@MOLECULE AMPTRB10 25 26 1 0 0 SMALL USER_CHARGES @ATOM 1 N1 -8.1722 -2.5853 15.5036 N.2 1 AMPT -0.1790 2 C2 -7.3235 -2.9288 16.4553 C.2 1 AMPT 0.7710 3 N2 -6.9756 -2.0122 17.4036 N.3 1 AMPT -0.9000 4 N3 -6.7816 -4.1463 16.5340 N.2 1 AMPT -0.6200 5 C4 -7.1434 -5.0333 15.5874 C.2 1 AMPT 0.4100 6 N4 -6.5399 -6.2716 15.6657 N.3 1 AMPT -0.9000 7 C41 -8.0339 -4.7406 14.5489 C.2 1 AMPT 0.3100 8 N5 -8.3988 -5.6365 13.5936 N.2 1 AMPT -0.6200 9 C6 -9.2731 -5.2309 12.6368 C.2 1 AMPT 0.1665 10 C61 -9.6510 -6.2429 11.5962 C.3 1 AMPT 0.1435 11 C7 -9.7844 -3.9336 12.6374 C.2 1 AMPT 0.1665 12 C71 -10.7519 -3.4616 11.5914 C.3 1 AMPT 0.1435 13 N8 -9.4270 -3.0303 13.5932 N.2 1 AMPT -0.6200 14 C81 -8.5505 -3.4373 14.5480 C.2 1 AMPT 0.6710 15 H1 -8.5635 -1.6562 15.4710 H 1 AMPT 0.4570 16 H21 -7.2940 -1.0600 17.4772 H 1 AMPT 0.4000 17 H22 -6.3165 -2.3447 18.1027 H 1 AMPT 0.4000 18 H41 -5.9029 -6.4642 16.4265 H 1 AMPT 0.4000 19 H42 -6.8911 -7.0359 15.0983 H 1 AMPT 0.4000 20 H61 -10.7287 -6.4310 11.6198 H 1 AMPT 0.0000 21 H62 -9.1400 -7.1942 11.7780 H 1 AMPT 0.0000 22 H63 -9.3634 -5.8925 10.6003 H 1 AMPT 0.0000 23 H71 -11.0322 -2.4178 11.7673 H 1 AMPT 0.0000 24 H72 -11.6656 -4.0632 11.6167 H 1 AMPT 0.0000 25 H73 -10.3003 -3.5248 10.5968 H 1 AMPT 0.0000 @BOND 1 1 15 1 2 1 14 2 3 1 2 am 4 2 4 2 5 2 3 am 6 3 17 1 7 3 16 1 8 4 5 1 9 5 7 2 10 5 6 1 11 6 19 1 12 6 18 1 13 7 14 1 14 7 8 1 15 8 9 2 16 9 11 1 17 9 10 1 18 10 22 1 19 10 21 1 20 10 20 1 21 11 13 2 22 11 12 1 23 12 25 1 24 12 24 1 25 12 23 1 26 13 14 am @SUBSTRUCTURE 1 AMPT 1 @COMMENT COMMENT 2,4-DIAMINO-6,7-DIMETHYLPTERIDINE HYDROCHLORIDE MONOHYDRATE 9909908381 @MOLECULE BEWCUB 59 61 1 0 0 SMALL USER_CHARGES @ATOM 1 N1 -9.4345 -4.5387 14.4695 N.3 1 BEWC -0.3940 2 C2 -8.1207 -4.4544 14.0679 C.2 1 BEWC 0.1234 3 C3 -7.9417 -5.0965 12.9023 C.2 1 BEWC -0.0822 4 C4 -9.2412 -5.6577 12.3870 C.3 1 BEWC 0.1382 5 C5 -10.1926 -5.4058 13.5590 C.3 1 BEWC 0.3630 6 C6 -11.2067 -4.2768 13.5239 C.2 1 BEWC -0.2400 7 C7 -10.3238 -3.5106 14.4153 C.2 1 BEWC 0.7010 8 C8 -12.3955 -4.0468 12.9353 C.2 1 BEWC -0.2454 9 S9 -6.4178 -5.2069 12.0174 S.2 1 BEWC 0.3880 10 C10 -5.5441 -6.3721 13.0632 C.2 1 BEWC -0.0940 11 C11 -5.9177 -7.6582 13.0769 C.2 1 BEWC -0.0410 12 N12 -5.2999 -8.5980 13.8666 N.3 1 BEWC -0.5390 13 C13 -5.7220 -9.9144 13.9400 C.2 1 BEWC 0.5690 14 O14 -6.7128 -10.3633 13.3719 O.2 1 BEWC -0.5700 15 C15 -4.8629 -10.7617 14.8402 C.3 1 BEWC 0.0610 16 O16 -6.7601 -5.9569 10.7638 O.2 1 BEWC -0.5000 17 C17 -13.1608 -2.7600 13.1264 C.3 1 BEWC 0.1382 18 C18 -13.1099 -5.0267 12.0230 C.3 1 BEWC 0.4182 19 O19 -12.3297 -6.2113 11.8314 O.3 1 BEWC -0.4300 20 C20 -12.9179 -7.1243 11.0106 C.2 1 BEWC 0.6590 21 O21 -14.0112 -6.9971 10.4794 O.2 1 BEWC -0.5700 22 C22 -12.0251 -8.3161 10.8479 C.3 1 BEWC 0.0610 23 O23 -10.3095 -2.3715 14.8276 O.2 1 BEWC -0.5700 24 C24 -7.1053 -3.6948 14.8481 C.2 1 BEWC 0.7056 25 O25 -5.9428 -3.5436 14.5021 O.2 1 BEWC -0.5700 26 O26 -7.6507 -3.2375 16.0010 O.3 1 BEWC -0.4300 27 C27 -6.7953 -2.4236 16.8114 C.3 1 BEWC 0.4235 28 C28 -6.8159 -0.9896 16.3396 C.2 1 BEWC -0.1435 29 C29 -5.6295 -0.3494 15.9525 C.2 1 BEWC -0.1500 30 C30 -5.6491 0.9768 15.5126 C.2 1 BEWC -0.1500 31 C31 -6.8658 1.6688 15.4580 C.2 1 BEWC 0.1330 32 C32 -8.0579 1.0426 15.8388 C.2 1 BEWC -0.1500 33 C33 -8.0271 -0.2827 16.2787 C.2 1 BEWC -0.1500 34 N34 -6.8903 3.0613 14.9947 N.2 1 BEWC 0.9070 35 O35 -5.8156 3.5727 14.6478 O.3 1 BEWC -0.5200 36 O36 -7.9824 3.6473 14.9805 O.2 1 BEWC -0.5200 37 H1 -9.5595 -5.1438 11.4738 H 1 BEWC 0.0000 38 H2 -9.1533 -6.7303 12.1853 H 1 BEWC 0.0000 39 H3 -10.5171 -6.3270 14.0600 H 1 BEWC 0.0000 40 H4 -4.7278 -6.0184 13.6825 H 1 BEWC 0.1500 41 H5 -6.7383 -8.0228 12.4585 H 1 BEWC 0.1500 42 H6 -4.5001 -8.3179 14.4223 H 1 BEWC 0.3700 43 H7 -3.8068 -10.5021 14.7233 H 1 BEWC 0.0000 44 H8 -5.1628 -10.6029 15.8794 H 1 BEWC 0.0000 45 H9 -4.9914 -11.8163 14.5815 H 1 BEWC 0.0000 46 H10 -14.1478 -2.9679 13.5529 H 1 BEWC 0.0000 47 H11 -12.6539 -2.0608 13.7965 H 1 BEWC 0.0000 48 H12 -13.2983 -2.2561 12.1640 H 1 BEWC 0.0000 49 H13 -14.0724 -5.2968 12.4741 H 1 BEWC 0.0000 50 H14 -13.2796 -4.5485 11.0506 H 1 BEWC 0.0000 51 H15 -11.8375 -8.7745 11.8221 H 1 BEWC 0.0000 52 H16 -12.5167 -9.0523 10.2056 H 1 BEWC 0.0000 53 H17 -11.0860 -8.0134 10.3780 H 1 BEWC 0.0000 54 H18 -7.1782 -2.4635 17.8377 H 1 BEWC 0.0000 55 H19 -5.7788 -2.8349 16.8461 H 1 BEWC 0.0000 56 H20 -9.0132 1.5614 15.7933 H 1 BEWC 0.1500 57 H21 -8.9603 -0.7717 16.5586 H 1 BEWC 0.1500 58 H22 -4.6817 -0.8849 15.9790 H 1 BEWC 0.1500 59 H23 -4.7158 1.4494 15.2137 H 1 BEWC 0.1500 @BOND 1 1 2 1 2 1 5 1 3 1 7 am 4 2 3 2 5 2 24 1 6 3 4 1 7 3 9 1 8 4 5 1 9 4 37 1 10 4 38 1 11 5 6 1 12 5 39 1 13 6 7 1 14 6 8 2 15 7 23 2 16 8 17 1 17 8 18 1 18 9 10 1 19 9 16 2 20 10 11 2 21 10 40 1 22 11 12 1 23 11 41 1 24 12 13 am 25 12 42 1 26 13 14 2 27 13 15 1 28 15 43 1 29 15 44 1 30 15 45 1 31 17 46 1 32 17 47 1 33 17 48 1 34 18 19 1 35 18 49 1 36 18 50 1 37 19 20 1 38 20 21 2 39 20 22 1 40 22 51 1 41 22 52 1 42 22 53 1 43 24 25 2 44 24 26 1 45 26 27 1 46 27 28 1 47 27 54 1 48 27 55 1 49 28 29 2 50 28 33 1 51 29 30 1 52 29 58 1 53 30 31 2 54 30 59 1 55 31 32 1 56 31 34 1 57 32 33 2 58 32 56 1 59 33 57 1 60 34 35 1 61 34 36 2 @SUBSTRUCTURE 1 BEWC 1 @COMMENT COMMENT 18-ACETATO-ASPARENOMYCIN A P-NITROBENZYL ESTER 9909908381 @MOLECULE BEWKUJ04 28 29 1 0 0 SMALL USER_CHARGES @ATOM 1 S1 -10.6650 -4.9120 12.3064 S.1 1 BEWK 0.8491 2 O1 -11.3424 -6.1197 11.8539 O.2 1 BEWK -0.6500 3 O2 -10.7438 -3.7999 11.3499 O.2 1 BEWK -0.6500 4 N1 -9.1795 -5.1463 12.8433 N.3 1 BEWK -0.2881 5 N2 -13.9347 -3.1097 16.9722 N.3 1 BEWK -0.9000 6 N3 -8.3252 -4.2808 10.7942 N.2 1 BEWK -0.1790 7 C1 -11.6503 -4.3633 13.7040 C.2 1 BEWK -0.0090 8 C2 -12.2630 -5.3124 14.5208 C.2 1 BEWK -0.1500 9 C3 -13.0313 -4.8868 15.6072 C.2 1 BEWK -0.1500 10 C4 -13.2108 -3.5241 15.8671 C.2 1 BEWK 0.1000 11 C5 -12.5772 -2.5884 15.0424 C.2 1 BEWK -0.1500 12 C6 -11.8058 -3.0006 13.9524 C.2 1 BEWK -0.1500 13 C7 -8.1700 -4.9430 11.9662 C.2 1 BEWK 0.1090 14 C8 -6.8725 -5.4064 12.2545 C.2 1 BEWK -0.1500 15 C9 -5.8262 -5.1998 11.3552 C.2 1 BEWK -0.1500 16 C10 -6.0665 -4.5255 10.1655 C.2 1 BEWK -0.1500 17 C11 -7.3490 -4.0683 9.9081 C.2 1 BEWK 0.2110 18 H1 -12.1467 -6.3733 14.3160 H 1 BEWK 0.1500 19 H2 -13.4962 -5.6325 16.2457 H 1 BEWK 0.1500 20 H3 -12.6856 -1.5255 15.2386 H 1 BEWK 0.1500 21 H4 -11.3356 -2.2622 13.3106 H 1 BEWK 0.1500 22 H5 -14.4694 -3.7841 17.5021 H 1 BEWK 0.4000 23 H6 -14.1477 -2.1299 17.0959 H 1 BEWK 0.4000 24 H7 -6.6822 -5.9403 13.1850 H 1 BEWK 0.1500 25 H8 -7.6270 -3.5299 9.0111 H 1 BEWK 0.1500 26 H9 -5.2657 -4.3584 9.4520 H 1 BEWK 0.1500 27 H10 -4.8304 -5.5703 11.5882 H 1 BEWK 0.1500 28 H11 -9.2773 -3.9189 10.6061 H 1 BEWK 0.4570 @BOND 1 1 7 1 2 1 4 1 3 1 3 2 4 1 2 2 5 4 13 am 6 5 23 1 7 5 22 1 8 5 10 1 9 6 28 1 10 6 17 1 11 6 13 2 12 7 12 2 13 7 8 1 14 8 18 1 15 8 9 2 16 9 19 1 17 9 10 1 18 10 11 2 19 11 20 1 20 11 12 1 21 12 21 1 22 13 14 1 23 14 24 1 24 14 15 2 25 15 27 1 26 15 16 1 27 16 26 1 28 16 17 2 29 17 25 1 @SUBSTRUCTURE 1 BEWK 1 @COMMENT COMMENT 4-AMINO-N-2-PYRIDINYLBENZENESULFONAMIDE (ANTIBACTERIAL DRUG 9909908381 @MOLECULE BIPDEJ02 23 24 1 0 0 SMALL USER_CHARGES @ATOM 1 N1 -8.3741 -4.8673 14.3110 N.3 1 UNCH -0.4691 2 C1 -7.4488 -5.4819 15.1514 C.2 1 UNCH 0.6900 3 O1 -6.2660 -5.1575 15.2258 O.2 1 UNCH -0.5700 4 N2 -7.9363 -6.4978 15.9359 N.3 1 UNCH -0.4900 5 C2 -9.2323 -6.9409 15.9796 C.2 1 UNCH 0.6156 6 O2 -9.5901 -7.8487 16.7210 O.2 1 UNCH -0.5700 7 C3 -10.1574 -6.2362 15.0738 C.2 1 UNCH 0.1639 8 F1 -11.4463 -6.6219 15.0721 F 1 UNCH -0.1495 9 C4 -9.7040 -5.2529 14.2976 C.2 1 UNCH -0.0410 10 C5 -7.8771 -3.7806 13.4677 C.3 1 UNCH 0.5801 11 C6 -7.7596 -2.4557 14.2184 C.3 1 UNCH 0.0000 12 C7 -9.0220 -1.7307 13.8237 C.3 1 UNCH 0.0000 13 C8 -9.2058 -2.1916 12.3971 C.3 1 UNCH 0.2800 14 O3 -8.7655 -3.5548 12.3567 O.3 1 UNCH -0.5600 15 H2 -7.2764 -6.9549 16.5459 H 1 UNCH 0.3700 16 H4 -10.3807 -4.7346 13.6270 H 1 UNCH 0.1500 17 H5 -6.9009 -4.0751 13.0647 H 1 UNCH 0.0000 18 H61 -7.6421 -2.5572 15.3012 H 1 UNCH 0.0000 19 H62 -6.8942 -1.8988 13.8381 H 1 UNCH 0.0000 20 H71 -9.8580 -2.0754 14.4431 H 1 UNCH 0.0000 21 H72 -8.9500 -0.6440 13.9157 H 1 UNCH 0.0000 22 H81 -10.2456 -2.1301 12.0643 H 1 UNCH 0.0000 23 H82 -8.5813 -1.6136 11.7073 H 1 UNCH 0.0000 @BOND 1 1 2 am 2 1 9 1 3 1 10 1 4 2 3 2 5 2 4 am 6 4 5 am 7 4 15 1 8 5 6 2 9 5 7 1 10 7 8 1 11 7 9 2 12 9 16 1 13 10 11 1 14 10 14 1 15 10 17 1 16 11 12 1 17 11 18 1 18 11 19 1 19 12 13 1 20 12 20 1 21 12 21 1 22 13 14 1 23 13 22 1 24 13 23 1 @SUBSTRUCTURE 1 UNCH 1 @COMMENT COMMENT 5-FLUORO-1-(TETRAHYDRO-2-FURYL)-URACIL (BETA FORM) TEGAFUR 9909908381 @MOLECULE BIYBIU10 23 25 1 0 0 SMALL USER_CHARGES @ATOM 1 C23 -9.7912 -3.3107 13.7231 C.2 1 BIYB 0.1000 2 C24 -9.6755 -4.5081 12.9967 C.2 1 BIYB 0.1015 3 C25 -10.3720 -4.6590 11.7876 C.2 1 BIYB -0.1500 4 C26 -11.1793 -3.6325 11.2974 C.2 1 BIYB -0.1500 5 C27 -11.2973 -2.4456 12.0123 C.2 1 BIYB -0.1500 6 C28 -10.6080 -2.2869 13.2161 C.2 1 BIYB -0.1500 7 C29 -7.6767 -3.6204 16.8115 C.2 1 BIYB -0.1500 8 C30 -6.8217 -4.4816 17.5019 C.2 1 BIYB -0.1500 9 C31 -6.5422 -5.7419 16.9851 C.2 1 BIYB -0.1500 10 C32 -7.1183 -6.1391 15.7784 C.2 1 BIYB -0.1500 11 N1 -9.1178 -3.1047 14.9378 N.3 1 BIYB -0.6000 12 S1 -8.6675 -5.8771 13.5424 S.3 1 BIYB -0.2030 13 C21 -7.9788 -5.2799 15.0778 C.2 1 BIYB 0.1015 14 C22 -8.2647 -4.0051 15.5955 C.2 1 BIYB 0.1000 15 H25 -10.2886 -5.5822 11.2183 H 1 BIYB 0.1500 16 H26 -11.7135 -3.7618 10.3598 H 1 BIYB 0.1500 17 H27 -11.9250 -1.6425 11.6350 H 1 BIYB 0.1500 18 H29 -7.8818 -2.6398 17.2329 H 1 BIYB 0.1500 19 H30 -6.3755 -4.1670 18.4418 H 1 BIYB 0.1500 20 H31 -5.8774 -6.4167 17.5181 H 1 BIYB 0.1500 21 H10 -9.2628 -2.2118 15.3871 H 1 BIYB 0.4000 22 H1 -10.7141 -1.3514 13.7590 H 1 BIYB 0.1500 23 H2 -6.8911 -7.1277 15.3855 H 1 BIYB 0.1500 @BOND 1 13 12 1 2 13 10 1 3 13 14 2 4 14 11 1 5 14 7 1 6 1 11 1 7 1 6 1 8 1 2 2 9 2 12 1 10 2 3 1 11 3 15 1 12 3 4 2 13 4 16 1 14 4 5 1 15 5 17 1 16 5 6 2 17 6 22 1 18 7 18 1 19 7 8 2 20 8 19 1 21 8 9 1 22 9 20 1 23 9 10 2 24 10 23 1 25 11 21 1 @SUBSTRUCTURE 1 BIYB 1 @COMMENT COMMENT PHENOTHIAZINE BIS(PYROMELLITIC DIANHYDRIDE) 9909908381 @MOLECULE BODKOU 37 37 1 0 0 SMALL USER_CHARGES @ATOM 1 C10 -8.1832 -3.5367 10.1277 C.3 1 BODK 0.2300 2 S11 -9.2502 -2.0956 10.3107 S.3 1 BODK -0.3710 3 C12 -10.4730 -2.7578 11.3444 C.2 1 BODK 0.7320 4 S13 -11.4477 -1.6556 12.2767 S.3 1 BODK -0.3710 5 C14 -12.4609 -3.0644 12.7968 C.3 1 BODK 0.5000 6 N15 -11.7406 -4.2536 12.3385 N.3 1 BODK -0.5770 7 N16 -10.7453 -4.0272 11.4313 N.2 1 BODK -0.5030 8 C17 -12.6370 -3.0925 14.3051 C.3 1 BODK 0.0000 9 H8 -7.8394 -3.8913 11.1029 H 1 BODK 0.0000 10 H9 -8.7068 -4.3448 9.6096 H 1 BODK 0.0000 11 H10 -7.3071 -3.2612 9.5344 H 1 BODK 0.0000 12 H13 -13.1588 -2.1960 14.6580 H 1 BODK 0.0000 13 H14 -13.2363 -3.9594 14.6060 H 1 BODK 0.0000 14 H15 -11.6777 -3.1573 14.8325 H 1 BODK 0.0000 15 H1 -13.4304 -2.9965 12.2926 H 1 BODK 0.0000 16 H2 -12.3848 -4.9853 12.0320 H 1 BODK 0.3600 17 N26 -5.0806 -5.4278 16.0292 N.2 1 BODK -0.5653 18 C27 -3.8444 -5.2411 15.6455 C.2 1 BODK 0.4621 