1 10 5 13 1 11 5 12 1 12 5 11 1 @SUBSTRUCTURE 1 SR04 1 @COMMENT COMMENT ETHYLMETHYLDISULFIDE, C-C-S-S ANTI @MOLECULE SR07A 13 13 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.0000 0.0000 0.0000 C.2 1 SR07 -0.1699 2 C2 0.0000 0.0000 1.3988 C.2 1 SR07 -0.1941 3 C3 1.2164 0.0000 -0.6888 C.2 1 SR07 -0.2023 4 S1 -1.5042 -0.0952 -0.9462 S.3 1 SR07 0.0090 5 C5 1.2053 0.0373 2.0970 C.2 1 SR07 -0.1889 6 H6 -0.9417 -0.0234 1.9418 H 1 SR07 0.2066 7 C7 2.4196 0.0082 0.0153 C.2 1 SR07 -0.1884 8 H8 1.2191 0.0137 -1.7758 H 1 SR07 0.2187 9 H9 -2.2273 0.7161 -0.1605 H 1 SR07 0.0949 10 C10 2.4191 0.0308 1.4094 C.2 1 SR07 -0.2061 11 H11 1.1936 0.0497 3.1840 H 1 SR07 0.2070 12 H12 3.3597 0.0085 -0.5305 H 1 SR07 0.2074 13 H13 3.3575 0.0484 1.9569 H 1 SR07 0.2059 @BOND 1 1 2 1 2 1 3 2 3 1 4 1 4 2 5 2 5 2 6 1 6 3 7 1 7 3 8 1 8 4 9 1 9 5 10 1 10 5 11 1 11 7 10 2 12 7 12 1 13 10 13 1 @SUBSTRUCTURE 1 SR07 1 @COMMENT COMMENT THIOPHENOL, NONPLANAR @MOLECULE SR07T 13 13 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.0000 0.0000 0.0000 C.2 1 SR07 -0.1457 2 C2 0.0000 0.0000 1.3982 C.2 1 SR07 -0.2098 3 C3 1.2201 0.0000 -0.6854 C.2 1 SR07 -0.2151 4 S1 -1.4877 0.0007 -0.9662 S.3 1 SR07 0.0274 5 C5 1.2053 -0.0009 2.0984 C.2 1 SR07 -0.1827 6 H6 -0.9395 0.0003 1.9461 H 1 SR07 0.2007 7 C7 2.4204 -0.0002 0.0202 C.2 1 SR07 -0.1826 8 H8 1.2318 -0.0009 -1.7729 H 1 SR07 0.2134 9 H9 -2.3371 0.0011 0.0711 H 1 SR07 0.0891 10 C10 2.4200 -0.0010 1.4151 C.2 1 SR07 -0.2135 11 H11 1.1894 -0.0011 3.1853 H 1 SR07 0.2068 12 H12 3.3604 0.0012 -0.5253 H 1 SR07 0.2073 13 H13 3.3574 -0.0029 1.9639 H 1 SR07 0.2047 @BOND 1 1 2 1 2 1 3 2 3 1 4 1 4 2 5 2 5 2 6 1 6 3 7 1 7 3 8 1 8 4 9 1 9 5 10 1 10 5 11 1 11 7 10 2 12 7 12 1 13 10 13 1 @SUBSTRUCTURE 1 SR07 1 @COMMENT COMMENT THIOPHENOL, PLANAR @MOLECULE SR08A 16 16 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.0000 0.0000 0.0000 C.3 1 SR08 -0.6225 2 S1 0.0000 0.0000 1.8127 S.3 1 SR08 0.1464 3 H3 1.0192 0.0000 -0.3900 H 1 SR08 0.1934 4 H4 -0.5043 -0.9123 -0.3264 H 1 SR08 0.1917 5 H5 -0.5422 0.8630 -0.3901 H 1 SR08 0.1933 6 C6 0.8518 1.5413 2.0782 C.2 1 SR08 -0.2081 7 C7 2.2462 1.5648 2.1978 C.2 1 SR08 -0.1803 8 C8 0.1303 2.7353 2.1913 C.2 1 SR08 -0.1803 9 C9 2.9112 2.7716 2.4112 C.2 1 SR08 -0.1976 10 H10 2.8027 0.6336 2.1259 H 1 SR08 0.2198 11 C11 0.7983 3.9405 2.4044 C.2 1 SR08 -0.1976 12 H12 -0.9539 