|
|
@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
@ |