19 S28 -3.6519 -4.3179 14.2147 S.3 1 BODK -0.0800 20 C29 -5.3529 -4.1482 14.1047 C.2 1 BODK -0.1100 21 N30 -2.7928 -5.7306 16.3078 N.3 1 BODK -0.8840 22 N18 -9.2141 -5.2456 13.7440 N.3 1 BODK -0.8000 23 C19 -8.3714 -4.3215 14.2993 C.2 1 BODK 0.6300 24 O20 -8.3244 -3.1528 13.9480 O.2 1 BODK -0.5700 25 C21 -7.4227 -4.8627 15.3692 C.2 1 BODK 0.5360 26 N22 -7.8532 -5.4127 16.4717 N.2 1 BODK -0.5130 27 O23 -9.2524 -5.3888 16.5702 O.3 1 BODK -0.2170 28 H16 -9.2873 -6.1816 14.1187 H 1 BODK 0.3700 29 H17 -9.8919 -4.9384 13.0448 H 1 BODK 0.3700 30 H18 -9.2704 -6.9194 17.9697 H 1 BODK 0.0000 31 H19 -9.1943 -5.2552 18.6392 H 1 BODK 0.0000 32 H20 -10.7066 -5.8703 17.9327 H 1 BODK 0.0000 33 H24 -2.9436 -6.2630 17.1548 H 1 BODK 0.4000 34 H25 -1.8414 -5.5720 16.0086 H 1 BODK 0.4000 35 C24 -9.6166 -5.8879 17.8525 C.3 1 BODK 0.2800 36 C25 -5.9743 -4.8001 15.1565 C.2 1 BODK 0.1412 37 H3 -5.7965 -3.5806 13.2983 H 1 BODK 0.1500 @BOND 1 1 11 1 2 1 10 1 3 1 9 1 4 1 2 1 5 2 3 1 6 3 7 2 7 3 4 1 8 4 5 1 9 5 15 1 10 5 8 1 11 5 6 1 12 6 16 1 13 6 7 1 14 8 14 1 15 8 13 1 16 8 12 1 17 22 29 1 18 22 28 1 19 22 23 am 20 23 25 1 21 23 24 2 22 25 36 1 23 25 26 2 24 26 27 1 25 27 35 1 26 35 32 1 27 35 31 1 28 35 30 1 29 36 20 2 30 36 17 1 31 17 18 2 32 18 21 am 33 18 19 1 34 19 20 1 35 20 37 1 36 21 34 1 37 21 33 1 @SUBSTRUCTURE 1 BODK 1 @COMMENT COMMENT SODIUM 3-((5-METHYL-1,3,4-THIADIAZOL-2-YL)-THIOMETHYL)-8-OX 9909908381 @MOLECULE BUYTIY10 31 33 1 0 0 SMALL USER_CHARGES @ATOM 1 N1 -7.8119 -3.8106 17.8418 N.2 1 BUYT -0.5653 2 C2 -7.5050 -5.1571 17.9646 C.2 1 BUYT 0.0772 3 C3 -7.3729 -5.7738 16.7297 C.2 1 BUYT -0.3016 4 N4 -7.6128 -4.7726 15.8546 N.3 1 BUYT 0.4632 5 N5 -7.6602 -4.5817 14.5017 N.3 1 BUYT -0.6291 6 C6 -7.9606 -3.2315 14.3599 C.2 1 BUYT -0.0500 7 C7 -8.0706 -2.6175 15.5626 C.2 1 BUYT 0.1100 8 C8 -7.8533 -3.6153 16.5474 C.2 1 BUYT 0.1415 9 C9 -8.3702 -1.2564 15.7744 C.1 1 BUYT 0.4921 10 N9 -8.6213 -0.1313 15.9133 N.1 1 BUYT -0.5571 11 C1_ -7.7294 -5.6840 13.5809 C.3 1 BUYT 0.6491 12 C2_ -9.1414 -6.2953 13.5003 C.3 1 BUYT 0.2800 13 O2_ -9.1011 -7.7195 13.2635 O.3 1 BUYT -0.6800 14 C3_ -9.7149 -5.6242 12.2657 C.3 1 BUYT 0.2800 15 O3_ -10.7390 -6.4116 11.6639 O.3 1 BUYT -0.6800 16 C4_ -8.4822 -5.4959 11.3800 C.3 1 BUYT 0.2800 17 C5_ -8.5942 -4.3876 10.3324 C.3 1 BUYT 0.2800 18 O5_ -8.8941 -3.1293 10.9373 O.3 1 BUYT -0.6800 19 O1_ -7.3669 -5.2472 12.2593 O.3 1 BUYT -0.5600 20 H2 -7.3902 -5.6089 18.9427 H 1 BUYT 0.1500 21 H3 -7.1292 -6.7846 16.4436 H 1 BUYT 0.1500 22 H6 -8.0834 -2.8035 13.3726 H 1 BUYT 0.1500 23 H1_ -6.9974 -6.4501 13.8624 H 1 BUYT 0.0000 24 H2_ -9.7612 -6.1358 14.3881 H 1 BUYT 0.0000 25 H21 -8.8363 -8.1454 14.0992 H 1 BUYT 0.4000 26 H3_ -10.1290 -4.6459 12.5308 H 1 BUYT 0.0000 27 H31 -10.5049 -7.3419 11.8645 H 1 BUYT 0.4000 28 H4_ -8.2814 -6.4401 10.8577 H 1 BUYT 0.0000 29 H51_ -9.3856 -4.6179 9.6124 H 1 BUYT 0.0000 30 H52_ -7.6436 -4.2772 9.8007 H 1 BUYT 0.0000 31 H5_ -8.9223 -2.4736 10.2181 H 1 BUYT 0.4000 @BOND 1 1 2 1 2 1 8 2 3 2 3 2 4 2 20 1 5 3 4 1 6 3 21 1 7 4 5 1 8 4 8 am 9 5 6 1 10 5 11 1 11 6 7 2 12 6 22 1 13 7 8 1 14 7 9 1 15 9 10 3 16 11 12 1 17 11 19 1 18 11 23 1 19 12 13 1 20 12 14 1 21 12 24 1 22 13 25 1 23 14 15 1 24 14 16 1 25 14 26 1 26 15 27 1 27 16 17 1 28 16 19 1 29 16 28 1 30 17 18 1 31 17 29 1 32 17 30 1 33 18 31 1 @SUBSTRUCTURE 1 BUYT 1 @COMMENT COMMENT 5-BETA-D-RIBOFURANOSYLIMIDAZO(1,2-B)PYRAZOLE-7-CARBONITRILE 9909908381 @MOLECULE BUYTOE10 31 33 1 0 0 SMALL USER_CHARGES @ATOM 1 N1 -9.5576 -3.9542 13.4922 N.3 1 BUYT -0.5531 2 C2 -10.5834 -4.5455 12.7418 C.2 1 BUYT -0.0500 3 C3 -10.5202 -4.1040 11.4689 C.2 1 BUYT -0.1810 4 N4 -9.4536 -3.2221 11.4054 N.3 1 BUYT 0.6006 5 N5 -8.8569 -2.4474 10.4838 N.2 1 BUYT -0.7068 6 C6 -7.8681 -1.8594 11.1796 C.2 1 BUYT 0.1388 7 C7 -7.8237 -2.2521 12.5407 C.2 1 BUYT 0.0190 8 C8 -8.8622 -3.1295 12.6508 C.2 1 BUYT -0.0676 9 C9 -6.9058 -1.8433 13.5428 C.1 1 BUYT 0.5381 10 N9 -6.1423 -1.5296 14.3590 N.1 1 BUYT -0.5571 11 C1_ -9.2996 -4.0573 14.9183 C.3 1 BUYT 0.6491 12 C2_ -10.0134 -2.9423 15.7032 C.3 1 BUYT 0.2800 13 O2_ -9.2810 -1.7226 15.7994 O.3 1 BUYT -0.6800 14 C3_ -10.1806 -3.5995 17.0599 C.3 1 BUYT 0.2800 15 O3_ -8.9236 -3.5009 17.7514 O.3 1 BUYT -0.6800 16 C4_ -10.4818 -5.0452 16.6839 C.3 1 BUYT 0.2800 17 C5_ -11.9721 -5.3038 16.4514 C.3 1 BUYT 0.2800 18 O5_ -12.1706 -6.6747 16.1116 O.3 1 BUYT -0.6800 19 O1_ -9.7969 -5.3110 15.4348 O.3 1 BUYT -0.5600 20 H2 -11.2752 -5.2421 13.1927 H 1 BUYT 0.1500 21 H3 -11.1275 -4.3292 10.6114 H 1 BUYT 0.1500 22 H6 -7.2142 -1.1674 10.6625 H 1 BUYT 0.1500 23 H1_ -8.2187 -4.0400 15.1047 H 1 BUYT 0.0000 24 H2_ -10.9922 -2.7193 15.2630 H 1 BUYT 0.0000 25 H21 -8.5710 -1.8871 16.4558 H 1 BUYT 0.4000 26 H3_ -10.9399 -3.1210 17.6847 H 1 BUYT 0.0000 27 H31 -9.0219 -3.9422 18.6153 H 1 BUYT 0.4000 28 H4_ -10.0858 -5.7557 17.4176 H 1 BUYT 0.0000 29 H51_ -12.3655 -4.7059 15.6237 H 1 BUYT 0.0000 30 H52_ -12.5553 -5.0886 17.3515 H 1 BUYT 0.0000 31 H5_ -11.4740 -6.9010 15.4641 H 1 BUYT 0.4000 @BOND 1 1 11 1 2 1 8 1 3 1 2 1 4 2 20 1 5 2 3 2 6 3 21 1 7 3 4 1 8 4 8 1 9 4 5 1 10 5 6 2 11 6 22 1 12 6 7 1 13 7 9 1 14 7 8 2 15 9 10 3 16 11 23 1 17 11 19 1 18 11 12 1 19 12 24 1 20 12 14 1 21 12 13 1 22 13 25 1 23 14 26 1 24 14 16 1 25 14 15 1 26 15 27 1 27 16 28 1 28 16 19 1 29 16 17 1 30 17 30 1 31 17 29 1 32 17 18 1 33 18 31 1 @SUBSTRUCTURE 1 BUYT 1 @COMMENT COMMENT 1-BETA-D-RIBOFURANOSYLIMIDAZO(1,2-B)PYRAZOLE-7-CARBONITRILE 9909908381 @MOLECULE BUYXEY10 38 37 1 0 0 SMALL USER_CHARGES @ATOM 1 O1 -9.7286 -5.3749 18.8990 O.2 1 UNCH -0.5700 2 C1 -8.5493 -5.4824 18.5957 C.2 1 UNCH 0.5700 3 N1 -8.0223 -5.1652 17.3767 N.3 1 UNCH -0.7301 4 C2 -8.8368 -4.6963 16.2649 C.3 1 UNCH 0.3611 5 C3 -8.2294 -5.2840 14.9775 C.2 1 UNCH 0.5690 6 O2 -7.0354 -5.5637 14.8835 O.2 1 UNCH -0.5700 7 C4 -8.8545 -3.1654 16.1510 C.3 1 UNCH 0.0000 8 C5 -9.6158 -2.5017 17.2961 C.3 1 UNCH 0.2300 9 S1 -9.6855 -0.6877 17.0937 S.3 1 UNCH -0.4600 10 C6 -10.9584 -0.5726 15.8119 C.3 1 UNCH 0.2300 11 N2 -9.1193 -5.4243 13.9375 N.3 1 UNCH -0.7301 12 C7 -8.6913 -5.8229 12.5928 C.3 1 UNCH 0.3611 13 C8 -9.7325 -6.7445 11.9252 C.3 1 UNCH 0.0000 14 C9 -9.9706 -8.0073 12.7625 C.3 1 UNCH 0.0000 15 C10 -9.3043 -7.1575 10.5129 C.3 1 UNCH 0.0000 16 C11 -8.5220 -4.5156 11.8150 C.2 1 UNCH 0.6590 17 O3 -7.4801 -4.5303 10.9612 O.3 1 UNCH -0.6500 18 O4 -9.2454 -3.5324 11.8971 O.2 1 UNCH -0.5700 19 H1 -9.3123 -2.8914 15.1929 H 1 UNCH 0.0000 20 H2 -10.6886 -6.2105 11.8429 H 1 UNCH 0.0000 21 H3 -7.7833 -5.8515 19.2977 H 1 UNCH 0.0600 22 H4 -7.4786 -3.6370 10.5578 H 1 UNCH 0.5000 23 H5 -10.6935 -8.6683 12.2721 H 1 UNCH 0.0000 24 H6 -10.3740 -7.7616 13.7501 H 1 UNCH 0.0000 25 H7 -7.0373 -5.3355 17.1918 H 1 UNCH 0.3700 26 H8 -9.8569 -5.0829 16.3780 H 1 UNCH 0.0000 27 H9 -7.7162 -6.3188 12.6625 H 1 UNCH 0.0000 28 H10 -10.0558 -5.0487 14.0328 H 1 UNCH 0.3700 29 H11 -7.8232 -2.7885 16.1225 H 1 UNCH 0.0000 30 H12 -9.1070 -2.6890 18.2463 H 1 UNCH 0.0000 31 H13 -10.6045 -1.0012 14.8716 H 1 UNCH 0.0000 32 H14 -9.2466 -6.2927 9.8448 H 1 UNCH 0.0000 33 H15 -10.6339 -2.8951 17.3821 H 1 UNCH 0.0000 34 H16 -9.0410 -8.5690 12.9044 H 1 UNCH 0.0000 35 H17 -11.1947 0.4809 15.6393 H 1 UNCH 0.0000 36 H18 -11.8709 -1.0825 16.1314 H 1 UNCH 0.0000 37 H19 -10.0274 -7.8544 10.0754 H 1 UNCH 0.0000 38 H20 -8.3254 -7.6488 10.5229 H 1 UNCH 0.0000 @BOND 1 1 2 2 2 2 3 am 3 2 21 1 4 3 4 1 5 3 25 1 6 4 5 1 7 4 7 1 8 4 26 1 9 5 6 2 10 5 11 am 11 7 8 1 12 7 19 1 13 7 29 1 14 8 9 1 15 8 30 1 16 8 33 1 17 9 10 1 18 10 31 1 19 10 35 1 20 10 36 1 21 11 12 1 22 11 28 1 23 12 13 1 24 12 16 1 25 12 27 1 26 13 14 1 27 13 15 1 28 13 20 1 29 14 23 1 30 14 24 1 31 14 34 1 32 15 32 1 33 15 37 1 34 15 38 1 35 16 17 1 36 16 18 2 37 17 22 1 @SUBSTRUCTURE 1 UNCH 1 @COMMENT COMMENT N-FORMYL-L-METHIONYL-L-VALINE PEPSEQ A=2 MET*-VAL 9909908381 @MOLECULE BYITOT02 28 29 1 0 0 SMALL USER_CHARGES @ATOM 1 O1 -10.7802 -6.6007 15.6683 O.3 1 BUYX -0.2870 2 S2 -10.8597 -4.9400 15.5673 S.3 1 BUYX -0.1340 3 C3 -10.1770 -4.7626 13.9213 C.2 1 BUYX 0.6410 4 N4 -10.4122 -5.7800 12.9957 N.3 1 BUYX -0.7882 5 C5 -10.7551 -7.1575 13.3627 C.3 1 BUYX 0.3691 6 C6 -11.5456 -7.2447 14.6584 C.3 1 BUYX 0.2800 7 N7 -9.4942 -3.7108 13.5661 N.2 1 BUYX -0.6610 8 C8 -9.3196 -2.6898 14.4630 C.2 1 BUYX 0.6948 9 O9 -10.1842 -1.8595 14.7199 O.2 1 BUYX -0.5700 10 C10 -7.9707 -2.5824 15.1002 C.2 1 BUYX 0.0862 11 C11 -7.7568 -1.6054 16.0820 C.2 1 BUYX -0.1500 12 C12 -6.5088 -1.4874 16.6968 C.2 1 BUYX -0.1500 13 C13 -5.4693 -2.3431 16.3339 C.2 1 BUYX -0.1500 14 C14 -5.6736 -3.3168 15.3564 C.2 1 BUYX -0.1500 15 C15 -6.9208 -3.4380 14.7391 C.2 1 BUYX -0.1500 16 C16 -9.9910 -5.5919 11.6111 C.3 1 BUYX 0.3691 17 H51 -9.8177 -7.7164 13.4722 H 1 BUYX 0.0000 18 H52 -11.3354 -7.6345 12.5647 H 1 BUYX 0.0000 19 H61 -11.6748 -8.2929 14.9470 H 1 BUYX 0.0000 20 H62 -12.5458 -6.8020 14.5662 H 1 BUYX 0.0000 21 H11 -8.5631 -0.9342 16.3717 H 1 BUYX 0.1500 22 H12 -6.3494 -0.7281 17.4584 H 1 BUYX 0.1500 23 H13 -4.4978 -2.2502 16.8135 H 1 BUYX 0.1500 24 H14 -4.8611 -3.9815 15.0738 H 1 BUYX 0.1500 25 H15 -7.0617 -4.1988 13.9759 H 1 BUYX 0.1500 26 H161 -8.9011 -5.6621 11.5333 H 1 BUYX 0.0000 27 H162 -10.4279 -6.3487 10.9508 H 1 BUYX 0.0000 28 H163 -10.3126 -4.6157 11.2322 H 1 BUYX 0.0000 @BOND 1 1 2 1 2 1 6 1 3 2 3 1 4 3 4 am 5 3 7 2 6 4 5 1 7 4 16 1 8 5 6 1 9 5 17 1 10 5 18 1 11 6 19 1 12 6 20 1 13 7 8 am 14 8 9 2 15 8 10 1 16 10 11 2 17 10 15 1 18 11 12 1 19 11 21 1 20 12 13 2 21 12 22 1 22 13 14 1 23 13 23 1 24 14 15 2 25 14 24 1 26 15 25 1 27 16 26 1 28 16 27 1 29 16 28 1 @SUBSTRUCTURE 1 BUYX 1 @COMMENT COMMENT 3-BENZOYLIMINO-4-METHYL-1,2,4-OXATHIAZANE (NEUTRON STUDY, A 9909908391 @MOLECULE CALXES20 27 26 1 0 0 SMALL USER_CHARGES @ATOM 1 N1 -11.0301 -5.7778 13.6573 N.3 1 CALX -0.8530 2 C1 -11.4181 -4.4263 14.1100 C.3 1 CALX 0.5640 3 C2 -12.1776 -4.5559 15.4208 C.3 1 CALX 0.0000 4 C3 -10.2196 -3.4601 14.2346 C.2 1 CALX 0.5690 5 O1 -10.1513 -2.4451 13.5436 O.2 1 CALX -0.5700 6 N2 -9.2557 -3.7975 15.1535 N.3 1 CALX -0.7301 7 C4 -7.9953 -3.0640 15.2844 C.3 1 CALX 0.3611 8 C5 -6.9074 -4.1344 15.2311 C.2 1 CALX 0.5690 9 O2 -6.4894 -4.6901 16.2427 O.2 1 CALX -0.5700 10 N3 -6.6676 -4.5871 13.9443 N.3 1 CALX -0.7301 11 C6 -6.7763 -6.0297 13.6990 C.3 1 CALX 0.1941 12 C7 -8.2600 -6.4126 13.5839 C.2 1 CALX 0.9060 13 O3 -8.9180 -6.6602 14.6466 O.2 1 CALX -0.9000 14 O4 -8.8445 -6.1999 12.4741 O.3 1 CALX -0.9000 15 H1 -10.3866 -6.2571 14.3383 H 1 CALX 0.4500 16 H2 -11.7661 -6.4369 13.4171 H 1 CALX 0.4500 17 H3 -10.3569 -5.7559 12.8470 H 1 CALX 0.4500 18 H4 -12.4769 -3.5698 15.7923 H 1 CALX 0.0000 19 H5 -11.5704 -5.0299 16.1999 H 1 CALX 0.0000 20 H6 -13.0842 -5.1564 15.2900 H 1 CALX 0.0000 21 H7 -12.0832 -4.0328 13.3334 H 1 CALX 0.0000 22 H8 -9.2651 -4.7238 15.5868 H 1 CALX 0.3700 23 H9 -7.9774 -2.5666 16.2573 H 1 CALX 0.0000 24 H10 -7.8665 -2.3323 14.4828 H 1 CALX 0.0000 25 H11 -6.9510 -4.0019 13.1671 H 1 CALX 0.3700 26 H12 -6.3074 -6.5857 14.5167 H 1 CALX 0.0000 27 H13 -6.2530 -6.2500 12.7642 H 1 CALX 0.0000 @BOND 1 1 2 1 2 1 15 1 3 1 16 1 4 1 17 1 5 2 3 1 6 2 4 1 7 2 21 1 8 3 18 1 9 3 19 1 10 3 20 1 11 4 5 2 