2.7118 2.1144 H 1 SR08 0.2197 13 C13 2.1890 3.9609 2.5143 C.2 1 SR08 -0.1961 14 H14 3.9944 2.7820 2.5034 H 1 SR08 0.2059 15 H15 0.2311 4.8639 2.4914 H 1 SR08 0.2059 16 H16 2.7083 4.9006 2.6839 H 1 SR08 0.2063 @BOND 1 1 2 1 2 1 3 1 3 1 4 1 4 1 5 1 5 2 6 1 6 6 7 1 7 6 8 2 8 7 9 2 9 7 10 1 10 8 11 1 11 8 12 1 12 9 13 1 13 9 14 1 14 11 13 2 15 11 15 1 16 13 16 1 @SUBSTRUCTURE 1 SR08 1 @COMMENT COMMENT METHYL PHENYL SULFIDE, C-C-S-C CA 90 @MOLECULE SR08T 16 16 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.0000 0.0000 0.0000 C.3 1 SR08 -0.6653 2 S1 0.0000 0.0000 1.8021 S.3 1 SR08 0.1992 3 H3 1.0139 0.0000 -0.4040 H 1 SR08 0.1989 4 H4 -0.4940 -0.9257 -0.3018 H 1 SR08 0.2075 5 H5 -0.5642 0.8423 -0.4040 H 1 SR08 0.1989 6 C6 0.8146 1.5239 2.1875 C.2 1 SR08 -0.1489 7 C7 1.2983 2.4288 1.2370 C.2 1 SR08 -0.2197 8 C8 0.9724 1.8197 3.5499 C.2 1 SR08 -0.2193 9 C9 1.9281 3.6059 1.6468 C.2 1 SR08 -0.1825 10 H10 1.1933 2.2327 0.1752 H 1 SR08 0.2057 11 C11 1.5995 2.9946 3.9504 C.2 1 SR08 -0.1829 12 H12 0.6000 1.1224 4.2977 H 1 SR08 0.2123 13 C13 2.0821 3.8961 2.9998 C.2 1 SR08 -0.2143 14 H14 2.2994 4.2980 0.8948 H 1 SR08 0.2031 15 H15 1.7113 3.2060 5.0110 H 1 SR08 0.2052 16 H16 2.5725 4.8140 3.3123 H 1 SR08 0.2023 @BOND 1 1 2 1 2 1 3 1 3 1 4 1 4 1 5 1 5 2 6 1 6 6 7 1 7 6 8 2 8 7 9 2 9 7 10 1 10 8 11 1 11 8 12 1 12 9 13 1 13 9 14 1 14 11 13 2 15 11 15 1 16 13 16 1 @SUBSTRUCTURE 1 SR08 1 @COMMENT COMMENT METHYL PHENYL SULFIDE, C-C-S-C CIS @MOLECULE SR09A 12 11 1 0 0 SMALL USER_CHARGES @ATOM 1 S1 0.0000 0.0000 0.0000 S.3 1 SR09 -0.0548 2 C2 0.0000 0.0000 1.8190 C.3 1 SR09 -0.4654 3 C3 1.3885 0.0000 2.4420 C.3 1 SR09 -0.2995 4 C4 1.3252 0.0593 3.9648 C.3 1 SR09 -0.4821 5 H5 -0.5874 -0.8466 2.1857 H 1 SR09 0.1935 6 H6 -0.5380 0.9101 2.1008 H 1 SR09 0.1945 7 H7 1.9548 0.8512 2.0514 H 1 SR09 0.1789 8 H8 1.9254 -0.9028 2.1286 H 1 SR09 0.1586 9 H9 2.3280 0.0542 4.4000 H 1 SR09 0.1701 10 H10 0.8189 0.9690 4.3001 H 1 SR09 0.1609 11 H11 0.7793 -0.7976 4.3703 H 1 SR09 0.1595 12 H12 0.6507 -1.1642 -0.1462 H 1 SR09 0.0857 @BOND 1 1 2 1 2 1 12 1 3 2 3 1 4 2 5 1 5 2 6 1 6 3 4 1 7 3 7 1 8 3 8 1 9 4 9 1 10 4 10 1 11 4 11 1 @SUBSTRUCTURE 1 SR09 1 @COMMENT COMMENT 1-PROPYLTHIOL, S-C-C-C A, H-S-C-C G @MOLECULE SR09B 12 11 1 0 0 SMALL USER_CHARGES @ATOM 1 S1 0.0000 0.0000 0.0000 S.3 1 SR09 -0.0631 2 C2 0.0000 0.0000 1.8208 C.3 1 SR09 -0.4685 3 C3 1.3798 