12 4 6 am 13 6 7 1 14 6 22 1 15 7 8 1 16 7 23 1 17 7 24 1 18 8 9 2 19 8 10 am 20 10 11 1 21 10 25 1 22 11 12 1 23 11 26 1 24 11 27 1 25 12 13 2 26 12 14 1 @SUBSTRUCTURE 1 CALX 1 @COMMENT COMMENT L-ALANYL-GLYCYL-GLYCINE MONOHYDRATE PEPSEQ A=3 ALA-GLY-GLY 9909908391 @MOLECULE CEFMEN 50 53 1 0 0 SMALL USER_CHARGES @ATOM 1 S1 2.6953 9.2428 7.3249 S.3 1 CEFM -0.4470 2 S2 6.3237 10.2615 14.7206 S.3 1 CEFM -0.0800 3 S3 0.6005 6.9648 3.3861 S.3 1 CEFM -0.2860 4 O1 6.7044 7.2131 6.9152 O.2 1 CEFM -0.5700 5 O2 5.5381 5.6730 4.4387 O.2 1 CEFM -0.5700 6 O3 5.2428 7.5926 3.3261 O.3 1 CEFM -0.6500 7 O4 3.7379 8.8625 10.9700 O.2 1 CEFM -0.5700 8 O5 4.8064 11.6795 8.9110 O.3 1 CEFM -0.2170 9 N1 4.3857 7.3738 6.5985 N.3 1 CEFM -0.3940 10 N2 5.2248 8.9943 9.2207 N.3 1 CEFM -0.6550 11 N3 5.3230 11.8384 10.2033 N.2 1 CEFM -0.5130 12 N4 6.3359 11.9605 12.8037 N.2 1 CEFM -0.5653 13 N5 7.3187 12.7358 14.7623 N.3 1 CEFM -0.8840 14 N6 -0.0279 4.3286 3.7251 N.3 1 CEFM 0.3140 15 N7 0.5276 3.1608 4.0926 N.2 1 CEFM -0.4180 16 N8 1.7995 3.4456 4.3417 N.2 1 CEFM 0.0000 17 N9 2.0555 4.7817 4.1412 N.2 1 CEFM -0.3381 18 C1 1.8575 8.5464 5.8679 C.3 1 CEFM 0.3682 19 C2 2.7809 7.7991 4.9179 C.2 1 CEFM -0.2764 20 C3 3.9923 7.3215 5.2997 C.2 1 CEFM 0.1234 21 C4 3.5282 7.6806 7.7186 C.3 1 CEFM 0.4420 22 C5 4.8199 7.7137 8.5921 C.3 1 CEFM 0.2780 23 C6 5.5564 7.3503 7.2646 C.2 1 CEFM 0.5770 24 C7 4.9742 6.7465 4.3390 C.2 1 CEFM 0.7056 25 C8 4.6283 9.4538 10.3752 C.2 1 CEFM 0.6300 26 C9 5.2109 10.7580 10.9270 C.2 1 CEFM 0.5360 27 C10 4.8408 12.9421 8.2549 C.3 1 CEFM 0.2800 28 C11 5.7045 10.8162 12.3068 C.2 1 CEFM 0.1412 29 C12 5.6202 9.7890 13.2314 C.2 1 CEFM -0.1100 30 C13 6.6978 11.7926 14.0491 C.2 1 CEFM 0.4621 31 C14 2.2661 7.6963 3.4930 C.3 1 CEFM 0.3682 32 C15 0.9168 5.3119 3.7633 C.2 1 CEFM 0.2425 33 C16 -1.4179 4.3999 3.3734 C.3 1 CEFM 0.2556 34 H11 1.3968 9.3940 5.3496 H 1 CEFM 0.0000 35 H12 1.0564 7.8853 6.2147 H 1 CEFM 0.0000 36 H31 5.9576 7.1247 2.8438 H 1 CEFM 0.5000 37 H41 2.8515 6.8586 7.9805 H 1 CEFM 0.0000 38 H51 4.8746 6.8928 9.3189 H 1 CEFM 0.0000 39 H21 5.8851 9.6198 8.7645 H 1 CEFM 0.3700 40 H103 5.8714 13.3030 8.1824 H 1 CEFM 0.0000 41 H121 5.1840 8.8060 13.1222 H 1 CEFM 0.1500 42 H510 7.5205 13.6300 14.3342 H 1 CEFM 0.4000 43 H520 7.5911 12.5972 15.7249 H 1 CEFM 0.4000 44 H141 2.9115 7.1131 2.8322 H 1 CEFM 0.0000 45 H142 2.2110 8.7049 3.0681 H 1 CEFM 0.0000 46 H1 4.4386 12.8177 7.2462 H 1 CEFM 0.0000 47 H2 4.2232 13.6663 8.7949 H 1 CEFM 0.0000 48 H4 -1.9223 5.0712 4.0726 H 1 CEFM 0.0000 49 H5 -1.5027 4.7731 2.3499 H 1 CEFM 0.0000 50 H6 -1.8640 3.4037 3.4364 H 1 CEFM 0.0000 @BOND 1 1 18 1 2 1 21 1 3 2 29 1 4 2 30 1 5 3 31 1 6 3 32 1 7 4 23 2 8 5 24 2 9 6 24 1 10 6 36 1 11 7 25 2 12 8 11 1 13 8 27 1 14 9 20 1 15 9 21 1 16 9 23 am 17 10 22 1 18 10 25 am 19 10 39 1 20 11 26 2 21 12 28 1 22 12 30 2 23 13 30 am 24 13 42 1 25 13 43 1 26 14 15 1 27 14 32 am 28 14 33 1 29 15 16 2 30 16 17 1 31 17 32 2 32 18 19 1 33 18 34 1 34 18 35 1 35 19 20 2 36 19 31 1 37 20 24 1 38 21 22 1 39 21 37 1 40 22 23 1 41 22 38 1 42 25 26 1 43 26 28 1 44 27 40 1 45 27 46 1 46 27 47 1 47 28 29 2 48 29 41 1 49 31 44 1 50 31 45 1 51 33 48 1 52 33 49 1 53 33 50 1 @SUBSTRUCTURE 1 CEFM 1 @COMMENT COMMENT 7BETA-(2-(2-AMINOTHIAZOL-4-YL)-(Z)-2-METHOXYIMINOACETAMIDO) 9909908391 @MOLECULE CEWVIJ10 30 31 1 0 0 SMALL USER_CHARGES @ATOM 1 O1 -10.1161 -2.8136 15.4766 O.2 1 UNCH -0.5700 2 O2 -6.9427 -2.0567 12.1869 O.2 1 UNCH -0.5700 3 N1 -8.5412 -2.4068 13.8452 N.3 1 UNCH -0.4201 4 N2 -9.4518 -4.6013 14.1855 N.3 1 UNCH -0.4231 5 N3 -7.1805 -4.9383 11.5622 N.3 1 UNCH 0.0332 6 N4 -8.5554 -6.2980 12.6656 N.2 1 UNCH -0.5653 7 C1 -9.4168 -3.2535 14.5588 C.2 1 UNCH 0.6900 8 C2 -8.6454 -5.0309 13.1579 C.2 1 UNCH 0.2902 9 C3 -7.8160 -4.1789 12.5000 C.2 1 UNCH -0.2366 10 C4 -7.7033 -2.7989 12.7992 C.2 1 UNCH 0.7150 11 C5 -7.6610 -6.2148 11.7006 C.2 1 UNCH 0.0365 12 C6 -8.5211 -1.0154 14.2509 C.3 1 UNCH 0.3001 13 C7 -10.3311 -5.5364 14.8842 C.3 1 UNCH 0.3001 14 C8 -9.5916 -6.4232 15.9050 C.3 1 UNCH 0.0000 15 C9 -10.5431 -7.4899 16.4500 C.3 1 UNCH 0.0000 16 C10 -9.0096 -5.6070 17.0605 C.3 1 UNCH 0.0000 17 H1 -6.4900 -4.6149 10.8966 H 1 UNCH 0.2700 18 H2 -7.3242 -7.0316 11.0754 H 1 UNCH 0.1500 19 H3 -8.2273 -0.9571 15.3042 H 1 UNCH 0.0000 20 H4 -9.5303 -0.6016 14.1535 H 1 UNCH 0.0000 21 H5 -7.8307 -0.4136 13.6549 H 1 UNCH 0.0000 22 H6 -11.1313 -4.9818 15.3891 H 1 UNCH 0.0000 23 H7 -10.8225 -6.1601 14.1262 H 1 UNCH 0.0000 24 H8 -8.7619 -6.9381 15.4051 H 1 UNCH 0.0000 25 H9 -10.9354 -8.1121 15.6386 H 1 UNCH 0.0000 26 H10 -11.3929 -7.0361 16.9714 H 1 UNCH 0.0000 27 H11 -10.0260 -8.1496 17.1549 H 1 UNCH 0.0000 28 H12 -8.2518 -4.9018 16.7052 H 1 UNCH 0.0000 29 H13 -8.5266 -6.2625 17.7932 H 1 UNCH 0.0000 30 H14 -9.7894 -5.0390 17.5788 H 1 UNCH 0.0000 @BOND 1 1 7 2 2 2 10 2 3 3 7 am 4 3 10 am 5 3 12 1 6 4 7 am 7 4 8 1 8 4 13 1 9 5 9 1 10 5 11 am 11 5 17 1 12 6 8 1 13 6 11 2 14 8 9 2 15 9 10 1 16 11 18 1 17 12 19 1 18 12 20 1 19 12 21 1 20 13 14 1 21 13 22 1 22 13 23 1 23 14 15 1 24 14 16 1 25 14 24 1 26 15 25 1 27 15 26 1 28 15 27 1 29 16 28 1 30 16 29 1 31 16 30 1 @SUBSTRUCTURE 1 UNCH 1 @COMMENT COMMENT 3-ISOBUTYL-1-METHYLXANTHINE 9909908391 @MOLECULE CILDOQ 23 22 1 0 0 SMALL USER_CHARGES @ATOM 1 S1 -2.2568 7.2027 5.3458 S.2 1 UNCH -0.3800 2 O1 2.3000 2.7302 4.7466 O.3 1 UNCH -0.6500 3 O2 3.5057 3.3634 2.9194 O.2 1 UNCH -0.5700 4 O3 1.3643 6.7038 -0.7017 O.3 1 UNCH -0.6500 5 O4 2.3114 7.9704 0.8745 O.2 1 UNCH -0.5700 6 N1 -0.1225 5.8558 4.5503 N.3 1 UNCH -0.3680 7 N2 0.7035 4.7679 4.5211 N.2 1 UNCH -0.5120 8 N3 -1.5672 4.7377 5.9650 N.3 1 UNCH -0.8000 9 C1 -1.2724 5.8699 5.2884 C.2 1 UNCH 0.5000 10 C2 1.7490 4.8078 3.7390 C.2 1 UNCH 0.3890 11 C3 2.6311 3.5544 3.7386 C.2 1 UNCH 0.7200 12 C4 2.1688 5.9188 2.8103 C.3 1 UNCH 0.0610 13 C5 1.4901 5.7515 1.4567 C.3 1 UNCH 0.0610 14 C6 1.7845 6.9182 0.5583 C.2 1 UNCH 0.6590 15 H1 0.0887 6.7045 4.0337 H 1 UNCH 0.3700 16 H2 -0.9555 3.9403 5.8779 H 1 UNCH 0.3700 17 H3 -2.4034 4.6757 6.5296 H 1 UNCH 0.3700 18 H4 1.5381 3.1166 5.2350 H 1 UNCH 0.5000 19 H5 1.9375 6.8896 3.2597 H 1 UNCH 0.0000 20 H6 3.2587 5.9039 2.6924 H 1 UNCH 0.0000 21 H7 0.4035 5.6785 1.5758 H 1 UNCH 0.0000 22 H8 1.8479 4.8354 0.9733 H 1 UNCH 0.0000 23 H9 1.6037 7.5221 -1.1864 H 1 UNCH 0.5000 @BOND 1 1 9 2 2 2 11 1 3 2 18 1 4 3 11 2 5 4 14 1 6 4 23 1 7 5 14 2 8 6 7 1 9 6 9 1 10 6 15 1 11 7 10 2 12 8 9 1 13 8 16 1 14 8 17 1 15 10 11 1 16 10 12 1 17 12 13 1 18 12 19 1 19 12 20 1 20 13 14 1 21 13 21 1 22 13 22 1 @SUBSTRUCTURE 1 UNCH 1 @COMMENT COMMENT ALPHA-KETOGLUTARIC ACID THIOSEMICARBAZONE 9909908391 @MOLECULE CIMRUL10 29 30 1 0 0 SMALL USER_CHARGES @ATOM 1 CL1 -13.3812 -3.3016 15.6772 CL 1 UNCH -0.2273 2 O1 -9.7183 -6.1476 12.5329 O.2 1 UNCH -0.5700 3 O2 -11.7566 -2.8770 12.5021 O.2 1 UNCH -0.5700 4 O3 -10.2350 -2.2538 14.1165 O.3 1 UNCH -0.4300 5 N1 -9.8814 -5.0392 14.5372 N.3 1 UNCH -0.5790 6 C1 -11.1726 -4.4243 14.2533 C.3 1 UNCH 0.1490 7 C2 -12.2621 -4.5836 15.3039 C.3 1 UNCH 0.1273 8 C3 -12.3838 -5.3190 14.0135 C.3 1 UNCH -0.2000 9 C4 -9.2426 -5.8505 13.6221 C.2 1 UNCH 0.5438 10 C5 -7.8900 -6.3388 14.0066 C.2 1 UNCH 0.0862 11 C6 -6.9711 -6.6150 12.9862 C.2 1 UNCH -0.1500 12 C7 -5.6903 -7.0727 13.2993 C.2 1 UNCH -0.1500 13 C8 -5.3260 -7.2656 14.6312 C.2 1 UNCH -0.1500 14 C9 -6.2422 -7.0093 15.6514 C.2 1 UNCH -0.1500 15 C10 -7.5252 -6.5500 15.3430 C.2 1 UNCH -0.1500 16 C11 -11.1019 -3.1148 13.5075 C.2 1 UNCH 0.7200 17 C12 -10.1400 -0.9889 13.4627 C.3 1 UNCH 0.2800 18 H1 -12.2304 -6.3915 14.0144 H 1 UNCH 0.1000 19 H2 -13.1201 -4.9918 13.2873 H 1 UNCH 0.1000 20 H3 -12.0463 -5.1592 16.1946 H 1 UNCH 0.1000 21 H4 -9.3744 -4.6900 15.3409 H 1 UNCH 0.3700 22 H5 -7.2514 -6.4721 11.9439 H 1 UNCH 0.1500 23 H6 -4.9798 -7.2827 12.5034 H 1 UNCH 0.1500 24 H7 -4.3290 -7.6265 14.8734 H 1 UNCH 0.1500 25 H8 -5.9581 -7.1787 16.6875 H 1 UNCH 0.1500 26 H9 -8.2299 -6.3931 16.1539 H 1 UNCH 0.1500 27 H10 -11.1100 -0.4818 13.4643 H 1 UNCH 0.0000 28 H11 -9.4277 -0.3731 14.0188 H 1 UNCH 0.0000 29 H12 -9.7668 -1.1114 12.4410 H 1 UNCH 0.0000 @BOND 1 1 7 1 2 2 9 2 3 3 16 2 4 4 16 1 5 4 17 1 6 5 6 1 7 5 9 am 8 5 21 1 9 6 7 1 10 6 8 1 11 6 16 1 12 7 8 1 13 7 20 1 14 8 18 1 15 8 19 1 16 9 10 1 17 10 11 2 18 10 15 1 19 11 12 1 20 11 22 1 21 12 13 2 22 12 23 1 23 13 14 1 24 13 24 1 25 14 15 2 26 14 25 1 27 15 26 1 28 17 27 1 29 17 28 1 30 17 29 1 @SUBSTRUCTURE 1 UNCH 1 @COMMENT COMMENT (E)-DL-1-BENZAMIDO-1-METHOXYCARBONYL-2-CHLOROCYCLOPROPANE 9909908391 @MOLECULE CIPVOM 26 27 1 0 0 SMALL USER_CHARGES @ATOM 1 N11 -8.9585 -5.1336 13.9910 N.2 1 CIPV -0.1260 2 N21 -8.5731 -6.3011 14.3496 N.2 1 CIPV -0.0620 3 N31 -7.7744 -6.1648 15.4796 N.3 1 CIPV -0.3781 4 N41 -7.6409 -4.8644 15.7230 N.3 1 CIPV 0.7096 5 N51 -7.0061 -4.1181 16.6119 N.2 1 CIPV -0.7068 6 C61 -7.3782 -2.8753 16.2358 C.2 1 CIPV 0.1078 7 C71 -8.2589 -2.8878 15.0931 C.2 1 CIPV -0.0860 8 C711 -8.3844 -4.2258 14.8154 C.2 1 CIPV -0.0256 9 C311 -6.8887 -7.2044 15.8941 C.3 1 CIPV 0.3001 10 C611 -6.8808 -1.6914 16.9841 C.3 1 CIPV 0.1810 11 O721 -8.6827 -0.6076 14.7381 O.2 1 CIPV -0.5700 12 C731 -8.8638 -1.7724 14.4051 C.2 1 CIPV 0.8060 13 O741 -9.6468 -2.1573 13.3580 O.3 1 CIPV -0.4300 14 C751 -10.2664 -1.0783 12.6497 C.3 1 CIPV 0.2800 15 C761 -11.0965 -1.6663 11.5254 C.3 1 CIPV 0.0000 16 H311 -5.9920 -7.1856 15.2687 H 1 CIPV 0.0000 17 H321 -7.3901 -8.1707 15.7901 H 1 CIPV 0.0000 18 H331 -6.6129 -7.0574 16.9420 H 1 CIPV 0.0000 19 H611 -6.3122 -1.0321 16.3208 H 1 CIPV 0.0000 20 H621 -7.7185 -1.1263 17.4047 H 1 CIPV 0.0000 21 H631 -6.2246 -1.9855 17.8098 H 1 CIPV 0.0000 22 H751 -10.9126 -0.5119 13.3296 H 1 CIPV 0.0000 23 H752 -9.4968 -0.4178 12.2348 H 1 CIPV 0.0000 24 H761 -11.8574 -2.3461 11.9230 H 1 CIPV 0.0000 25 H762 -11.5920 -0.8776 10.9525 H 1 CIPV 0.0000 26 H763 -10.4675 -2.2536 10.8484 H 1 CIPV 0.0000 @BOND 1 1 8 1 2 1 2 2 3 2 3 1 4 3 9 1 5 3 4 1 6 4 8 1 7 4 5 1 8 5 6 2 9 6 10 1 10 6 7 1 11 7 12 1 12 7 8 2 13 9 18 1 14 9 17 1 15 9 16 1 16 10 21 1 17 10 20 1 18 10 19 1 19 11 12 2 20 12 13 1 21 13 14 1 22 14 23 1 23 14 22 1 24 14 15 1 25 15 26 1 26 15 25 1 27 15 24 1 @SUBSTRUCTURE 1 CIPV 1 @COMMENT COMMENT 3,6-DIMETHYL-3H-PYRAZOLO(1,5-D)TETRAZOLE-7-CARBOXYLIC ACID 9909908391 @MOLECULE CITNOI10 28 28 1 0 0 SMALL USER_CHARGES @ATOM 1 S1 -8.2858 -2.1652 13.2415 S.3 1 CITK -0.3710 2 O1 -5.7911 -1.8705 13.9622 O.2 1 CITK -0.5700 3 O2 -7.9548 -5.0294 15.8535 O.2 1 CITK -0.5700 4 N1 -7.5471 -5.0816 13.6046 N.3 1 CITK -0.7301 5 C1 -8.7473 -1.4364 15.8667 C.3 1 CITK 0.0000 6 C2 -8.5360 -0.8581 14.4779 C.3 1 CITK 0.2300 7 C3 -6.6701 -2.6948 13.7274 C.2 1 CITK 0.6500 8 C4 -6.3941 -4.2006 13.7001 C.3 1 CITK 0.3611 9 C5 -8.2483 -5.4390 14.7361 C.2 1 CITK 0.5438 10 C6 -9.4353 -6.3141 14.5376 C.2 1 CITK 0.0862 11 C7 -9.5203 -7.2249 13.4765 C.2 1 CITK -0.1500 12 C8 -10.6567 -8.0250 13.3332 C.2 1 CITK -0.1500 13 C9 -11.7042 -7.9239 14.2488 C.2 1 CITK -0.1500 14 C10 -11.6171 -7.0299 15.3152 C.2 1 CITK -0.1500 15 C11 -10.4833 -6.2294 15.4630 C.2 1 CITK -0.1500 16 H1 -7.9119 -5.3013 12.6880 H 1 CITK 0.3700 17 H2 -9.6032 -2.1194 15.8916 H 1 CITK 0.0000 18 H3 -7.8628 -1.9739 16.2232 H 1 CITK 0.0000 19 H4 -8.9485 -0.6284 16.5780 H 1 CITK 0.0000 20 H5 -7.6922 -0.1611 14.4720 H 1 CITK 0.0000 21 H6 -9.4256 -0.2912 14.1847 H 1 CITK 0.0000 22 H7 -5.8283 -4.4536 14.6033 H 1 CITK 0.0000 23 H8 -5.7695 -4.4060 12.8246 H 1 CITK 0.0000 24 H9 -8.7042 -7.3461 12.7709 H 1 CITK 0.1500 25 H10 -10.7224 -8.7354 12.5125 H 1 CITK 0.1500 26 H11 -12.5865 -8.5497 14.1368 H 1 CITK 0.1500 27 H12 -12.4294 -6.9578 16.0343 H 1 CITK 0.1500 28 H13 -10.4188 -5.5367 16.2999 H 1 CITK 0.1500 @BOND 1 1 6 1 2 1 7 1 3 2 7 2 4 3 9 2 5 4 8 1 6 4 9 am 7 4 16 1 8 5 6 1 9 5 17 1 10 5 18 1 11 5 19 1 12 6 20 1 13 6 21 1 14 7 8 1 15 8 22 1 16 8 23 1 17 9 10 1 18 10 11 2 19 10 15 1 20 11 12 1 21 11 24 1 22 12 13 2 23 12 25 1 24 13 14 1 25 13 26 1 26 14 15 2 27 14 27 1 28 15 28 1 @SUBSTRUCTURE 1 CITK 1 @COMMENT COMMENT N-BENZOYLGLYCINE ETHYL-THIOL ESTER PEPSEQ A=1 GLY* 9909908391 @MOLECULE CITPEA10 31 31 1 0 0 SMALL USER_CHARGES @ATOM 1 S1 -10.2512 -4.4848 12.0531 S.3 1 UNCH -0.3710 2 S2 -8.8691 -7.1021 11.3648 S.2 1 UNCH -0.3800 3 O1 -6.9114 -5.4878 14.8574 O.2 1 UNCH -0.5700 4 N1 -9.1792 -5.1873 14.8391 N.3 1 UNCH -0.7301 5 C1 -7.7655 -3.2540 11.8841 C.3 1 UNCH 0.0000 6 C2 -8.9673 -3.6694 11.0553 C.3 1 UNCH 0.2300 7 C3 -9.4500 -6.0048 12.5022 C.2 1 UNCH 0.4600 8 C4 -9.4567 -6.3558 14.0062 C.3 1 UNCH 0.3611 9 C5 -10.7946 -6.9761 14.4078 C.3 1 UNCH 0.0000 10 C6 -7.8935 -4.8286 15.1772 C.2 1 UNCH 0.5438 11 C7 -7.7340 -3.5838 15.9784 C.2 1 UNCH 0.0862 12 C8 -8.6377 -2.5163 15.8932 C.2 1 UNCH -0.1500 13 C9 -8.4368 -1.3681 16.6638 C.2 1 UNCH -0.1500 14 C10 -7.3340 -1.2785 17.5130 C.2 1 UNCH -0.1500 15 C11 -6.4231 -2.3311 17.5890 C.2 1 UNCH -0.1500 16 C12 -6.6191 -3.4794 16.8201 C.2 1 UNCH -0.1500 17 H1 -9.9610 -4.6161 15.1279 H 1 UNCH 0.3700 18 H2 -8.0544 -2.5922 12.7068 H 1 UNCH 0.0000 19 H3 -7.2361 -4.1181 12.2957 H 1 UNCH 0.0000 20 H4 -7.0546 -2.7063 11.2562 H 1 UNCH 0.0000 21 H5 -8.6611 -4.3049 10.2196 H 1 UNCH 0.0000 22 H6 -9.4217 -2.7740 10.6180 H 1 UNCH 0.0000 23 H7 -8.6689 -7.0953 14.1981 H 1 UNCH 0.0000 24 H8 -11.0158 -7.8657 13.8090 H 1 UNCH 0.0000 25 H9 -11.6229 -6.2714 14.2746 H 1 UNCH 0.0000 26 H10 -10.7813 -7.2710 15.4628 H 1 UNCH 0.0000 27 H11 -9.4838 -2.5431 15.2137 H 1 UNCH 0.1500 28 H12 -9.1352 -0.5374 16.5951 H 1 UNCH 0.1500 29 H13 -7.1782 -0.3827 18.1096 H 1 UNCH 0.1500 30 H14 -5.5577 -2.2577 18.2431 H 1 UNCH 0.1500 31 H15 -5.9011 -4.2954 16.8793 H 1 UNCH 0.1500 @BOND 1 1 6 1 2 1 7 1 3 2 7 2 4 3 10 2 5 4 8 1 6 4 10 am 7 4 17 1 8 5 6 1 9 5 18 1 10 5 19 1 11 5 20 1 12 6 21 1 13 6 22 1 14 7 8 1 15 8 9 1 16 8 23 1 17 9 24 1 18 9 25 1 19 9 26 1 20 10 11 1 21 11 12 2 22 11 16 1 23 12 13 1 24 12 27 1 25 13 14 2 26 13 28 1 27 14 15 1 28 14 29 1 29 15 16 2 30 15 30 1 31 16 31 1 @SUBSTRUCTURE 1 UNCH 1 @COMMENT COMMENT N-BENZOYL-DL-ALANINE ETHYL DITHIOESTER PEPSEQ A=1 ALA* 9909908391 @MOLECULE CIVCEP02 36 39 1 0 0 SMALL USER_CHARGES @ATOM 1 O1 -9.7086 -3.4361 11.7805 O.2 1 UNCH -0.5700 2 O2 -6.1527 -4.6499 13.2595 O.3 1 UNCH -0.2960 3 N1 -8.8278 -5.2668 12.8172 N.3 1 UNCH -0.4201 4 C1 -9.6565 -4.1676 12.7731 C.2 1 UNCH 0.6900 5 C2 -7.9181 -5.4952 11.7008 C.3 1 UNCH 0.3951 6 C3 -6.5490 -4.9075 11.9058 C.3 1 UNCH -0.0470 7 C4 -6.3183 -3.5035 12.4104 C.3 1 UNCH -0.0520 8 H1 -7.8102 -6.5740 11.5385 H 1 UNCH 0.0000 9 H2 -8.3395 -5.0837 10.7769 H 1 UNCH 0.0000 10 H3 -5.8153 -5.3297 11.2311 H 1 UNCH 0.1000 11 H4 -5.4211 -2.9850 12.0950 H 1 UNCH 0.1000 12 H5 -7.1600 -2.8507 12.6024 H 1 UNCH 0.1000 13 N1A -10.4416 -3.9477 13.8839 N.3 1 UNCH -0.4201 14 C1B -8.8128 -6.1676 13.8599 C.2 1 UNCH 0.6900 15 C1A -10.4859 -4.7995 14.9653 C.2 1 UNCH 0.6900 16 C2A -11.2713 -2.7489 13.9106 C.3 1 UNCH 0.3951 17 O1B -8.1272 -7.1933 13.8278 O.2 1 UNCH -0.5700 18 N1B -9.6275 -5.8769 14.9316 N.3 1 UNCH -0.4201 19 O1A -11.2713 -4.6183 15.8999 O.2 1 UNCH -0.5700 20 C3A -10.5607 -1.5327 14.4377 C.3 1 UNCH -0.0470 21 H1A -11.6224 -2.5308 12.8952 H 1 UNCH 0.0000 22 H2A -12.1670 -2.9201 14.5179 H 1 UNCH 0.0000 23 C2B -9.5848 -6.7560 16.0942 C.3 1 UNCH 0.3951 24 O2A -9.1279 -1.5489 14.3866 O.3 1 UNCH -0.2960 25 C4A -9.7231 -1.5433 15.6936 C.3 1 UNCH -0.0520 26 H3A -11.0700 -0.6138 14.1768 H 1 UNCH 0.1000 27 C3B -8.6283 -6.3012 17.1620 C.3 1 UNCH -0.0470 28 H1B -10.5871 -6.8218 16.5334 H 1 UNCH 0.0000 29 H2B -9.3118 -7.7731 15.7917 H 1 UNCH 0.0000 30 H4A -9.6489 -0.6288 16.2694 H 1 UNCH 0.1000 31 H5A -9.6461 -2.4451 16.2871 H 1 UNCH 0.1000 32 O2B -8.2677 -4.9134 17.1576 O.3 1 UNCH -0.2960 33 C4B -7.2173 -5.8500 16.8714 C.3 1 UNCH -0.0520 34 H3B -8.8219 -6.7748 18.1160 H 1 UNCH 0.1000 35 H4B -6.4628 -5.9990 17.6342 H 1 UNCH 0.1000 36 H5B -6.8339 -5.8847 15.8598 H 1 UNCH 0.1000 @BOND 1 1 4 2 2 2 6 1 3 2 7 1 4 3 4 am 5 3 5 1 6 3 14 am 7 4 13 am 8 5 6 1 9 5 8 1 10 5 9 1 11 6 7 1 12 6 10 1 13 7 11 1 14 7 12 1 15 13 15 am 16 13 16 1 17 14 17 2 18 14 18 am 19 15 18 am 20 15 19 2 21 16 20 1 22 16 21 1 23 16 22 1 24 18 23 1 25 20 24 1 26 20 25 1 27 20 26 1 28 23 27 1 29 23 28 1 30 23 29 1 31 24 25 1 32 25 30 1 33 25 31 1 34 27 32 1 35 27 33 1 36 27 34 1 37 32 33 1 38 33 35 1 39 33 36 1 @SUBSTRUCTURE 1 UNCH 1 @COMMENT COMMENT 1,3,5-TRIS(OXIRAN-2-YLMETHYL)-1,3,5-TRIAZINE-2,4,6-TRIONE ( 9909908391 @MOLECULE CIZFIA 27 28 1 0 0 SMALL USER_CHARGES @ATOM 1 S1 -8.3913 -1.7573 15.1060 S.2 1 UNCH 0.3595 2 O8 -9.9713 -5.1942 15.8534 O.3 1 UNCH -0.4300 3 O12 -6.8988 -1.6149 15.2239 O.2 1 UNCH -0.5000 4 O13 -10.4717 -3.1124 16.4960 O.2 1 UNCH -0.5700 5 N6 -8.7781 -3.3911 14.9490 N.3 1 UNCH -0.4131 6 C2 -8.7831 -1.3207 13.3497 C.3 1 UNCH 0.3317 7 C3 -8.2205 -2.3304 12.3779 C.2 1 UNCH -0.2882 8 C4 -7.8621 -3.5886 12.6895 C.2 1 UNCH -0.2882 9 C5 -8.0150 -4.2423 14.0489 C.3 1 UNCH 0.4383 10 C7 -9.7642 -3.8440 15.8075 C.2 1 UNCH 0.7800 11 C9 -9.0271 -6.0991 15.2632 C.3 1 UNCH 0.2800 12 C10 -8.6714 -5.6043 13.8797 C.3 1 UNCH 0.0000 13 C11 -10.2865 -1.1438 13.1755 C.3 1 UNCH 0.0000 14 C14 -9.6758 -7.4751 15.2133 C.3 1 UNCH 0.0000 15 H2 -8.2870 -0.3581 13.1801 H 1 UNCH 0.0000 16 H3 -8.0636 -1.9758 11.3614 H 1 UNCH 0.1500 17 H4 -7.4147 -4.2028 11.9097 H 1 UNCH 0.1500 18 H5 -7.0188 -4.3727 14.4913 H 1 UNCH 0.0000 19 H9 -8.1448 -6.1477 15.9133 H 1 UNCH 0.0000 20 H101 -7.9965 -6.3011 13.3688 H 1 UNCH 0.0000 21 H102 -9.5823 -5.5130 13.2720 H 1 UNCH 0.0000 22 H111 -10.8326 -2.0772 13.3534 H 1 UNCH 0.0000 23 H112 -10.5237 -0.8084 12.1598 H 1 UNCH 0.0000 24 H113 -10.6770 -0.3949 13.8735 H 1 UNCH 0.0000 25 H141 -8.9993 -8.2184 14.7805 H 1 UNCH 0.0000 26 H142 -9.9547 -7.8016 16.2210 H 1 UNCH 0.0000 27 H143 -10.5994 -7.4540 14.6241 H 1 UNCH 0.0000 @BOND 1 1 3 2 2 1 5 1 3 1 6 1 4 2 10 1 5 2 11 1 6 4 10 2 7 5 9 1 8 5 10 am 9 6 7 1 10 6 13 1 11 6 15 1 12 7 8 2 13 7 16 1 14 8 9 1 15 8 17 1 16 9 12 1 17 9 18 1 18 11 12 1 19 11 14 1 20 11 19 1 21 12 20 1 22 12 21 1 23 13 22 1 24 13 23 1 25 13 24 1 26 14 25 1 27 14 26 1 28 14 27 1 @SUBSTRUCTURE 1 UNCH 1 @COMMENT COMMENT 3,7-DIMETHYL-1-OXO-1,2-THIAZINO(2,3-C)-1',3'-PERHYDRO-OXAZI 9909908391 @MOLECULE CIZYEP 29 29 1 0 0 SMALL USER_CHARGES @ATOM 1 S1 -7.4177 -1.6244 13.0475 S.3 1 UNCH -0.3310 2 C1 -10.2543 -2.4806 12.6610 C.1 1 UNCH 0.4921 3 C2 -9.4956 -3.2705 13.5895 C.2 1 UNCH 0.0366 4 C3 -8.1733 -3.0405 13.8449 C.2 1 UNCH 0.2010 5 C7 -10.2670 -4.3284 14.2870 C.2 1 UNCH 0.0284 6 C8 -10.4916 -4.2517 15.6703 C.2 1 UNCH -0.1500 7 C9 -11.2352 -5.2366 16.3232 C.2 1 UNCH -0.1500 8 C10 -11.7676 -6.3025 15.6001 C.2 1 UNCH -0.1500 9 C11 -11.5605 -6.3846 14.2241 C.2 1 UNCH -0.1500 10 C12 -10.8171 -5.4010 13.5682 C.2 1 UNCH -0.1500 11 C4 -6.4106 -2.5015 11.8278 C.3 1 UNCH 0.2300 12 C5 -7.3523 -5.2852 14.6716 C.3 1 UNCH 0.3691 13 C6 -6.3574 -3.2239 15.5727 C.3 1 UNCH 0.3691 14 N2 -7.3705 -3.8229 14.7032 N.3 1 UNCH -0.8382 15 N1 -10.8907 -1.8791 11.8974 N.1 1 UNCH -0.5571 16 H8 -10.0829 -3.4242 16.2471 H 1 UNCH 0.1500 17 H9 -11.4019 -5.1688 17.3952 H 1 UNCH 0.1500 18 H10 -12.3504 -7.0666 16.1086 H 1 UNCH 0.1500 19 H11 -11.9839 -7.2118 13.6597 H 1 UNCH 0.1500 20 H12 -10.6716 -5.4802 12.4927 H 1 UNCH 0.1500 21 H41 -7.0415 -3.1177 11.1812 H 1 UNCH 0.0000 22 H42 -5.8828 -1.7732 11.2065 H 1 UNCH 0.0000 23 H43 -5.6703 -3.1367 12.3217 H 1 UNCH 0.0000 24 H51 -7.7902 -5.6801 13.7492 H 1 UNCH 0.0000 25 H52 -6.3210 -5.6546 14.7098 H 1 UNCH 0.0000 26 H53 -7.8887 -5.6954 15.5323 H 1 UNCH 0.0000 27 H61 -6.6812 -2.2464 15.9462 H 1 UNCH 0.0000 28 H62 -6.1764 -3.8557 16.4496 H 1 UNCH 0.0000 29 H63 -5.4109 -3.1068 15.0351 H 1 UNCH 0.0000 @BOND 1 1 4 1 2 1 11 1 3 2 3 1 4 2 15 3 5 3 4 2 6 3 5 1 7 4 14 1 8 5 6 2 9 5 10 1 10 6 7 1 11 6 16 1 12 7 8 2 13 7 17 1 14 8 9 1 15 8 18 1 16 9 10 2 17 9 19 1 18 10 20 1 19 11 21 1 20 11 22 1 21 11 23 1 22 12 14 1 23 12 24 1 24 12 25 1 25 12 26 1 26 13 14 1 27 13 27 1 28 13 28 1 29 13 29 1 @SUBSTRUCTURE 1 UNCH 1 @COMMENT COMMENT 3-DIMETHYLAMINO-3-METHYLTHIO-2-PHENYLACRYLONITRILE 9909908391 @MOLECULE CIZZUG 20 21 1 0 0 SMALL USER_CHARGES @ATOM 1 S1 -10.0651 -4.0487 14.8962 S.3 1 CIZZ -0.0800 2 C2 -8.4510 -4.1160 14.3289 C.2 1 CIZZ 0.4421 3 N3 -7.5248 -4.1757 15.2666 N.2 1 CIZZ -0.5653 4 C4 -8.1223 -4.1728 16.5151 C.2 1 CIZZ 0.0772 5 C5 -9.4934 -4.1078 16.4905 C.2 1 CIZZ 0.1200 6 N6 -10.3715 -4.0884 17.6151 N.2 1 CIZZ 0.9600 7 O7 -11.5894 -4.0230 17.4106 O.3 1 CIZZ -0.5200 8 O8 -9.8326 -4.1391 18.7291 O.2 1 CIZZ -0.5200 9 N9 -8.1465 -4.1017 12.9852 N.3 1 CIZZ -0.4241 10 C10 -9.0669 -4.0716 11.9339 C.2 1 CIZZ 0.6900 11 N11 -8.3472 -4.0585 10.7460 N.3 1 CIZZ -0.7301 12 C12 -6.9340 -4.0165 10.9715 C.3 1 CIZZ 0.3001 13 C13 -6.7920 -4.1605 12.4785 C.3 1 CIZZ 0.3001 14 O14 -10.2854 -4.0572 11.9478 O.2 1 CIZZ -0.5700 15 H4 -7.5011 -4.2195 17.4026 H 1 CIZZ 0.1500 16 H11 -8.8238 -4.0231 9.8539 H 1 CIZZ 0.3700 17 H121 -6.4474 -4.8264 10.4217 H 1 CIZZ 0.0000 18 H122 -6.5537 -3.0551 10.6137 H 1 CIZZ 0.0000 19 H131 -6.3527 -5.1279 12.7454 H 1 CIZZ 0.0000 20 H132 -6.1867 -3.3553 12.9076 H 1 CIZZ 0.0000 @BOND 1 1 2 1 2 1 5 1 3 2 3 2 4 2 9 am 5 3 4 1 6 4 5 2 7 4 15 1 8 5 6 1 9 6 7 1 10 6 8 2 11 9 10 am 12 9 13 1 13 10 11 am 14 10 14 2 15 11 12 1 16 11 16 1 17 12 13 1 18 12 17 1 19 12 18 1 20 13 19 1 21 13 20 1 @SUBSTRUCTURE 1 CIZZ 1 @COMMENT COMMENT 1-(5-NITRO-1,3-THIAZOL-2-YL)-2-IMIDAZOLIDINONE NIRIDAZOLE 9909908391 @MOLECULE COBKIN01 25 25 1 0 0 SMALL USER_CHARGES @ATOM 1 O1 -10.2564 -4.5917 13.8800 O.3 1 UNCH -0.1800 2 O2 -6.4229 -7.3026 14.7840 O.2 1 UNCH -0.5700 3 O3 -7.4649 -3.8438 14.9919 O.3 1 UNCH -0.4300 4 O4 -8.5786 -4.9354 16.6888 O.2 1 UNCH -0.5700 5 N1 -9.4740 -5.7781 13.5496 N.3 1 UNCH -0.4160 6 N2 -6.9813 -6.6683 12.6836 N.3 1 UNCH -0.8000 7 C1 -8.3792 -5.9767 14.5553 C.3 1 UNCH 0.1580 8 C2 -9.6857 -6.7512 14.6089 C.3 1 UNCH -0.0420 9 C3 -7.1834 -6.7010 14.0360 C.2 1 UNCH 0.6300 10 C4 -8.1581 -4.8844 15.5395 C.2 1 UNCH 0.7200 11 C5 -7.2312 -2.7305 15.8642 C.3 1 UNCH 0.2800 12 C6 -8.4101 -1.7765 15.8167 C.3 1 UNCH 0.0000 13 C7 -10.5437 -3.9018 12.6694 C.3 1 UNCH 0.2800 14 H1 -7.6443 -6.2025 12.0775 H 1 UNCH 0.3700 15 H2 -6.1851 -7.1519 12.2939 H 1 UNCH 0.3700 16 H3 -10.3994 -6.5118 15.3889 H 1 UNCH 0.1000 17 H4 -9.6752 -7.7927 14.3120 H 1 UNCH 0.1000 18 H5 -9.6169 -3.5864 12.1792 H 1 UNCH 0.0000 19 H6 -11.1332 -4.5340 11.9977 H 1 UNCH 