0.0000 2.4693 C.3 1 SR09 -0.2943 4 C4 2.1753 -1.2763 2.2283 C.3 1 SR09 -0.4881 5 H5 -0.5959 -0.8441 2.1806 H 1 SR09 0.1928 6 H6 -0.5402 0.9112 2.0926 H 1 SR09 0.2005 7 H7 1.2386 0.1409 3.5481 H 1 SR09 0.1632 8 H8 1.9441 0.8648 2.1058 H 1 SR09 0.1763 9 H9 3.1246 -1.2510 2.7692 H 1 SR09 0.1698 10 H10 1.6190 -2.1553 2.5696 H 1 SR09 0.1550 11 H11 2.4039 -1.4064 1.1678 H 1 SR09 0.1674 12 H12 0.4128 -1.2640 -0.1687 H 1 SR09 0.0890 @BOND 1 1 12 1 2 1 2 1 3 2 6 1 4 2 5 1 5 2 3 1 6 3 8 1 7 3 7 1 8 3 4 1 9 4 11 1 10 4 10 1 11 4 9 1 @SUBSTRUCTURE 1 SR09 1 @COMMENT COMMENT 1-PROPYLTHIOL, S-C-C-C G, H-S-C-C G @MOLECULE SR09C 12 11 1 0 0 SMALL USER_CHARGES @ATOM 1 S1 0.0000 0.0000 0.0000 S.3 1 SR09 -0.0674 2 C2 0.0000 0.0000 1.8249 C.3 1 SR09 -0.4496 3 C3 1.4310 0.0000 2.3511 C.3 1 SR09 -0.3232 4 C4 2.2169 -1.2580 1.9985 C.3 1 SR09 -0.4846 5 H5 -0.5295 -0.8836 2.1923 H 1 SR09 0.1889 6 H6 -0.5242 0.8902 2.1810 H 1 SR09 0.1946 7 H7 1.3805 0.1040 3.4409 H 1 SR09 0.1695 8 H8 1.9522 0.8873 1.9754 H 1 SR09 0.1772 9 H9 3.2119 -1.2314 2.4507 H 1 SR09 0.1654 10 H10 1.7030 -2.1512 2.3660 H 1 SR09 0.1588 11 H11 2.3417 -1.3651 0.9187 H 1 SR09 0.1836 12 H12 -1.3260 0.1295 -0.1527 H 1 SR09 0.0866 @BOND 1 1 12 1 2 1 2 1 3 2 6 1 4 2 5 1 5 2 3 1 6 3 8 1 7 3 7 1 8 3 4 1 9 4 11 1 10 4 10 1 11 4 9 1 @SUBSTRUCTURE 1 SR09 1 @COMMENT COMMENT 1-PROPYLTHIOL, S-C-C-C G, H-S-C-C A @MOLECULE SR11A 10 9 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.0000 0.0000 0.0000 C.3 1 SR08 -0.4730 2 C2 0.0000 0.0000 1.5200 C.3 1 SR08 -0.4730 3 S3 1.7307 0.0000 -0.5716 S.3 1 SR08 -0.0478 4 S4 -1.7307 0.0000 2.0919 S.3 1 SR08 -0.0478 5 H5 1.4569 0.0000 -1.8843 H 1 SR08 0.0953 6 H6 -1.4565 0.0000 3.4045 H 1 SR08 0.0953 7 H7 -0.5148 -0.8885 -0.3713 H 1 SR08 0.2128 8 H8 -0.5148 0.8885 -0.3713 H 1 SR08 0.2128 9 H9 0.5148 -0.8885 1.8912 H 1 SR08 0.2128 10 H10 0.5148 0.8885 1.8912 H 1 SR08 0.2128 @BOND 1 1 2 1 2 1 3 1 3 1 7 1 4 1 8 1 5 2 4 1 6 2 9 1 7 2 10 1 8 3 5 1 9 4 6 1 @SUBSTRUCTURE 1 SR08 1 @COMMENT COMMENT 1,2-ETHANEDITHIOL, ALL TRANS @MOLECULE SR11B 10 9 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.0000 0.0000 0.0000 C.3 1 SR08 -0.4703 2 C2 0.0000 0.0000 1.5203 C.3 1 SR08 -0.4703 3 S3 1.7080 0.0000 -0.6393 S.3 1 SR08 -0.0329 4 S4 0.7615 -1.5289 2.1595 S.3 1 SR08 -0.0330 5 H5 1.3701 0.1780 -1.9253 H 1 SR08 0.0868 6 H6 0.4550 -1.3043 3.4460 H 1 SR08 