0.0000 20 H7 -11.1287 -3.0108 12.9132 H 1 UNCH 0.0000 21 H8 -7.0221 -3.0608 16.8882 H 1 UNCH 0.0000 22 H9 -6.3320 -2.2223 15.5008 H 1 UNCH 0.0000 23 H10 -8.6048 -1.4572 14.7875 H 1 UNCH 0.0000 24 H11 -8.2187 -0.8922 16.4309 H 1 UNCH 0.0000 25 H12 -9.3230 -2.2615 16.1768 H 1 UNCH 0.0000 @BOND 1 1 5 1 2 1 13 1 3 2 9 2 4 3 10 1 5 3 11 1 6 4 10 2 7 5 7 1 8 5 8 1 9 6 9 am 10 6 14 1 11 6 15 1 12 7 8 1 13 7 9 1 14 7 10 1 15 8 16 1 16 8 17 1 17 11 12 1 18 11 21 1 19 11 22 1 20 12 23 1 21 12 24 1 22 12 25 1 23 13 18 1 24 13 19 1 25 13 20 1 @SUBSTRUCTURE 1 UNCH 1 @COMMENT COMMENT 2-CARBAMOYL-2-ETHOXYCARBONYL-1-METHOXY-AZIRIDINE (ALPHA ISO 9909908391 @MOLECULE COJFIQ 23 24 1 0 0 SMALL USER_CHARGES @ATOM 1 N1 -9.0298 -5.6890 14.1612 N.2 1 COJF -0.1790 2 C2 -7.8504 -6.2194 14.5291 C.2 1 COJF 0.5210 3 N3 -6.7997 -5.5267 15.0124 N.2 1 COJF -0.5790 4 C4 -7.0784 -4.1929 15.0867 C.2 1 COJF 0.6190 5 C5 -8.2752 -3.5858 14.7219 C.2 1 COJF 0.3090 6 C6 -9.3424 -4.3715 14.2189 C.2 1 COJF 0.5020 7 N6 -10.5850 -3.9408 13.7999 N.3 1 COJF -0.8382 8 N7 -8.0785 -2.2329 14.9964 N.2 1 COJF -0.7000 9 C8 -6.8429 -2.0255 15.4835 C.2 1 COJF 0.6500 10 N9 -6.2427 -3.2159 15.5338 N.3 1 COJF -0.7000 11 C10 -11.7083 -4.8583 13.5939 C.3 1 COJF 0.3691 12 C11 -10.8633 -2.5215 13.5803 C.3 1 COJF 0.3691 13 H1 -9.7299 -6.3286 13.7903 H 1 COJF 0.4570 14 H7 -8.7534 -1.4792 14.8750 H 1 COJF 0.4500 15 H8 -6.4190 -1.0713 15.7819 H 1 COJF 0.1500 16 H9 -5.2934 -3.3812 15.8649 H 1 COJF 0.4500 17 H10 -11.8212 -5.5280 14.4536 H 1 COJF 0.0000 18 H11 -12.6579 -4.3257 13.4756 H 1 COJF 0.0000 19 H12 -11.5456 -5.4587 12.6928 H 1 COJF 0.0000 20 H13 -10.0694 -2.0536 12.9880 H 1 COJF 0.0000 21 H14 -11.7959 -2.3716 13.0253 H 1 COJF 0.0000 22 H15 -10.9589 -2.0000 14.5381 H 1 COJF 0.0000 23 H2 -7.7351 -7.2967 14.4218 H 1 COJF 0.1500 @BOND 1 1 13 1 2 1 6 2 3 1 2 am 4 2 23 1 5 2 3 2 6 3 4 1 7 4 10 1 8 4 5 2 9 5 8 1 10 5 6 1 11 6 7 am 12 7 12 1 13 7 11 1 14 8 14 1 15 8 9 2 16 9 15 1 17 9 10 am 18 10 16 1 19 11 19 1 20 11 18 1 21 11 17 1 22 12 22 1 23 12 21 1 24 12 20 1 @SUBSTRUCTURE 1 COJF 1 @COMMENT COMMENT N-6-,N-6--DIMETHYLADENINE DIHYDROCHLORIDE 9909908391 @MOLECULE COKROJ 27 28 1 0 0 SMALL USER_CHARGES @ATOM 1 H1 -11.7676 -6.9755 14.1098 H 1 CHGB 0.1500 2 H2 -10.0750 -7.5697 10.7603 H 1 CHGB 0.0000 3 H3 -9.5252 -8.9354 11.7515 H 1 CHGB 0.0000 4 H4 -11.2382 -8.4843 11.7342 H 1 CHGB 0.0000 5 H5 -6.8138 -3.7522 15.0540 H 1 CHGB 0.1500 6 H6 -6.1081 -1.8506 13.6423 H 1 CHGB 0.1500 7 H7 -9.8955 0.0774 14.3609 H 1 CHGB 0.1500 8 H8 -10.5875 -1.8308 15.7762 H 1 CHGB 0.1500 9 H9 -6.6133 0.3599 12.7498 H 1 CHGB 0.4000 10 H10 -8.1394 1.1460 13.0454 H 1 CHGB 0.4000 11 O1 -8.7446 -6.6205 12.9182 O.3 1 CHGB -0.0191 12 N1 -8.6825 -5.7953 14.0236 N.2 1 CHGB -0.4097 13 C1 -9.8843 -5.8590 14.6088 C.2 1 CHGB -0.0172 14 C2 -10.7425 -6.7238 13.8864 C.2 1 CHGB -0.1500 15 C3 -9.9810 -7.1759 12.8396 C.2 1 CHGB -0.0400 16 C4 -10.2179 -8.0891 11.7129 C.3 1 CHGB 0.1800 17 N2 -10.2754 -5.1870 15.7433 N.3 1 CHGB -0.2341 18 C5 -8.7417 -2.9015 15.4900 C.2 1 CHGB -0.0090 19 C6 -7.4774 -2.9048 14.9050 C.2 1 CHGB -0.1500 20 C7 -7.0871 -1.8241 14.1094 C.2 1 CHGB -0.1500 21 C8 -7.9390 -0.7303 13.9191 C.2 1 CHGB 0.1000 22 C9 -9.2079 -0.7488 14.5086 C.2 1 CHGB -0.1500 23 C10 -9.6102 -1.8257 15.3031 C.2 1 CHGB -0.1500 24 N3 -7.5585 0.3232 13.1022 N.3 1 CHGB -0.9000 25 O2 -9.9068 -3.5412 17.6560 O.2 1 CHGB -0.6500 26 O3 -7.9934 -4.8907 16.9644 O.2 1 CHGB -0.6500 27 S1 -9.2587 -4.2740 16.5624 S.1 1 CHGB 0.8491 @BOND 1 1 14 1 2 2 16 1 3 3 16 1 4 4 16 1 5 5 19 1 6 6 20 1 7 7 22 1 8 8 23 1 9 9 24 1 10 10 24 1 11 11 15 1 12 11 12 1 13 12 13 2 14 13 17 am 15 13 14 1 16 14 15 2 17 15 16 1 18 17 27 1 19 18 27 1 20 18 23 1 21 18 19 2 22 19 20 1 23 20 21 2 24 21 24 1 25 21 22 1 26 22 23 2 27 25 27 2 28 26 27 2 @SUBSTRUCTURE 1 CHGB 1 @COMMENT COMMENT SODIUM 4-AMINO-N-(5-METHYL-3-ISOXAZOLYL)-BENZENESULFONAMIDE 9909908391 @MOLECULE CONBAI 36 38 1 0 0 SMALL USER_CHARGES @ATOM 1 N1 -9.1411 -5.5433 13.4969 N.3 1 UNCH -0.5851 2 C1 -9.3289 -5.0926 12.1227 C.3 1 UNCH 0.3001 3 C2 -10.2892 -5.8905 14.1997 C.2 1 UNCH 0.6900 4 O2 -11.4039 -5.6862 13.7186 O.2 1 UNCH -0.5700 5 N3 -10.1101 -6.4635 15.4560 N.3 1 UNCH -0.4201 6 C3 -11.3002 -6.9141 16.1612 C.3 1 UNCH 0.3001 7 C4 -8.9053 -6.5922 16.1669 C.2 1 UNCH 0.5770 8 O4 -8.8753 -7.1287 17.2835 O.2 1 UNCH -0.5700 9 C5 -7.6371 -6.0411 15.4840 C.3 1 UNCH 0.3510 10 F5 -6.5973 -6.8762 15.7678 F 1 UNCH -0.2980 11 C6 -7.7574 -5.7490 13.9763 C.3 1 UNCH 0.2250 12 N1_ -7.1906 -3.2589 13.5065 N.3 1 UNCH -0.5851 13 C1_ -6.3954 -2.9621 12.3219 C.3 1 UNCH 0.3001 14 C2_ -8.1144 -2.3112 13.9245 C.2 1 UNCH 0.6900 15 O2_ -8.2946 -1.2758 13.2831 O.2 1 UNCH -0.5700 16 N3_ -8.8158 -2.5922 15.0945 N.3 1 UNCH -0.4201 17 C3_ -9.9085 -1.6987 15.4443 C.3 1 UNCH 0.3001 18 C4_ -8.5236 -3.6005 16.0239 C.2 1 UNCH 0.5770 19 O4_ -9.2046 -3.7439 17.0485 O.2 1 UNCH -0.5700 20 C5_ -7.3230 -4.5222 15.6973 C.3 1 UNCH 0.3510 21 F5_ -6.3312 -4.2533 16.5874 F 1 UNCH -0.2980 22 C6_ -6.8728 -4.4996 14.2333 C.3 1 UNCH 0.2250 23 H11 -9.7773 -4.0951 12.1348 H 1 UNCH 0.0000 24 H12 -10.0061 -5.7761 11.6005 H 1 UNCH 0.0000 25 H13 -8.3747 -5.0698 11.5910 H 1 UNCH 0.0000 26 H31 -11.1380 -7.9273 16.5438 H 1 UNCH 0.0000 27 H32 -12.1910 -6.9204 15.5282 H 1 UNCH 0.0000 28 H33 -11.4720 -6.2476 17.0129 H 1 UNCH 0.0000 29 H6 -7.2589 -6.5040 13.3553 H 1 UNCH 0.0000 30 H14 -5.5270 -2.3727 12.6299 H 1 UNCH 0.0000 31 H15 -6.9762 -2.3901 11.5928 H 1 UNCH 0.0000 32 H16 -6.0625 -3.8940 11.8560 H 1 UNCH 0.0000 33 H34 -10.2427 -1.0982 14.5941 H 1 UNCH 0.0000 34 H35 -9.5662 -1.0319 16.2424 H 1 UNCH 0.0000 35 H36 -10.7605 -2.2769 15.8166 H 1 UNCH 0.0000 36 H6_ -5.8003 -4.7293 14.1470 H 1 UNCH 0.0000 @BOND 1 1 2 1 2 1 3 am 3 1 11 1 4 2 23 1 5 2 24 1 6 2 25 1 7 3 4 2 8 3 5 am 9 5 6 1 10 5 7 am 11 6 26 1 12 6 27 1 13 6 28 1 14 7 8 2 15 7 9 1 16 9 10 1 17 9 11 1 18 9 20 1 19 11 22 1 20 11 29 1 21 12 13 1 22 12 14 am 23 12 22 1 24 13 30 1 25 13 31 1 26 13 32 1 27 14 15 2 28 14 16 am 29 16 17 1 30 16 18 am 31 17 33 1 32 17 34 1 33 17 35 1 34 18 19 2 35 18 20 1 36 20 21 1 37 20 22 1 38 22 36 1 @SUBSTRUCTURE 1 UNCH 1 @COMMENT COMMENT 4A,4B-DIFLUORO-4A,4B,8A,8B-TETRAHYDRO-1,3,6,8-TETRAMETHYLCY 9909908391 @MOLECULE CORWUB10 8 7 1 0 0 SMALL USER_CHARGES @ATOM 1 S13 -9.0005 -2.6310 13.2990 S.2 1 CORW -0.7500 2 S23 -11.0948 -4.1947 14.7416 S.3 1 CORW -0.7500 3 C13 -9.4865 -3.9382 14.2560 C.2 1 CORW 0.7960 4 N13 -8.6773 -4.8833 14.7194 N.3 1 CORW -0.7260 5 C23 -7.3374 -4.9633 14.5084 C.2 1 CORW 0.5700 6 O13 -6.6536 -5.8732 14.9734 O.2 1 CORW -0.5700 7 H13 -9.0556 -5.6277 15.2844 H 1 CORW 0.3700 8 H23 -6.8835 -4.1714 13.8973 H 1 CORW 0.0600 @BOND 1 1 3 2 2 2 3 1 3 3 4 1 4 4 7 1 5 4 5 am 6 5 8 1 7 5 6 2 @SUBSTRUCTURE 1 CORW 1 @COMMENT COMMENT POTASSIUM N-FORMYL-DITHIOCARBAMATE 9909908391 @MOLECULE COSFAR 18 19 1 0 0 SMALL USER_CHARGES @ATOM 1 S1 -7.6779 -6.1310 12.8376 S.3 1 UNCH -0.2425 2 O1 -5.4159 -4.9290 13.4900 O.2 1 UNCH -0.5700 3 N1 -7.4076 -4.0009 14.2955 N.3 1 UNCH -0.4771 4 C1 -10.4469 -5.7531 13.3236 C.2 1 UNCH -0.1500 5 C2 -11.4490 -4.9945 13.9315 C.2 1 UNCH -0.1500 6 C3 -11.1211 -3.8623 14.6916 C.2 1 UNCH -0.1500 7 C4 -9.7873 -3.4740 14.8537 C.2 1 UNCH -0.1500 8 C5 -8.7964 -4.2336 14.2460 C.2 1 UNCH 0.1170 9 C6 -9.1290 -5.3589 13.4911 C.2 1 UNCH 0.1015 10 C7 -6.6322 -4.9156 13.5975 C.2 1 UNCH 0.7710 11 C8 -6.8284 -2.8953 15.0168 C.3 1 UNCH 0.3001 12 H1 -10.6976 -6.6299 12.7348 H 1 UNCH 0.1500 13 H2 -12.4915 -5.2833 13.8151 H 1 UNCH 0.1500 14 H3 -11.9135 -3.2813 15.1592 H 1 UNCH 0.1500 15 H4 -9.5529 -2.5956 15.4449 H 1 UNCH 0.1500 16 H11 -7.2101 -1.9551 14.6075 H 1 UNCH 0.0000 17 H22 -7.0916 -2.9752 16.0759 H 1 UNCH 0.0000 18 H33 -5.7384 -2.8978 14.9271 H 1 UNCH 0.0000 @BOND 1 1 9 1 2 1 10 1 3 2 10 2 4 3 8 1 5 3 10 am 6 3 11 1 7 4 5 2 8 4 9 1 9 4 12 1 10 5 6 1 11 5 13 1 12 6 7 2 13 6 14 1 14 7 8 1 15 7 15 1 16 8 9 2 17 11 16 1 18 11 17 1 19 11 18 1 @SUBSTRUCTURE 1 UNCH 1 @COMMENT COMMENT 3-METHYL-2(3H)-BENZOTHIAZOLONE 9909908391 @MOLECULE COSSEI 16 15 1 0 0 SMALL USER_CHARGES @ATOM 1 S1 -11.2504 -6.0720 15.8668 S.2 1 CHGB -0.7500 2 S2 -11.0823 -4.0002 18.0135 S.3 1 CHGB -0.7500 3 C1 -10.7535 -4.5655 16.4444 C.2 1 CHGB 0.7960 4 N1 -10.0800 -3.6681 15.7281 N.3 1 CHGB -0.9661 5 C2 -9.5472 -3.8443 14.3842 C.3 1 CHGB 0.3001 6 H1 -9.8380 -2.7946 16.1735 H 1 CHGB 0.3700 7 H21 -9.3846 -2.8305 14.0023 H 1 CHGB 0.0000 8 H22 -10.3093 -4.2831 13.7305 H 1 CHGB 0.0000 9 C2A -8.2208 -4.6231 14.3258 C.3 1 CHGB 0.3001 10 N1A -7.6880 -4.7993 12.9819 N.3 1 CHGB -0.9661 11 H21A -8.3834 -5.6369 14.7077 H 1 CHGB 0.0000 12 H22A -7.4587 -4.1843 14.9795 H 1 CHGB 0.0000 13 C1A -7.0145 -3.9019 12.2656 C.2 1 CHGB 0.7960 14 H1A -7.9300 -5.6728 12.5365 H 1 CHGB 0.3700 15 S1A -6.5176 -2.3954 12.8432 S.2 1 CHGB -0.7500 16 S2A -6.6857 -4.4673 10.6965 S.3 1 CHGB -0.7500 @BOND 1 1 3 2 2 2 3 1 3 3 4 1 4 4 6 1 5 4 5 1 6 5 9 1 7 5 8 1 8 5 7 1 9 9 12 1 10 9 11 1 11 9 10 1 12 10 14 1 13 10 13 1 14 13 16 1 15 13 15 2 @SUBSTRUCTURE 1 CHGB 1 @COMMENT COMMENT DISODIUM ETHYLENE-BIS(DITHIOCARBAMATE) HEXAHYDRATE 9909908391 @MOLECULE COTMON 20 20 1 0 0 SMALL USER_CHARGES @ATOM 1 N1 -7.2413 -4.9357 17.6085 N.3 1 UNCH -0.7290 2 N2 -7.4608 -3.5685 17.3342 N.3 1 UNCH -0.4210 3 C3 -8.0826 -3.1469 16.1608 C.2 1 UNCH 0.5000 4 N4 -8.4273 -4.2111 15.3613 N.3 1 UNCH -0.5470 5 C5 -9.0550 -4.3498 14.1119 C.2 1 UNCH 0.1170 6 C6 -9.2160 -5.6641 13.6447 C.2 1 UNCH -0.1500 7 C7 -9.8271 -5.9247 12.4140 C.2 1 UNCH -0.1500 8 C8 -10.2844 -4.8672 11.6368 C.2 1 UNCH 0.1770 9 C9 -10.1336 -3.5585 12.0834 C.2 1 UNCH -0.1500 10 C10 -9.5205 -3.3021 13.3176 C.2 1 UNCH -0.1500 11 CL1 -11.0371 -5.1776 10.1223 CL 1 UNCH -0.1770 12 S1 -8.2848 -1.5088 15.9515 S.2 1 UNCH -0.3800 13 H11 -7.6912 -5.1558 18.5023 H 1 UNCH 0.3600 14 H21 -6.2373 -5.0708 17.7625 H 1 UNCH 0.3600 15 H2 -7.1711 -2.8395 17.9870 H 1 UNCH 0.3700 16 H4 -8.1397 -5.0688 15.8279 H 1 UNCH 0.3700 17 H6 -8.8656 -6.5068 14.2364 H 1 UNCH 0.1500 18 H7 -9.9404 -6.9501 12.0735 H 1 UNCH 0.1500 19 H9 -10.4888 -2.7263 11.4810 H 1 UNCH 0.1500 20 H10 -9.4302 -2.2656 13.6141 H 1 UNCH 0.1500 @BOND 1 1 2 1 2 1 13 1 3 1 14 1 4 2 3 1 5 2 15 1 6 3 4 1 7 3 12 2 8 4 5 1 9 4 16 1 10 5 6 2 11 5 10 1 12 6 7 1 13 6 17 1 14 7 8 2 15 7 18 1 16 8 9 1 17 8 11 1 18 9 10 2 19 9 19 1 20 10 20 1 @SUBSTRUCTURE 1 UNCH 1 @COMMENT COMMENT 4-(4-CHLOROPHENYL)-THIOSEMICARBAZIDE (ANTIBACTERIAL ACTIVIT 9909908391 @MOLECULE COVXIU 33 34 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 -10.8120 -4.0493 17.6453 C.2 1 COVX 0.1000 2 C2 -9.7937 -3.1925 17.2160 C.2 1 COVX -0.1500 3 C3 -9.7479 -2.7402 15.8944 C.2 1 COVX -0.1500 4 C4 -10.7178 -3.1699 14.9878 C.2 1 COVX -0.0090 5 C5 -11.7377 -4.0312 15.3973 C.2 1 COVX -0.1500 6 C6 -11.7721 -4.4751 16.7220 C.2 1 COVX -0.1500 7 N7 -10.8301 -4.5221 18.9449 N.3 1 COVX -0.9000 8 S8 -10.6967 -2.5810 13.3128 S.1 1 COVX 1.4470 9 O9 -12.0738 -2.2810 12.9691 O.2 1 COVX -0.6500 10 O10 -9.6796 -1.5601 13.1732 O.2 1 COVX -0.6500 11 N11 -10.2900 -3.9207 12.4214 N.3 1 COVX -0.7570 12 C12 -8.9437 -4.2520 12.3422 C.2 1 COVX 0.8190 13 N13 -8.5944 -4.7561 11.1554 N.2 1 