0.0869 7 H7 -0.5400 -0.8744 -0.3707 H 1 SR08 0.2116 8 H8 -0.5155 0.9009 -0.3414 H 1 SR08 0.2048 9 H9 0.5422 0.8731 1.8909 H 1 SR08 0.2116 10 H10 -1.0361 0.0600 1.8618 H 1 SR08 0.2048 @BOND 1 1 8 1 2 1 7 1 3 1 3 1 4 1 2 1 5 2 10 1 6 2 9 1 7 2 4 1 8 3 5 1 9 4 6 1 @SUBSTRUCTURE 1 SR08 1 @COMMENT COMMENT 1,2-ETHANEDITHIOL, HSCC A,A SCCS G @MOLECULE SR11C 10 9 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.0000 0.0000 0.0000 C.3 1 SR08 -0.4821 2 C2 0.0000 0.0000 1.5232 C.3 1 SR08 -0.4525 3 S3 1.6477 0.0000 -0.7634 S.3 1 SR08 -0.0568 4 S4 0.4961 -1.6403 2.1476 S.3 1 SR08 -0.0644 5 H5 2.0610 -1.1555 -0.2242 H 1 SR08 0.1166 6 H6 0.8644 -1.2428 3.3730 H 1 SR08 0.0983 7 H7 -0.5961 -0.8323 -0.3848 H 1 SR08 0.2113 8 H8 -0.4716 0.9220 -0.3505 H 1 SR08 0.2098 9 H9 0.6944 0.7590 1.8881 H 1 SR08 0.2151 10 H10 -1.0056 0.2359 1.8815 H 1 SR08 0.2046 @BOND 1 1 8 1 2 1 7 1 3 1 3 1 4 1 2 1 5 2 10 1 6 2 9 1 7 2 4 1 8 3 5 1 9 4 6 1 @SUBSTRUCTURE 1 SR08 1 @COMMENT COMMENT 1,2-ETHANEDITHIOL, HSCC A,G; SCCS G @MOLECULE SR12A 15 14 1 0 0 SMALL USER_CHARGES @ATOM 1 S1 0.0000 0.0000 0.0000 S.3 1 SR12 0.1216 2 C2 0.0000 0.0000 1.8123 C.3 1 SR12 -0.4726 3 C3 1.3801 0.0000 2.4571 C.3 1 SR12 -0.3010 4 C4 1.2904 -0.0491 3.9791 C.3 1 SR12 -0.4802 5 H5 -0.5424 -0.9068 2.1005 H 1 SR12 0.1930 6 H6 -0.5915 0.8523 2.1671 H 1 SR12 0.1827 7 H7 1.9332 0.8947 2.1525 H 1 SR12 0.1599 8 H8 1.9452 -0.8598 2.0833 H 1 SR12 0.1755 9 H9 2.2851 -0.0491 4.4331 H 1 SR12 0.1678 10 H10 0.7439 0.8147 4.3693 H 1 SR12 0.1577 11 H11 0.7701 -0.9523 4.3112 H 1 SR12 0.1597 12 C1 0.6015 1.6748 -0.3094 C.3 1 SR12 -0.6359 13 H1 -0.0318 2.4149 0.1858 H 1 SR12 0.1849 14 H2 1.6364 1.8080 0.0092 H 1 SR12 0.1896 15 H3 0.5500 1.8419 -1.3869 H 1 SR12 0.1974 @BOND 1 1 12 1 2 1 2 1 3 2 6 1 4 2 5 1 5 2 3 1 6 3 8 1 7 3 7 1 8 3 4 1 9 4 11 1 10 4 10 1 11 4 9 1 12 12 15 1 13 12 14 1 14 12 13 1 @SUBSTRUCTURE 1 SR12 1 @COMMENT COMMENT METHYL PROPYL SULFIDE, CSCC G, SCCC A @MOLECULE SR12B 15 14 1 0 0 SMALL USER_CHARGES @ATOM 1 S1 0.0000 0.0000 0.0000 S.3 1 SR12 0.1146 2 C2 0.0000 0.0000 1.8140 C.3 1 SR12 -0.4721 3 C3 1.3778 0.0000 2.4707 C.3 1 SR12 -0.3029 4 C4 2.1834 -1.2615 2.1897 C.3 1 SR12 -0.4826 5 H5 -0.5459 -0.9046 2.1029 H 1 SR12 0.1926 6 H6 -0.5919 0.8556 2.1578 H 1 SR12 0.1880 7 H7 1.2303 0.1087 3.5523 H 1 SR12 0.1633 8 H8 1.9416 0.8828 2.1502 H 1 SR12 0.1601 9 H9 3.1541 -1.2255 