COVX -0.6200 14 C14 -7.3353 -5.2285 11.0649 C.2 1 COVX 0.1665 15 C15 -6.4688 -5.2360 12.1427 C.2 1 COVX -0.1500 16 C16 -6.9584 -4.7390 13.3362 C.2 1 COVX 0.1665 17 N17 -8.2113 -4.2609 13.4550 N.2 1 COVX -0.6200 18 C18 -6.8937 -5.7668 9.7373 C.3 1 COVX 0.1435 19 C19 -6.0980 -4.7271 14.5632 C.3 1 COVX 0.1435 20 H2 -9.0248 -2.8658 17.9110 H 1 COVX 0.1500 21 H3 -8.9511 -2.0706 15.5798 H 1 COVX 0.1500 22 H5 -12.5015 -4.3590 14.6967 H 1 COVX 0.1500 23 H6 -12.5620 -5.1552 17.0299 H 1 COVX 0.1500 24 H71 -10.1859 -4.1515 19.6299 H 1 COVX 0.4000 25 H72 -11.6081 -5.0772 19.2735 H 1 COVX 0.4000 26 H11 -10.7693 -3.9810 11.5315 H 1 COVX 0.4200 27 H15 -5.4598 -5.6207 12.0588 H 1 COVX 0.1500 28 H181 -7.6931 -5.6770 8.9948 H 1 COVX 0.0000 29 H182 -6.6293 -6.8250 9.8274 H 1 COVX 0.0000 30 H183 -6.0259 -5.2086 9.3724 H 1 COVX 0.0000 31 H191 -5.8063 -5.7475 14.8303 H 1 COVX 0.0000 32 H192 -6.6355 -4.2928 15.4124 H 1 COVX 0.0000 33 H193 -5.1981 -4.1293 14.3885 H 1 COVX 0.0000 @BOND 1 1 2 2 2 1 6 1 3 1 7 1 4 2 3 1 5 2 20 1 6 3 4 2 7 3 21 1 8 4 5 1 9 4 8 1 10 5 6 2 11 5 22 1 12 6 23 1 13 7 24 1 14 7 25 1 15 8 9 2 16 8 10 2 17 8 11 1 18 11 12 am 19 11 26 1 20 12 13 2 21 12 17 am 22 13 14 1 23 14 15 2 24 14 18 1 25 15 16 1 26 15 27 1 27 16 17 2 28 16 19 1 29 18 28 1 30 18 29 1 31 18 30 1 32 19 31 1 33 19 32 1 34 19 33 1 @SUBSTRUCTURE 1 COVX 1 @COMMENT COMMENT N'-(4,6-DIMETHYL-2-PYRIMIDINYL)-SULFANILAMIDE METHANOL SOLV 9909908391 @MOLECULE COXZEU 15 14 1 0 0 SMALL USER_CHARGES @ATOM 1 S1 -8.7389 -6.0841 13.0410 S.3 1 COXZ -0.3710 2 S2 -6.4703 -5.8510 14.9580 S.2 1 COXZ -0.3800 3 N1 -8.5281 -4.0960 14.8436 N.2 1 COXZ -0.6610 4 N2 -7.3352 -2.6903 13.3344 N.3 1 COXZ -0.8500 5 N3 -8.7983 -1.8404 14.7809 N.3 1 COXZ -0.8500 6 C1 -8.2082 -2.9592 14.3241 C.2 1 COXZ 0.5500 7 C2 -7.9180 -5.2252 14.3607 C.2 1 COXZ 0.7320 8 C3 -10.4553 -5.8335 13.5398 C.3 1 COXZ 0.2300 9 H1 -10.6099 -6.1605 14.5717 H 1 COXZ 0.0000 10 H2 -11.1063 -6.4247 12.8899 H 1 COXZ 0.0000 11 H3 -10.7402 -4.7826 13.4421 H 1 COXZ 0.0000 12 H4 -6.7876 -3.4220 12.8999 H 1 COXZ 0.4000 13 H5 -8.5034 -0.9142 14.5205 H 1 COXZ 0.4000 14 H6 -7.2069 -1.7565 12.9777 H 1 COXZ 0.4000 15 H7 -9.4551 -1.9346 15.5445 H 1 COXZ 0.4000 @BOND 1 1 8 1 2 1 7 1 3 2 7 2 4 3 7 1 5 3 6 2 6 4 14 1 7 4 12 1 8 4 6 am 9 5 15 1 10 5 13 1 11 5 6 am 12 8 11 1 13 8 10 1 14 8 9 1 @SUBSTRUCTURE 1 COXZ 1 @COMMENT COMMENT TRANS-GUANIDINO-DITHIOFORMIC ACID S-METHYL ESTER 9909908391 @MOLECULE COYMOS 26 27 1 0 0 SMALL USER_CHARGES @ATOM 1 O1 -8.3123 -7.2681 15.0321 O.2 1 COYK -0.5700 2 O2 -11.2427 -7.2590 12.8893 O.2 1 COYK -0.5700 3 N1 -7.6659 -6.3318 13.0733 N.3 1 COYK -0.8000 4 N2 -11.2721 -5.1106 12.1747 N.3 1 COYK -0.8000 5 N3 -9.7645 -4.2411 14.3244 N.3 1 COYK -0.4380 6 C1 -8.5550 -6.5145 14.0962 C.2 1 COYK 0.6300 7 C2 -10.8285 -6.1121 12.9946 C.2 1 COYK 0.6300 8 C3 -10.3601 -5.1369 15.3090 C.3 1 COYK -0.0310 9 C4 -9.8174 -5.7184 14.0286 C.3 1 COYK 0.1690 10 C5 -8.5606 -3.5424 14.5709 C.2 1 COYK 0.1000 11 C6 -8.3449 -2.3758 13.8186 C.2 1 COYK -0.1500 12 C7 -7.1896 -1.6067 13.9814 C.2 1 COYK -0.1500 13 C8 -6.2268 -1.9906 14.9088 C.2 1 COYK -0.1500 14 C9 -6.4242 -3.1374 15.6724 C.2 1 COYK -0.1500 15 C10 -7.5834 -3.9040 15.5076 C.2 1 COYK -0.1500 16 H11 -6.7966 -6.8466 13.1017 H 1 COYK 0.3700 17 H21 -7.8193 -5.6638 12.3315 H 1 COYK 0.3700 18 H12 -10.9709 -4.1557 12.3242 H 1 COYK 0.3700 19 H22 -11.9685 -5.3232 11.4746 H 1 COYK 0.3700 20 H13 -11.4301 -5.0100 15.4106 H 1 COYK 0.1000 21 H23 -9.8256 -5.2969 16.2338 H 1 COYK 0.1000 22 H6 -9.0921 -2.0556 13.0963 H 1 COYK 0.1500 23 H7 -7.0470 -0.7074 13.3881 H 1 COYK 0.1500 24 H8 -5.3272 -1.3953 15.0415 H 1 COYK 0.1500 25 H9 -5.6774 -3.4400 16.4025 H 1 COYK 0.1500 26 H10 -7.6921 -4.7893 16.1282 H 1 COYK 0.1500 @BOND 1 1 6 2 2 2 7 2 3 3 6 am 4 3 16 1 5 3 17 1 6 4 7 am 7 4 18 1 8 4 19 1 9 5 8 1 10 5 9 1 11 5 10 1 12 6 9 1 13 7 9 1 14 8 9 1 15 8 20 1 16 8 21 1 17 10 11 2 18 10 15 1 19 11 12 1 20 11 22 1 21 12 13 2 22 12 23 1 23 13 14 1 24 13 24 1 25 14 15 2 26 14 25 1 27 15 26 1 @SUBSTRUCTURE 1 COYK 1 @COMMENT COMMENT 1-PHENYL-2,2-AZIRIDINEDICARBOXAMIDE (MONOCLINIC FORM) 9909908391 @MOLECULE COYNAF 18 19 1 0 0 SMALL USER_CHARGES @ATOM 1 N2 -7.2212 -1.6083 15.1783 N.3 1 UNCH -0.7290 2 N1 -7.8795 -2.8016 14.8529 N.3 1 UNCH -0.1110 3 O1 -9.7243 -2.6625 16.3011 O.2 1 UNCH -0.5700 4 O2 -6.3400 -3.7203 13.3344 O.2 1 UNCH -0.5700 5 C1 -9.0678 -3.1938 15.4247 C.2 1 UNCH 0.5438 6 C2 -9.4051 -4.4689 14.7881 C.2 1 UNCH 0.0862 7 C3 -10.4979 -5.2932 14.9735 C.2 1 UNCH -0.1500 8 C4 -10.5447 -6.4707 14.2202 C.2 1 UNCH -0.1500 9 C5 -9.5119 -6.7936 13.3148 C.2 1 UNCH -0.1500 10 C6 -8.4130 -5.9449 13.1459 C.2 1 UNCH -0.1500 11 C7 -8.3895 -4.7864 13.8978 C.2 1 UNCH 0.0862 12 C8 -7.3884 -3.7188 13.9525 C.2 1 UNCH 0.5438 13 H5 -6.2159 -1.7811 15.1066 H 1 UNCH 0.3600 14 H6 -7.4185 -1.4052 16.1609 H 1 UNCH 0.3600 15 H1 -11.2850 -5.0348 15.6748 H 1 UNCH 0.1500 16 H2 -11.3887 -7.1495 14.3332 H 1 UNCH 0.1500 17 H3 -9.5726 -7.7172 12.7412 H 1 UNCH 0.1500 18 H4 -7.6112 -6.1832 12.4543 H 1 UNCH 0.1500 @BOND 1 1 2 1 2 1 13 1 3 1 14 1 4 2 5 am 5 2 12 am 6 3 5 2 7 4 12 2 8 5 6 1 9 6 7 2 10 6 11 1 11 7 8 1 12 7 15 1 13 8 9 2 14 8 16 1 15 9 10 1 16 9 17 1 17 10 11 2 18 10 18 1 19 11 12 1 @SUBSTRUCTURE 1 UNCH 1 @COMMENT COMMENT N-AMINOPHTHALIMIDE 9909908391 @MOLECULE COYVIV 27 28 1 0 0 SMALL USER_CHARGES @ATOM 1 S11 -10.1123 -4.9505 16.6906 S.3 1 UNCH -0.0800 2 C21 -10.7859 -3.3695 16.7349 C.2 1 UNCH 0.4621 3 N31 -10.0199 -2.4512 16.1879 N.2 1 UNCH -0.3381 4 N41 -8.8462 -2.9715 15.6872 N.2 1 UNCH -0.3381 5 C51 -8.7689 -4.2748 15.8637 C.2 1 UNCH 0.3251 6 C61 -7.6645 -5.1091 15.3967 C.2 1 UNCH 0.0530 7 C71 -6.8512 -5.7596 16.3428 C.2 1 UNCH -0.1500 8 C81 -5.7548 -6.5276 15.9421 C.2 1 UNCH -0.1500 9 C91 -5.4495 -6.6564 14.5901 C.2 1 UNCH -0.1500 10 C101 -6.2394 -6.0188 13.6349 C.2 1 UNCH -0.1500 11 C111 -7.3387 -5.2427 14.0354 C.2 1 UNCH -0.0090 12 N121 -11.9819 -3.1319 17.2900 N.3 1 UNCH -0.8840 13 S131 -8.3559 -4.5088 12.7678 S.1 1 UNCH 1.4470 14 O141 -9.7311 -4.8225 13.0841 O.2 1 UNCH -0.6500 15 O151 -7.7859 -4.8648 11.4854 O.2 1 UNCH -0.6500 16 N161 -8.1315 -2.8588 12.9792 N.3 1 UNCH -0.9137 17 C171 -6.7906 -2.3047 12.8342 C.3 1 UNCH 0.3557 18 H1 -12.5569 -3.8709 17.6710 H 1 UNCH 0.4000 19 H2 -12.3655 -2.1950 17.2835 H 1 UNCH 0.4000 20 H3 -7.0582 -5.6624 17.4079 H 1 UNCH 0.1500 21 H4 -5.1373 -7.0236 16.6879 H 1 UNCH 0.1500 22 H5 -4.5986 -7.2584 14.2782 H 1 UNCH 0.1500 23 H6 -5.9965 -6.1405 12.5805 H 1 UNCH 0.1500 24 H7 -8.6973 -2.4850 13.7517 H 1 UNCH 0.4200 25 H8 -6.2864 -2.6955 11.9470 H 1 UNCH 0.0000 26 H9 -6.1913 -2.5101 13.7248 H 1 UNCH 0.0000 27 H10 -6.8683 -1.2190 12.7238 H 1 UNCH 0.0000 @BOND 1 1 2 1 2 1 5 1 3 2 3 2 4 2 12 am 5 3 4 1 6 4 5 2 7 5 6 1 8 6 7 2 9 6 11 1 10 7 8 1 11 7 20 1 12 8 9 2 13 8 21 1 14 9 10 1 15 9 22 1 16 10 11 2 17 10 23 1 18 11 13 1 19 12 18 1 20 12 19 1 21 13 14 2 22 13 15 2 23 13 16 1 24 16 17 1 25 16 24 1 26 17 25 1 27 17 26 1 28 17 27 1 @SUBSTRUCTURE 1 UNCH 1 @COMMENT COMMENT 2-(5-AMINO-1,3,4-THIADIAZOL-2-YL)-N-METHYL-BENZENESULFONAMI 9909908391 @MOLECULE CUDJAM 23 23 1 0 0 SMALL USER_CHARGES @ATOM 1 O1 -6.6301 -2.9215 11.7970 O.2 1 UNCH -0.5700 2 O2 -10.4442 -7.0821 13.7204 O.3 1 UNCH -0.3370 3 O3 -9.2111 -2.5132 17.0625 O.3 1 UNCH -0.3370 4 N1 -8.7153 -5.0032 13.6789 N.3 1 UNCH -0.3880 5 N2 -8.8972 -3.5265 16.1488 N.2 1 UNCH -0.5130 6 N3 -10.6884 -6.0466 14.6323 N.2 1 UNCH -0.5130 7 N4 -6.6298 -3.0143 14.0708 N.3 1 UNCH -0.8000 8 C1 -9.9695 -3.9669 15.5503 C.2 1 UNCH 0.3890 9 C2 -9.7994 -5.0997 14.5323 C.2 1 UNCH 0.5000 10 C3 -8.8288 -5.1400 12.2366 C.3 1 UNCH -0.0310 11 C4 -8.5431 -3.7983 12.8621 C.3 1 UNCH 0.0690 12 C5 -11.3712 -3.4712 15.7834 C.3 1 UNCH 0.0610 13 C6 -7.1853 -3.2194 12.8442 C.2 1 UNCH 0.6300 14 H2 -11.1080 -7.7495 13.9751 H 1 UNCH 0.4000 15 H3 -8.3634 -2.3601 17.5211 H 1 UNCH 0.4000 16 H14 -5.7006 -2.6250 14.1312 H 1 UNCH 0.3700 17 H24 -7.1230 -3.2762 14.9205 H 1 UNCH 0.3700 18 H13 -9.8232 -5.3356 11.8621 H 1 UNCH 0.1000 19 H23 -8.0147 -5.6971 11.7954 H 1 UNCH 0.1000 20 H4 -9.3585 -3.0854 12.8735 H 1 UNCH 0.1000 21 H15 -12.0111 -3.7103 14.9295 H 1 UNCH 0.0000 22 H25 -11.7756 -3.9475 16.6805 H 1 UNCH 0.0000 23 H35 -11.3805 -2.3859 15.9127 H 1 UNCH 0.0000 @BOND 1 1 13 2 2 2 6 1 3 2 14 1 4 3 5 1 5 3 15 1 6 4 9 am 7 4 10 1 8 4 11 1 9 5 8 2 10 6 9 2 11 7 13 am 12 7 16 1 13 7 17 1 14 8 9 1 15 8 12 1 16 10 11 1 17 10 18 1 18 10 19 1 19 11 13 1 20 11 20 1 21 12 21 1 22 12 22 1 23 12 23 1 @SUBSTRUCTURE 1 UNCH 1 @COMMENT COMMENT Z,Z'-1-METHYL-2-(2-CARBAMOYLAZIRIDINO)-GLYOXIME 9909908391 @MOLECULE CUDPOG 25 26 1 0 0 SMALL USER_CHARGES @ATOM 1 S1 -11.5569 -5.0094 15.1087 S.2 1 UNCH -0.3800 2 N1 -8.9862 -3.9877 15.3118 N.3 1 UNCH -0.4771 3 N3 -10.3890 -3.5824 17.0538 N.2 1 UNCH -0.2110 4 N4 -9.3563 -2.9133 17.2996 N.2 1 UNCH -0.2460 5 C2 -10.2653 -4.2089 15.8273 C.2 1 UNCH 0.6510 6 C5 -8.4137 -2.9702 16.1550 C.3 1 UNCH 0.5461 7 C6 -7.0440 -3.3235 16.7428 C.3 1 UNCH 0.0000 8 C7 -8.4378 -1.5579 15.5492 C.3 1 UNCH 0.0000 9 C8 -8.3170 -4.6429 14.2365 C.2 1 UNCH 0.1170 10 C9 -8.6239 -5.9658 13.8839 C.2 1 UNCH -0.1500 11 C10 -7.9588 -6.6254 12.8424 C.2 1 UNCH -0.1500 12 C11 -6.9553 -5.9782 12.1348 C.2 1 UNCH -0.1500 13 C12 -6.6122 -4.6777 12.4795 C.2 1 UNCH -0.1500 14 C13 -7.2807 -4.0238 13.5233 C.2 1 UNCH -0.1500 15 H9 -9.3541 -6.5480 14.4370 H 1 UNCH 0.1500 16 H10 -8.2243 -7.6510 12.5972 H 1 UNCH 0.1500 17 H11 -6.4386 -6.4875 11.3260 H 1 UNCH 0.1500 18 H12 -5.8233 -4.1636 11.9356 H 1 UNCH 0.1500 19 H13 -6.9673 -3.0095 13.7296 H 1 UNCH 0.1500 20 H61 -8.2276 -0.8032 16.3168 H 1 UNCH 0.0000 21 H62 -9.4229 -1.3251 15.1276 H 1 UNCH 0.0000 22 H63 -7.7009 -1.4173 14.7572 H 1 UNCH 0.0000 23 H71 -6.7557 -2.6071 17.5210 H 1 UNCH 0.0000 24 H72 -7.0589 -4.3175 17.2052 H 1 UNCH 0.0000 25 H73 -6.2530 -3.3202 15.9879 H 1 UNCH 0.0000 @BOND 1 1 5 2 2 2 5 1 3 2 6 1 4 2 9 1 5 3 4 2 6 3 5 1 7 4 6 1 8 6 7 1 9 6 8 1 10 7 23 1 11 7 24 1 12 7 25 1 13 8 20 1 14 8 21 1 15 8 22 1 16 9 10 2 17 9 14 1 18 10 11 1 19 10 15 1 20 11 12 2 21 11 16 1 22 12 13 1 23 12 17 1 24 13 14 2 25 13 18 1 26 14 19 1 @SUBSTRUCTURE 1 UNCH 1 @COMMENT COMMENT 3,3-DIMETHYL-4-PHENYL-CDELTA-1--TRIAZOLINE-5-THIONE 9909908391 @MOLECULE CUGBEL 30 31 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 -9.5816 -4.4328 15.5887 C.2 1 UNCH 0.1857 2 C2 -9.0486 -3.6079 14.6666 C.2 1 UNCH 0.0650 3 C3 -7.6551 -3.8121 14.2495 C.2 1 UNCH -0.1382 4 C4 -7.0804 -2.9181 13.1700 C.3 1 UNCH 0.1382 5 C5 -5.7493 -3.4163 12.5989 C.3 1 UNCH 0.0000 6 C6 -4.8212 -3.8991 13.7050 C.3 1 UNCH 0.0000 7 C7 -5.4636 -5.0385 14.4962 C.3 1 UNCH 0.1382 8 C8 -6.9088 -4.7827 14.8232 C.2 1 UNCH -0.1238 9 C9 -7.5174 -5.6653 15.8670 C.2 1 UNCH 0.6156 10 N10 -8.8274 -5.4122 16.1714 N.3 1 UNCH -0.5390 11 O11 -10.8622 -4.3103 16.0729 O.3 1 UNCH -0.3567 12 C12 -11.7385 -5.2830 15.4915 C.3 1 UNCH 0.2800 13 C13 -13.1442 -5.0078 15.9909 C.3 1 UNCH 0.0000 14 C14 -9.8340 -2.5547 14.1072 C.1 1 UNCH 0.4921 15 N15 -10.4563 -1.7016 13.6247 N.1 1 UNCH -0.5571 16 O16 -6.8867 -6.5620 16.4140 O.2 1 UNCH -0.5700 17 H4 -6.9353 -1.9138 13.5886 H 1 UNCH 0.0000 18 H41 -7.7822 -2.8245 12.3323 H 1 UNCH 0.0000 19 H5 -5.2700 -2.6121 12.0291 H 1 UNCH 0.0000 20 H51 -5.9357 -4.2374 11.8947 H 1 UNCH 0.0000 21 H6 -3.8696 -4.2364 13.2790 H 1 UNCH 0.0000 22 H61 -4.5910 -3.0644 14.3794 H 1 UNCH 0.0000 23 H7 -5.3969 -5.9668 13.9151 H 1 UNCH 0.0000 24 H71 -4.8829 -5.1887 15.4140 H 1 UNCH 0.0000 25 H10 -9.2382 -5.9835 16.8977 H 1 UNCH 0.3700 26 H12 -11.7179 -5.2087 14.3974 H 1 UNCH 0.0000 27 H121 -11.4346 -6.2929 15.7907 H 1 UNCH 0.0000 28 H13 -13.1831 -5.0649 17.0837 H 1 UNCH 0.0000 29 H131 -13.4607 -3.9971 15.7128 H 1 UNCH 0.0000 30 H132 -13.8542 -5.7276 15.5741 H 1 UNCH 0.0000 @BOND 1 1 2 2 2 1 10 1 3 1 11 1 4 2 3 1 5 2 14 1 6 3 4 1 7 3 8 2 8 4 5 1 9 4 17 1 10 4 18 1 11 5 6 1 12 5 19 1 13 5 20 1 14 6 7 1 15 6 21 1 16 6 22 1 17 7 8 1 18 7 23 1 19 7 24 1 20 8 9 1 21 9 10 am 22 9 16 2 23 10 25 1 24 11 12 1 25 12 13 1 26 12 26 1 27 12 27 1 28 13 28 1 29 13 29 1 30 13 30 1 31 14 15 3 @SUBSTRUCTURE 1 UNCH 1 @COMMENT COMMENT 3-ETHOXY-5,6,7,8-TETRAHYDRO-1-HYDROXYISOQUINOLINE-4-CARBONI 9909908391 @MOLECULE CUNVAI 29 29 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 -10.1468 -1.5887 12.9078 C.2 1 CUNV 0.1330 2 C2 -9.4800 -1.2027 14.0751 C.2 1 CUNV -0.1500 3 C3 -8.8659 -2.1866 14.8759 C.2 1 CUNV 0.1330 4 C4 -8.8970 -3.5559 14.5223 C.2 1 CUNV 0.1000 5 C5 -9.5923 -3.9000 13.3461 C.2 1 CUNV -0.1500 6 C6 -10.2082 -2.9351 12.5407 C.2 1 CUNV -0.1500 7 C9 -7.8708 -6.7547 15.7388 C.2 1 CUNV 0.3890 8 C20 -7.9744 -8.2069 15.3091 C.2 1 CUNV 0.5090 9 O21 -7.0599 -8.9764 15.5738 O.2 1 CUNV -0.5700 10 N2 -10.7900 -0.5736 12.0628 N.2 1 CUNV 0.9070 11 N1 -8.1961 -1.7403 16.1064 N.2 1 CUNV 0.9070 12 N7 -8.3117 -4.5630 15.3180 N.3 1 CUNV -0.4580 13 N8 -8.4291 -5.8643 14.9703 N.2 1 CUNV -0.4920 14 O3 -10.6545 0.6129 12.3902 O.3 1 CUNV -0.5200 15 O4 -11.4264 -0.9656 11.0755 O.2 1 CUNV -0.5200 16 O2 -8.4803 -0.6150 16.5383 O.3 1 CUNV -0.5200 17 O1 -7.3865 -2.5119 16.6447 O.2 1 CUNV -0.5200 18 C10 -7.1051 -6.4824 17.0048 C.3 1 CUNV 0.0610 19 C22 -9.2169 -8.6051 14.5687 C.3 1 CUNV 0.0610 20 H2 -9.4391 -0.1522 14.3617 H 1 CUNV 0.1500 21 H5 -9.6549 -4.9439 13.0404 H 1 CUNV 0.1500 22 H6 -10.7263 -3.2558 11.6382 H 1 CUNV 0.1500 23 H7 -7.7042 -4.2426 16.0807 H 1 CUNV 0.4000 24 H101 -6.9346 -7.4031 17.5686 H 1 CUNV 0.0000 25 H102 -7.6689 -5.7991 17.6459 H 1 CUNV 0.0000 26 H103 -6.1394 -6.0355 16.7535 H 1 CUNV 0.0000 27 H221 -9.2200 -8.1527 13.5740 H 1 CUNV 0.0000 28 H222 -10.1008 -8.2950 15.1319 H 1 CUNV 0.0000 29 H223 -9.2415 -9.6933 14.4618 H 1 CUNV 0.0000 @BOND 1 1 10 1 2 1 6 1 3 1 2 2 4 2 20 1 5 2 3 1 6 3 11 1 7 3 4 2 8 4 12 1 9 4 5 1 10 5 21 1 11 5 6 2 12 6 22 1 13 7 18 1 14 7 13 2 15 7 8 1 16 8 19 1 17 8 9 2 18 10 15 2 19 10 14 1 20 11 17 2 21 11 16 1 22 12 23 1 23 12 13 1 24 18 26 1 25 18 25 1 26 18 24 1 27 19 29 1 28 19 28 1 29 19 27 1 @SUBSTRUCTURE 1 CUNV 1 @COMMENT COMMENT (E)-2,3-BUTANEDIONE-2',4'-DINITROPHENYLHYDRAZONE 9909908391 @MOLECULE CYGUAN01 32 33 1 0 0 SMALL USER_CHARGES @ATOM 1 CL1 -11.9847 -3.1332 10.1691 CL 1 CYGU -0.1770 2 N1 -8.6783 -4.2939 14.9009 N.2 1 CYGU -0.6929 3 C1 -7.5067 -3.4538 15.2380 C.3 1 CYGU 0.8586 4 N2 -7.1892 -3.6950 16.6189 N.3 1 CYGU -0.8191 5 C2 -7.5141 -4.8313 17.2454 C.2 1 CYGU 0.5500 6 N3 -8.3687 -5.6688 16.7842 N.2 1 CYGU -0.6510 7 C3 -9.0107 -5.3413 15.6538 C.2 1 CYGU 0.9098 8 C4 -6.2986 -3.8587 14.3880 C.3 1 CYGU 0.0000 9 C5 -7.8049 -1.9577 15.0849 C.3 1 CYGU 0.0000 10 N4 -6.8646 -5.0272 18.4020 N.3 1 CYGU -0.8500 11 N5 -10.0048 -6.1508 15.3578 N.3 1 CYGU -0.7544 12 C6 -9.4271 -4.0083 13.7928 C.2 1 CYGU 0.3490 13 C7 -9.0377 -4.4545 12.5239 C.2 1 CYGU -0.1500 14 C8 -9.8271 -4.1806 11.4021 C.2 1 CYGU -0.1500 15 C9 -11.0149 -3.4660 11.5460 C.2 1 CYGU 0.1770 16 C10 -11.4229 -3.0289 12.8043 C.2 1 CYGU -0.1500 17 C11 -10.6334 -3.3044 13.9246 C.2 1 CYGU -0.1500 18 H1 -6.4342 -3.5892 13.3361 H 1 CYGU 0.0000 19 H2 -6.1248 -4.9399 14.4353 H 1 CYGU 0.0000 20 H3 -5.3850 -3.3630 14.7368 H 1 CYGU 0.0000 21 H4 -8.0005 -1.6827 14.0430 H 1 CYGU 0.0000 22 H5 -6.9592 -1.3496 15.4277 H 1 CYGU 0.0000 23 H6 -8.6772 -1.6656 15.6811 H 1 CYGU 0.0000 24 H7 -6.5037 -3.0830 17.0415 H 1 CYGU 0.4000 25 H8 -6.2296 -4.3637 18.8208 H 1 CYGU 0.4000 26 H9 -7.0554 -5.8682 18.9356 H 1 CYGU 0.4000 27 H10 -10.1533 -6.9058 16.0133 H 1 CYGU 0.4500 28 H11 -10.5863 -6.0609 14.5428 H 1 CYGU 0.4500 29 H12 -8.1249 -5.0308 12.3923 H 1 CYGU 0.1500 30 H13 -9.5134 -4.5281 10.4190 H 1 CYGU 0.1500 31 H14 -12.3515 -2.4717 12.9166 H 1 CYGU 0.1500 32 H15 -10.9618 -2.9546 14.9016 H 1 CYGU 0.1500 @BOND 1 1 15 1 2 2 12 1 3 2 7 2 4 2 3 1 5 3 9 1 6 3 8 1 7 3 4 1 8 4 24 1 9 4 5 am 10 5 10 am 11 5 6 2 12 6 7 am 13 7 11 am 14 8 20 1 15 8 19 1 16 8 18 1 17 9 23 1 18 9 22 1 19 9 21 1 20 10 26 1 21 10 25 1 22 11 28 1 23 11 27 1 24 12 17 2 25 12 13 1 26 13 29 1 27 13 14 2 28 14 30 1 29 14 15 1 30 15 16 2 31 16 31 1 32 16 17 1 33 17 32 1 @SUBSTRUCTURE 1 CYGU 1 @COMMENT COMMENT 4,6-DIAMINO-1-(P-CHLOROPHENYL)-1,2-DIHYDRO-2,2-DIMETHYL-S-T 9909908391 @MOLECULE DABHAP 34 35 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 -8.0136 -7.7188 13.3797 C.2 1 DABH 0.1000 2 C2 -6.7760 -7.1793 13.7451 C.2 1 DABH -0.1500 3 C3 -6.6822 -6.2214 14.7581 C.2 1 DABH -0.1500 4 C4 -7.8440 -5.7896 15.3990 C.2 1 DABH -0.0090 5 C5 -9.0903 -6.3073 15.0397 C.2 1 DABH -0.1500 6 C6 -9.1678 -7.2655 14.0262 C.2 1 DABH -0.1500 7 N7 -8.1011 -8.6391 12.3520 N.3 1 DABH -0.9000 8 S8 -7.7571 -4.5425 16.6705 S.1 1 DABH 1.4970 9 O9 -6.4329 -3.9534 16.6167 O.2 1 DABH -0.6500 10 O10 -8.2090 -5.1975 17.8824 O.2 1 DABH -0.6500 11 N11 -8.8620 -3.4390 16.2434 N.2 1 DABH -0.6380 12 C12 -8.7494 -2.6479 15.2238 C.2 1 DABH 0.4856 13 C13 -7.6448 -2.5630 14.2298 C.2 1 DABH -0.1356 14 C14 -7.7750 -1.6699 13.2319 C.2 1 DABH 0.2477 15 N15 -8.8572 -0.8228 13.0637 N.2 1 DABH -0.6210 16 C16 -9.8081 -0.8947 13.9483 C.2 1 DABH 0.4390 17 N17 -9.7764 -1.7683 15.0001 N.3 1 DABH -0.5000 18 O18 -6.7240 -1.6228 12.3221 O.3 1 DABH -0.3567 19 C19 -6.8716 -0.6373 11.3053 C.3 1 DABH 0.2800 20 C20 -11.0006 0.0130 13.8097 C.3 1 DABH 0.0610 21 H2 -5.8689 -7.5052 13.2418 H 1 DABH 0.1500 22 H3 -5.7083 -5.8227 15.0323 H 1 DABH 0.1500 23 H5 -9.9958 -5.9769 15.5428 H 1 DABH 0.1500 24 H6 -10.1407 -7.6614 13.7459 H 1 DABH 0.1500 25 H7 -7.2629 -9.0168 11.9317 H 1 DABH 0.4000 26 H71 -8.9825 -9.0845 12.1365 H 1 DABH 0.4000 27 H13 -6.7645 -3.1821 14.3007 H 1 DABH 0.1500 28 H17 -10.5357 -1.7843 15.6672 H 1 DABH 0.4000 29 H19 -7.7507 -0.8404 10.6844 H 1 DABH 0.0000 30 H191 -5.9883 -0.6857 10.6615 H 1 DABH 0.0000 31 H192 -6.9189 0.3690 11.7351 H 1 DABH 0.0000 32 H20 -10.8711 0.6964 12.9661 H 1 DABH 0.0000 33 H201 -11.1240 0.5951 14.7272 H 1 DABH 0.0000 34 H202 -11.8974 -0.5915 13.6475 H 1 DABH 0.0000 @BOND 1 1 2 2 2 1 6 1 3 1 7 1 4 2 3 1 5 2 21 1 6 3 4 2 7 3 22 1 8 4 5 1 9 4 8 1 10 5 6 2 11 5 23 1 12 6 24 1 13 7 25 1 14 7 26 1 15 8 9 2 16 8 10 2 17 8 11 1 18 11 12 2 19 12 13 1 20 12 17 am 21 13 14 2 22 13 27 1 23 14 15 1 24 14 18 1 25 15 16 2 26 16 17 am 27 16 20 1 28 17 28 1 29 18 19 1 30 19 29 1 31 19 30 1 32 19 31 1 33 20 32 1 34 20 33 1 35 20 34 1 @SUBSTRUCTURE 1 DABH 1 @COMMENT COMMENT N-1--(6-METHOXY-2-METHYL-4-PYRIMIDINIUMYL)-SULFANILAMIDE MO 9909908391 @MOLECULE DADLAV 19 19 1 0 0 SMALL USER_CHARGES @ATOM 1 O1 -11.2635 -4.8593 16.2836 O.2 1 DADG -0.5700 2 O2 -8.3841 -5.5251 11.8578 O.2 1 DADG -0.5700 3 N1 -8.9477 -4.6246 16.2885 N.3 1 DADG -0.5390 4 N2 -10.9888 -5.0487 13.3573 N.3 1 DADG -0.9000 5 C1 -10.1880 -4.7933 15.7172 C.2 1 DADG 0.6156 6 C2 -9.9599 -4.8831 14.2320 C.2 1 DADG 0.1144 7 C3 -8.6300 -4.7597 14.0778 C.2 1 DADG 0.0144 8 C4 -7.9629 -4.6117 15.3500 C.2 1 DADG 0.1090 9 C5 -8.0164 -4.7374 12.7309 C.2 1 DADG 0.4946 10 C6 -6.9554 -3.7090 12.4394 C.3 1 DADG 0.0610 11 C7 -6.6686 -4.5165 15.6557 C.2 1 DADG -0.3000 12 H1 -8.8242 -4.5496 17.2872 H 1 DADG 0.3700 13 H2 -10.7806 -5.2626 12.3861 H 1 DADG 0.4000 14 H3 -11.9197 -5.1998 13.7340 H 1 DADG 0.4000 15 H4 -6.3391 -4.4259 16.6865 H 1 DADG 0.1500 16 H5 -5.8882 -4.5445 14.9040 H 1 DADG 0.1500 17 H6 -7.0058 -2.8748 13.1440 H 1 DADG 0.0000 18 H7 -7.1223 -3.3017 11.4377 H 1 DADG 0.0000 19 H8 -5.9689 -4.1762 12.4845 H 1 DADG 0.0000 @BOND 1 1 5 2 2 2 9 2 3 3 5 am 4 3 8 1 5 3 12 1 6 4 6 1 7 4 13 1 8 4 14 1 9 5 6 1 10 6 7 2 11 7 8 1 12 7 9 1 13 8 11 2 14 9 10 1 15 10 17 1 16 10 18 1 17 10 19 1 18 11 15 1 19 11 16 1 @SUBSTRUCTURE 1 DADG 1 @COMMENT COMMENT 4-ACETYL-3-AMINO-5-METHYLENE-CDELTA-3--PYRROLIN-2-ONE 9909908391 @MOLECULE DADLEZ 19 19 1 0 0 SMALL USER_CHARGES @ATOM 1 O1 -8.8125 -2.8926 13.2110 O.3 1 DADL -0.2267 2 C1 -8.1343 -2.5806 14.3516 C.2 1 DADL 0.5856 3 C2 -8.2559 -3.6357 15.3796 C.2 1 DADL 0.1144 4 C3 -9.0292 -4.5506 14.8036 C.2 1 DADL 0.0144 5 C4 -9.4082 -4.1182 13.4962 C.2 1 DADL 0.0767 6 N1 -7.4783 -1.4781 14.4519 N.2 1 DADL -0.8500 7 N2 -7.6421 -3.5369 16.5874 N.3 1 DADL -0.9000 8 C5 -9.3572 -5.8246 15.4788 C.2 1 DADL 0.4946 9 O2 -9.6726 -5.8425 16.6694 O.2 1 DADL -0.5700 10 C6 -10.2390 -4.6905 12.6204 C.2 1 DADL -0.3000 11 C7 -9.2658 -7.1036 14.6883 C.3 1 DADL 0.0610 12 H1 -8.6489 -6.9760 13.7949 H 1 DADL 0.0000 13 H2 -8.7909 -7.8701 15.3080 H 1 DADL 0.0000 14 H3 -10.2684 -7.4316 14.4040 H 1 DADL 0.0000 15 H4 -7.8741 -4.1993 17.3210 H 1 DADL 0.4000 16 H5 -7.1576 -2.6690 16.8004 H 1 DADL 0.4000 17 H6 -10.7585 -5.6206 12.8166 H 1 DADL 0.1500 18 H7 -10.4382 -4.2116 11.6657 H 1 DADL 0.1500 19 H8 -7.5970 -0.9755 13.5656 H 1 DADL 0.4000 @BOND 1 1 5 1 2 1 2 1 3 2 6 2 4 2 3 1 5 3 7 1 6 3 4 2 7 4 8 1 8 4 5 1 9 5 10 2 10 6 19 1 11 7 16 1 12 7 15 1 13 8 11 1 14 8 9 2 15 10 18 1 16 10 17 1 17 11 14 1 18 11 13 1 19 11 12 1 @SUBSTRUCTURE 1 DADL 1 @COMMENT COMMENT 4-ACETYL-3-AMINO-2-IMINO-5-METHYLENE-2,5-DIHYDROFURAN 9909908391 @MOLECULE DAFKIE 22 22 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 -9.2434 -3.9568 14.3984 C.2 1 UNCH 0.1790 2 C2 -8.0702 -3.2277 14.6164 C.2 1 UNCH -0.1500 3 C3 -7.1755 -2.9902 13.5693 C.2 1 UNCH -0.1500 4 C4 -7.4520 -3.4640 12.2812 C.2 1 UNCH -0.1435 5 C5 -8.6245 -4.1972 12.0623 C.2 1 UNCH -0.1500 6 C6 -9.5166 -4.4325 13.1121 C.2 1 UNCH -0.1500 7 C7 -6.4765 -3.2399 11.1637 C.3 1 UNCH 0.1435 8 C8 -11.8296 -4.6624 17.4506 C.3 1 UNCH 0.3001 9 N1 -10.1552 -4.1684 15.4457 N.2 1 UNCH -0.1790 10 N2 -9.8909 -5.2391 16.0275 N.2 1 UNCH -0.0620 11 N3 -10.7348 -5.5084 17.0540 N.3 1 UNCH -0.6081 12 H2 -7.8530 -2.8498 15.6118 H 1 UNCH 0.1500 13 H3 -6.2634 -2.4317 13.7668 H 1 UNCH 0.1500 14 H5 -8.8529 -4.5888 11.0737 H 1 UNCH 0.1500 15 H6 -10.4288 -4.9954 12.9330 H 1 UNCH 0.1500 16 H71 -5.9351 -2.2979 11.3009 H 1 UNCH 0.0000 17 H72 -5.7544 -4.0613 11.1273 H 1 UNCH 0.0000 18 H73 -6.9935 -3.1796 10.2002 H 1 UNCH 0.0000 19 H81 -12.3298 -5.1322 18.3015 H 1 UNCH 0.0000 20 H82 -11.4483 -3.6850 17.7571 H 1 UNCH 0.0000 21 H83 -12.5413 -4.5691 16.6264 H 1 UNCH 0.0000 22 H31 -10.5403 -6.3751 17.5441 H 1 UNCH 0.3700 @BOND 1 1 2 2 2 1 6 1 3 1 9 1 4 2 3 1 5 2 12 1 6 3 4 2 7 3 13 1 8 4 5 1 9 4 7 1 10 5 6 2 11 5 14 1 12 6 15 1 13 7 16 1 14 7 17 1 15 7 18 1 16 8 11 1 17 8 19 1 18 8 20 1 19 8 21 1 20 9 10 2 21 10 11 1 22 11 22 1 @SUBSTRUCTURE 1 UNCH 1 @COMMENT COMMENT 3-METHYL-1-P-TOLYL-TRIAZENE 9909908401 @MOLECULE DAFPUV 11 11 1 0 0 SMALL USER_CHARGES @ATOM 1 O1 -8.0220 -5.7506 12.4220 O.3 1 DAFN 0.2418 2 O2 -9.5691 -2.7345 15.2515 O.3 1 DAFN -0.5200 3 O3 -10.0880 -2.3751 13.1446 O.2 1 DAFN -0.5200 4 N1 -8.7765 -4.5776 12.4064 N.2 1 DAFN -0.4097 5 N2 -7.6303 -6.0854 13.7153 N.2 1 DAFN -0.4097 6 N3 -9.5446 -3.0300 14.0456 N.2 1 DAFN 0.9610 7 N4 -7.9723 -5.0989 15.8382 N.3 1 DAFN -0.8830 8 C1 -8.8312 -4.2178 13.6926 C.2 1 DAFN 0.3678 9 C2 -8.1336 -5.1328 14.5014 C.2 1 DAFN 0.3718 10 H1 -7.4434 -5.8215 16.3162 H 1 DAFN 0.4000 11 H2 -8.3593 -4.3686 16.4332 H 1 DAFN 0.4000 @BOND 1 1 4 1 2 1 5 1 3 2 6 1 4 3 6 2 5 4 8 2 6 5 9 2 7 6 8 am 8 7 9 am 9 7 10 1 10 7 11 1 11 8 9 1 @SUBSTRUCTURE 1 DAFN 1 @COMMENT COMMENT 3-AMINO-4-NITROFURAZANE (AT -120 DEG.C) 9909908401 @MOLECULE DAHBAP 23 23 1 0 0 SMALL USER_CHARGES @ATOM 1 O1 -8.5935 -5.5208 15.9221 O.3 1 UNCH -0.4355 2 O2 -6.0373 -6.0428 15.1830 O.2 1 UNCH -0.5700 3 O3 -10.1646 -2.2010 15.4022 O.2 1 UNCH -0.5700 4 N1 -7.9101 -4.7269 14.9766 N.3 1 UNCH -0.1335 5 N2 -10.9820 -4.1522 14.4845 N.3 1 UNCH -0.6602 6 C6 -8.5645 -3.6349 14.4610 C.2 1 UNCH 0.1234 7 C5 -7.9197 -2.8213 13.6065 C.2 1 UNCH -0.1500 8 C4 -6.5564 -3.1162 13.2204 C.2 1 UNCH -0.1500 9 C3 -5.9134 -4.1824 13.7203 C.2 1 UNCH -0.1356 10 C2 -6.6089 -5.0746 14.6880 C.2 1 UNCH 0.6156 11 C7 -9.9627 -3.2783 14.8388 C.2 1 UNCH 0.6156 12 C8 -12.3289 -3.8844 14.9576 C.3 1 UNCH 0.3001 13 C9 -10.8111 -5.3680 13.7021 C.3 1 UNCH 0.3001 14 H3 -8.3956 -1.9336 13.1993 H 1 UNCH 0.1500 15 H4 -6.0666 -2.4461 12.5202 H 1 UNCH 0.1500 16 H5 -4.8928 -4.4341 13.4638 H 1 UNCH 0.1500 17 H1 -7.8778 -6.1137 16.2338 H 1 UNCH 0.4000 18 H81 -12.6722 -4.7420 15.5441 H 1 UNCH 0.0000 19 H82 -12.3810 -2.9896 15.5830 H 1 UNCH 0.0000 20 H83 -12.9850 -3.7495 14.0926 H 1 UNCH 0.0000 21 H91 -9.8497 -5.4038 13.1874 H 1 UNCH 0.0000 22 H92 -10.8987 -6.2288 14.3713 H 1 UNCH 0.0000 23 H93 -11.6017 -5.4172 12.9469 H 1 UNCH 0.0000 @BOND 1 1 4 1 2 1 17 1 3 2 10 2 4 3 11 2 5 4 6 1 6 4 10 am 7 5 11 am 8 5 12 1 9 5 13 1 10 6 7 2 11 6 11 1 12 7 8 1 13 7 14 1 14 8 9 2 15 8 15 1 16 9 10 1 17 9 16 1 18 12 18 1 19 12 19 1 20 12 20 1 21 13 21 1 22 13 22 1 23 13 23 1 @SUBSTRUCTURE 1 UNCH 1 @COMMENT COMMENT N,N-DIMETHYL-1-HYDROXY-2(1H)-PYRIDINONE-6-CARBOXAMIDE 9909908401 @MOLECULE DAJXER 31 34 1 0 0 SMALL USER_CHARGES @ATOM 1 N1 -9.2515 -4.1930 15.5581 N.3 1 UNCH -0.5851 2 C2 -10.1236 -3.1532 15.7996 C.2 1 UNCH 0.6900 3 O1 -10.9294 -3.1520 16.7292 O.2 1 UNCH -0.5700 4 N3 -10.0836 -2.0906 14.9446 N.3 1 UNCH -0.4900 5 C4 -9.3665 -1.9267 13.7822 C.2 1 UNCH 0.5770 6 O2 -9.4845 -0.8675 13.1566 O.2 1 UNCH -0.5700 7 C5 -8.4149 -3.0849 13.3946 C.3 1 UNCH 0.0530 8 C6 -8.2784 -4.2240 14.4352 C.3 1 UNCH 0.2250 9 C7 -7.0311 -2.5437 12.9956 C.3 1 UNCH 0.0000 10 N11 -9.8079 -5.9783 13.4785 N.3 1 UNCH -0.6641 11 C21 -10.7615 -5.2500 12.8394 C.2 1 UNCH 0.4400 12 N31 -10.3964 -4.1794 12.2055 N.2 1 UNCH -0.7370 13 C41 -8.9267 -4.1130 12.3523 C.3 1 UNCH 0.2870 14 C51 -8.5702 -5.2702 13.3274 C.3 1 UNCH 0.2450 15 C8 -9.3593 -5.4007 16.3764 C.3 1 UNCH 0.3001 16 C9 -10.4098 -6.3693 15.8288 C.3 1 UNCH 0.0000 17 C10 -10.0156 -6.9864 14.4871 C.3 1 UNCH 0.3691 18 H3 -10.7224 -1.3408 15.1620 H 1 UNCH 0.3700 19 H6 -7.2647 -4.3234 14.8461 H 1 UNCH 0.0000 20 H21 -11.8028 -5.5971 12.9328 H 1 UNCH 0.0600 21 H41 -8.4098 -4.1351 11.3876 H 1 UNCH 0.0000 22 H51 -7.7296 -5.9019 13.0281 H 1 UNCH 0.0000 23 H71 -6.3354 -3.3515 12.7413 H 1 UNCH 0.0000 24 H72 -7.1076 -1.8862 12.1226 H 1 UNCH 0.0000 25 H73 -6.5894 -1.9679 13.8164 H 1 UNCH 0.0000 26 H81 -8.3750 -5.8802 16.4295 H 1 UNCH 0.0000 27 H82 -9.6342 -5.1150 17.3982 H 1 UNCH 0.0000 28 H91 -11.3745 -5.8565 15.7303 H 1 UNCH 0.0000 29 H92 -10.5522 -7.1797 16.5536 H 1 UNCH 0.0000 30 H101 -9.1049 -7.5856 14.6058 H 1 UNCH 0.0000 31 H102 -10.8030 -7.6756 14.1605 H 1 UNCH 0.0000 @BOND 1 1 2 am 2 1 8 1 3 1 15 1 4 2 3 2 5 2 4 am 6 4 5 am 7 4 18 1 8 5 6 2 9 5 7 1 10 7 8 1 11 7 9 1 12 7 13 1 13 8 14 1 14 8 19 1 15 9 23 1 16 9 24 1 17 9 25 1 18 10 11 am 19 10 14 1 20 10 17 1 21 11 12 2 22 11 20 1 23 12 13 1 24 13 14 1 25 13 21 1 26 14 22 1 27 15 16 1 28 15 26 1 29 15 27 1 30 16 17 1 31 16 28 1 32 16 29 1 33 17 30 1 34 17 31 1 @SUBSTRUCTURE 1 UNCH 1 @COMMENT COMMENT 14-METHYL-4,6,10,12-TETRA-AZATETRACYCLO(8.4.0.0-2,6-.0-3,14 9909908401 @MOLECULE DAKBAS 34 35 1 0 0 SMALL USER_CHARGES @ATOM 1 S1 -10.1938 -5.8426 17.9659 S.3 1 DAKB -0.9500 2 O1 -6.1667 -5.5163 12.4314 O.2 1 DAKB -0.5700 3 O2 -9.6481 -5.9499 10.9094 O.3 1 DAKB -0.5200 4 O3 -11.4444 -4.7386 10.5501 O.2 1 DAKB -0.5200 5 N1 -8.0839 -6.0923 16.3685 N.3 1 DAKB -0.6000 6 N2 -12.5690 -5.1559 14.7937 N.1 1 DAKB -0.5571 7 N3 -10.3495 -4.9456 11.0920 N.2 1 DAKB 0.9070 8 C1 -9.4430 -5.8241 16.3822 C.2 1 DAKB 0.0500 9 C2 -7.2765 -6.2627 15.2685 C.2 1 DAKB -0.0382 10 C3 -7.8038 -6.0499 14.0473 C.2 1 DAKB -0.1238 11 C4 -9.2395 -5.5751 13.8772 C.3 1 DAKB 0.4199 12 C5 -10.0475 -5.5887 15.1866 C.2 1 DAKB -0.0732 13 C6 -11.4539 -5.3541 15.0585 C.1 1 DAKB 0.4921 14 C7 -5.8681 -6.7088 15.5469 C.3 1 DAKB 0.1382 15 C8 -9.2777 -4.1804 13.2293 C.2 1 DAKB -0.1435 16 C9 -8.7647 -3.0855 13.9606 C.2 1 DAKB -0.1500 17 C10 -8.8008 -1.7833 13.4537 C.2 1 DAKB -0.1500 18 C11 -9.3510 -1.5334 12.2007 C.2 1 DAKB -0.1500 19 C12 -9.8618 -2.5885 11.4491 C.2 1 DAKB -0.1500 20 C13 -9.8201 -3.8992 11.9595 C.2 1 DAKB 0.1330 21 C14 -7.0083 -6.3208 12.8271 C.2 1 DAKB 0.4946 22 C15 -7.2396 -7.6358 12.1316 C.3 1 DAKB 0.0610 23 H1 -7.7312 -6.2616 17.3069 H 1 DAKB 0.4000 24 H4 -9.7380 -6.3127 13.2392 H 1 DAKB 0.0000 25 H17 -5.8753 -7.6520 16.1039 H 1 DAKB 0.0000 26 H27 -5.2746 -6.8689 14.6431 H 1 DAKB 0.0000 27 H37 -5.3498 -5.9574 16.1522 H 1 DAKB 0.0000 28 H9 -8.3399 -3.2439 14.9542 H 1 DAKB 0.1500 29 H10 -8.4038 -0.9658 14.0510 H 1 DAKB 0.1500 30 H11 -9.3831 -0.5185 11.8137 H 1 DAKB 0.1500 31 H12 -10.2893 -2.3855 10.4694 H 1 DAKB 0.1500 32 H115 -7.3079 -7.4685 11.0536 H 1 DAKB 0.0000 33 H215 -8.1687 -8.1038 12.4678 H 1 DAKB 0.0000 34 H315 -6.4054 -8.3075 12.3500 H 1 DAKB 0.0000 @BOND 1 1 8 1 2 2 21 2 3 3 7 1 4 4 7 2 5 5 23 1 6 5 9 1 7 5 8 1 8 6 13 3 9 7 20 1 10 8 12 2 11 9 14 1 12 9 10 2 13 10 21 1 14 10 11 1 15 11 24 1 16 11 15 1 17 11 12 1 18 12 13 1 19 14 27 1 20 14 26 1 21 14 25 1 22 15 20 1 23 15 16 2 24 16 28 1 25 16 17 1 26 17 29 1 27 17 18 2 28 18 30 1 29 18 19 1 30 19 31 1 31 19 20 2 32 21 22 1 33 22 34 1 34 22 33 1 35 22 32 1 @SUBSTRUCTURE 1 DAKB 1 @COMMENT COMMENT MORPHOLINIUM 5-ACETYL-3-CYANO-1,4-DIHYDRO-6-METHYL-4-(2-NIT 9909908401 @MOLECULE DAKDOI 36 39 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 1.4628 -3.2676 7.9448 C.2 1 UNCH 0.5438 2 C2 1.2729 -2.0157 7.1650 C.2 1 UNCH 0.0862 3 C3 1.1642 -0.7925 7.8369 C.2 1 UNCH -0.1500 4 C4 0.9707 0.3849 7.1120 C.2 1 UNCH -0.1500 5 C5 0.8797 0.3355 5.7216 C.2 1 UNCH 0.1770 6 C6 0.9775 -0.8814 5.0440 C.2 1 UNCH -0.1500 7 C7 1.1765 -2.0717 5.7622 C.2 1 UNCH -0.1435 8 C8 1.2554 -3.4134 5.0488 C.3 1 UNCH 0.5126 9 C9 -0.1453 -4.0005 4.8736 C.3 1 UNCH 0.0610 10 C10 -0.1132 -5.2215 4.0114 C.2 1 UNCH 0.6590 11 C11 3.3553 -4.7909 5.4524 C.2 1 UNCH 0.1000 12 C12 3.6591 -4.9997 4.0973 C.2 1 UNCH -0.1500 13 C13 4.8981 -5.4943 3.6571 C.2 1 UNCH -0.1500 14 C14 5.8591 -5.7921 4.6252 C.2 1 UNCH 0.0400 15 C15 5.6188 -5.6151 5.9869 C.2 1 UNCH 0.2272 16 C16 4.3595 -5.1167 6.3887 C.2 1 UNCH -0.1500 17 CL1 0.6365 1.7864 4.8299 CL 1 UNCH -0.1770 18 N1 1.7988 -4.3911 7.2216 N.3 1 UNCH -0.4100 19 N2 2.1042 -4.3058 5.8597 N.3 1 UNCH -0.4891 20 N3 6.6796 -5.9581 6.8186 N.2 1 UNCH -0.2272 21 N4 7.7230 -6.3944 6.1343 N.2 1 UNCH -0.2207 22 O1 1.3004 -3.2946 9.1588 O.2 1 UNCH -0.5700 23 O2 -0.4638 -6.3442 4.3311 O.2 1 UNCH -0.5700 24 O3 0.2940 -4.9692 2.7520 O.3 1 UNCH -0.6500 25 S1 7.4619 -6.4043 4.4842 S.3 1 UNCH 0.1807 26 H3 1.2313 -0.7557 8.9228 H 1 UNCH 0.1500 27 H4 0.8904 1.3333 7.6376 H 1 UNCH 0.1500 28 H6 0.8983 -0.8999 3.9592 H 1 UNCH 0.1500 29 H8 1.7086 -3.2254 4.0695 H 1 UNCH 0.0000 30 H91 -0.8292 -3.2816 4.4055 H 1 UNCH 0.0000 31 H92 -0.5969 -4.2745 5.8349 H 1 UNCH 0.0000 32 H12 2.9185 -4.8027 3.3263 H 1 UNCH 0.1500 33 H13 5.0949 -5.6453 2.6004 H 1 UNCH 0.1500 34 H16 4.2073 -4.9708 7.4536 H 1 UNCH 0.1500 35 H10 1.8708 -5.2937 7.6809 H 1 UNCH 0.3700 36 H30 0.1967 -5.8375 2.3021 H 1 UNCH 0.5000 @BOND 1 1 2 1 2 1 18 am 3 1 22 2 4 2 3 2 5 2 7 1 6 3 4 1 7 3 26 1 8 4 5 2 9 4 27 1 10 5 6 1 11 5 17 1 12 6 7 2 13 6 28 1 14 7 8 1 15 8 9 1 16 8 19 1 17 8 29 1 18 9 10 1 19 9 30 1 20 9 31 1 21 10 23 2 22 10 24 1 23 11 12 1 24 11 16 2 25 11 19 1 26 12 13 2 27 12 32 1 28 13 14 1 29 13 33 1 30 14 15 2 31 14 25 1 32 15 16 1 33 15 20 1 34 16 34 1 35 18 19 1 36 18 35 1 37 20 21 2 38 21 25 1 39 24 36 1 @SUBSTRUCTURE 1 UNCH 1 @COMMENT COMMENT 2-(1,2,3-BENZOTHIADIAZOL-5-YL)-7-CHLORO-4-OXO-1,2,3,4-TETRA 9909908401 @MOLECULE DAPSUO03 29 30 1 0 0 SMALL USER_CHARGES @ATOM 1 S1 -6.4954 -5.8950 13.5985 S.1 1 DAPS 1.3180 2 O1 -6.4093 -6.0918 12.1625 O.2 1 DAPS -0.6500 3 O2 -5.4176 -6.3308 14.4683 O.2 1 DAPS -0.6500 4 N1 -11.5302 -8.5365 15.3777 N.3 1 DAPS -0.9000 5 N2 -7.2888 -0.0856 14.6544 N.3 1 DAPS -0.9000 6 C1 -7.9895 -6.6967 14.1313 C.2 1 DAPS -0.0090 7 C2 -7.9794 -7.5240 15.2545 C.2 1 DAPS -0.1500 8 C3 -9.1656 -8.1409 15.6610 C.2 1 DAPS -0.1500 9 C4 -10.3528 -7.9548 14.9459 C.2 1 DAPS 0.1000 10 C5 -10.3444 -7.1160 13.8271 C.2 1 DAPS -0.1500 11 C6 -9.1663 -6.4926 13.4084 C.2 1 DAPS -0.1500 12 C7 -6.7212 -4.1584 13.9024 C.2 1 DAPS -0.0090 13 C8 -6.7664 -3.6983 15.2197 C.2 1 DAPS -0.1500 14 C9 -6.9499 -2.3349 15.4633 C.2 1 DAPS -0.1500 15 C10 -7.0677 -1.4275 14.4060 C.2 1 DAPS 0.1000 16 C11 -7.0272 -1.9087 13.0936 C.2 1 DAPS -0.1500 17 C12 -6.8444 -3.2696 12.8341 C.2 1 DAPS -0.1500 18 H1 -7.0653 -7.6955 15.8183 H 1 DAPS 0.1500 19 H2 -9.1542 -8.7762 16.5433 H 1 DAPS 0.1500 20 H3 -11.2602 -6.9457 13.2664 H 1 DAPS 0.1500 21 H4 -9.1776 -5.8594 12.5245 H 1 DAPS 0.1500 22 H5 -6.6579 -4.3843 16.0563 H 1 DAPS 0.1500 23 H6 -6.9944 -1.9832 16.4911 H 1 DAPS 0.1500 24 H7 -7.1331 -1.2220 12.2573 H 1 DAPS 0.1500 25 H8 -6.8015 -3.6183 11.8049 H 1 DAPS 0.1500 26 H9 -12.3694 -8.4665 14.8183 H 1 DAPS 0.4000 27 H10 -11.5210 -9.2041 16.1367 H 1 DAPS 0.4000 28 H11 -7.2943 0.5800 13.8936 H 1 DAPS 0.4000 29 H12 -7.2396 0.2737 15.5980 H 1 DAPS 0.4000 @BOND 1 1 12 1 2 1 6 1 3 1 3 2 4 1 2 2 5 4 27 1 6 4 26 1 7 4 9 1 8 5 29 1 9 5 28 1 10 5 15 1 11 6 11 2 12 6 7 1 13 7 18 1 14 7 8 2 15 8 19 1 16 8 9 1 17 9 10 2 18 10 20 1 19 10 11 1 20 11 21 1 21 12 17 1 22 12 13 2 23 13 22 1 24 13 14 1 25 14 23 1 26 14 15 2 27 15 16 1 28 16 24 1 29 16 17 2 30 17 25 1 @SUBSTRUCTURE 1 DAPS 1 @COMMENT COMMENT 4,4'-DIAMINODIPHENYL SULFONE (REDETERMINATION OF DICKINSON 9909908401 @MOLECULE DARDEF 30 32 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 -7.9958 -4.6278 11.2511 C.3 1 UNCH 0.2300 2 S2 -6.7046 -5.5232 12.1697 S.3 1 UNCH -0.3710 3 C3 -7.1983 -4.8629 13.7275 C.2 1 UNCH 0.6410 4 N4 -8.1505 -3.9114 13.5432 N.3 1 UNCH -0.7882 5 C5 -8.4544 -2.8772 14.5118 C.3 1 UNCH 0.7801 6 S6 -8.3032 -1.3022 13.5371 S.3 1 UNCH -0.4600 7 C7 -8.0217 -2.1579 11.9552 C.3 1 UNCH 0.2300 8 C8 -8.5549 -3.5677 12.1939 C.3 1 UNCH 0.3691 9 N9 -6.7093 -5.1953 14.8670 N.2 1 UNCH -0.6960 10 C10 -5.6829 -6.2227 1