2.6915 H 1 SR12 0.1608 10 H10 1.6517 -2.1476 2.5502 H 1 SR12 0.1541 11 H11 2.3557 -1.3851 1.1186 H 1 SR12 0.1876 12 C1 0.5798 1.6839 -0.3002 C.3 1 SR12 -0.6351 13 H1 -0.0682 2.4134 0.1919 H 1 SR12 0.1851 14 H2 1.6098 1.8317 0.0284 H 1 SR12 0.1887 15 H3 0.5352 1.8536 -1.3775 H 1 SR12 0.1976 @BOND 1 1 12 1 2 1 2 1 3 2 6 1 4 2 5 1 5 2 3 1 6 3 8 1 7 3 7 1 8 3 4 1 9 4 11 1 10 4 10 1 11 4 9 1 12 12 15 1 13 12 14 1 14 12 13 1 @SUBSTRUCTURE 1 SR12 1 @COMMENT COMMENT METHYL PROPYL SULFIDE, CSCC G-, SCCC G- @MOLECULE SR12C 15 14 1 0 0 SMALL USER_CHARGES @ATOM 1 S1 0.0000 0.0000 0.0000 S.3 1 SR12 0.1172 2 C2 0.0000 0.0000 1.8143 C.3 1 SR12 -0.4517 3 C3 1.4218 0.0000 2.3669 C.3 1 SR12 -0.3218 4 C4 2.2089 -1.2636 2.0371 C.3 1 SR12 -0.4827 5 H5 -0.5405 -0.8821 2.1766 H 1 SR12 0.1795 6 H6 -0.5342 0.8903 2.1631 H 1 SR12 0.1844 7 H7 1.3554 0.1138 3.4551 H 1 SR12 0.1662 8 H8 1.9527 0.8820 1.9924 H 1 SR12 0.1751 9 H9 3.1965 -1.2383 2.5057 H 1 SR12 0.1627 10 H10 1.6849 -2.1518 2.4028 H 1 SR12 0.1566 11 H11 2.3491 -1.3784 0.9601 H 1 SR12 0.1833 12 C1 -1.7814 0.1231 -0.2648 C.3 1 SR12 -0.6373 13 H1 -2.3054 -0.7361 0.1599 H 1 SR12 0.1862 14 H2 -2.1839 1.0429 0.1659 H 1 SR12 0.1855 15 H3 -1.9553 0.1383 -1.3422 H 1 SR12 0.1966 @BOND 1 1 12 1 2 1 2 1 3 2 6 1 4 2 5 1 5 2 3 1 6 3 8 1 7 3 7 1 8 3 4 1 9 4 11 1 10 4 10 1 11 4 9 1 12 12 15 1 13 12 14 1 14 12 13 1 @SUBSTRUCTURE 1 SR12 1 @COMMENT COMMENT METHYL PROPYL SULFIDE, CSCC A, SCCC G @MOLECULE SR12D 15 14 1 0 0 SMALL USER_CHARGES @ATOM 1 S1 0.0000 0.0000 0.0000 S.3 1 SR12 0.1242 2 C2 0.0000 0.0000 1.8121 C.3 1 SR12 -0.4529 3 C3 1.4267 0.0000 2.3455 C.3 1 SR12 -0.3211 4 C4 1.4589 0.0003 3.8701 C.3 1 SR12 -0.4781 5 H5 -0.5333 -0.8861 2.1742 H 1 SR12 0.1804 6 H6 -0.5334 0.8861 2.1743 H 1 SR12 0.1804 7 H7 1.9557 0.8790 1.9621 H 1 SR12 0.1749 8 H8 1.9556 -0.8791 1.9623 H 1 SR12 0.1749 9 H9 2.4872 0.0006 4.2413 H 1 SR12 0.1685 10 H10 0.9566 0.8848 4.2726 H 1 SR12 0.1589 11 H11 0.9571 -0.8842 4.2730 H 1 SR12 0.1589 12 C1 -1.7846 0.0000 -0.2739 C.3 1 SR12 -0.6374 13 H1 -2.2511 -0.8917 0.1513 H 1 SR12 0.1860 14 H2 -2.2510 0.8917 0.1512 H 1 SR12 0.1860 15 H3 -1.9539 -0.0001 -1.3522 H 1 SR12 0.1964 @BOND 1 1 2 1 2 1 12 1 3 2 3 1 4 2 5 1 5 2 6 1 6 3 4 1 7 3 7 1 8 3 8 1 9 4 9 1 10 4 10 1 11 4 11 1 12 12 13 1 13 12 14 1 14 12 15 1 @SUBSTRUCTURE 1 SR12 1 @COMMENT COMMENT METHYL PROPYL SULFIDE, CSCC A, SCCC A