|
|
@MOLECULE
AGLYSL01
10 9 1 0 0
SMALL
USER_CHARGES
@ATOM
1 C1 -1.6234 1.6965 8.8431 C.3 1 AGLY 0.3310
2 C2 -1.5438 0.1710 8.8960 C.2 1 AGLY 0.6590
3 H1 -1.5827 1.7640 6.8094 H 1 AGLY 0.3600
4 H3 -0.1271 1.8630 7.4736 H 1 AGLY 0.3600
5 H5 -2.6707 1.9987 8.9343 H 1 AGLY 0.0000
6 H6 -1.0462 2.1092 9.6756 H 1 AGLY 0.0000
7 H7 -2.3655 0.3289 10.6732 H 1 AGLY 0.5000
8 N1 -1.0818 2.2182 7.5784 N.3 1 AGLY -0.9900
9 O5 -2.0344 -0.3437 10.0478 O.3 1 AGLY -0.6500
10 O6 -1.0893 -0.5326 8.0048 O.2 1 AGLY -0.5700
@BOND
1 1 2 1
2 1 5 1
3 1 6 1
4 1 8 1
5 2 9 1
6 2 10 2
7 3 8 1
8 4 8 1
9 7 9 1
@SUBSTRUCTURE
1 AGLY 1
@COMMENT
COMMENT AMMONIUM GLYCINIUM SULFATE (NEUTRON STUDY) PEPSEQ A=1 GLY
@MOLECULE
AMHTAR01
15 14 1 0 0
SMALL
USER_CHARGES
@ATOM
1 O1 6.0329 4.1505 3.0521 O.3 1 CHGB -0.6500
2 O2 6.0663 6.3454 3.3434 O.2 1 CHGB -0.5700
3 O3 3.3628 6.5809 2.4858 O.3 1 CHGB -0.6800
4 O4 3.0917 4.7690 4.8310 O.3 1 CHGB -0.6800
5 O5 1.4779 4.5967 1.7561 O.2 1 CHGB -0.9000
6 O6 0.9232 3.6514 3.7696 O.3 1 CHGB -0.9000
7 C1 5.4114 5.3557 3.0467 C.2 1 CHGB 0.6590
8 C2 3.9637 5.2827 2.5659 C.3 1 CHGB 0.3410
9 C3 3.1574 4.3301 3.4494 C.3 1 CHGB 0.1740
10 C4 1.7124 4.1626 2.9176 C.2 1 CHGB 0.9060
11 H1 4.0141 4.9061 1.5362 H 1 CHGB 0.0000
12 H2 3.6146 3.3340 3.4620 H 1 CHGB 0.0000
13 H3 2.4715 6.3967 2.1130 H 1 CHGB 0.4000
14 H4 2.1962 4.4581 5.1047 H 1 CHGB 0.4000
15 H5 6.9144 4.3825 3.4068 H 1 CHGB 0.5000
@BOND
1 1 7 1
2 1 15 1
3 2 7 2
4 3 8 1
5 3 13 1
6 4 9 1
7 4 14 1
8 5 10 2
9 6 10 1
10 7 8 1
11 8 9 1
12 8 11 1
13 9 10 1
14 9 12 1
@SUBSTRUCTURE
1 CHGB 1
@COMMENT
COMMENT AMMONIUM HYDROGEN D-TARTRATE (REDETERMINATION OF VAN BOMMEL
@MOLECULE
AMPTRB10
25 26 1 0 0
SMALL
USER_CHARGES
@ATOM
1 N1 -8.1919 -2.5996 15.5208 N.2 1 AMPT -0.1790
2 C2 -7.3473 -2.9481 16.4744 C.2 1 AMPT 0.7710
3 N2 -7.0280 -2.0314 17.4497 N.3 1 AMPT -0.9000
4 N3 -6.8030 -4.1635 16.5533 N.2 1 AMPT -0.6200
5 C4 -7.1510 -5.0414 15.5932 C.2 1 AMPT 0.4100
6 N4 -6.4861 -6.2649 15.6298 N.3 1 AMPT -0.9000
7 C41 -8.0373 -4.7459 14.5496 C.2 1 AMPT 0.3100
8 N5 -8.3988 -5.6364 13.5890 N.2 1 AMPT -0.6200
9 C6 -9.2723 -5.2287 12.6323 C.2 1 AMPT 0.1665
10 C61 -9.6407 -6.2351 11.5828 C.3 1 AMPT 0.1435
11 C7 -9.7914 -3.9347 12.6414 C.2 1 AMPT 0.1665
12 C71 -10.7592 -3.4605 11.5968 C.3 1 AMPT 0.1435
13 N8 -9.4417 -3.0372 13.6053 N.2 1 AMPT -0.6200
14 C81 -8.5630 -3.4458 14.5572 C.2 1 AMPT 0.6710
15 H1 -8.6125 -1.6818 15.5170 H 1 AMPT 0.4570
16 H21 -6.8788 -1.0653 17.1879 H 1 AMPT 0.4000
17 H22 -6.2924 -2.3987 18.0542 H 1 AMPT 0.4000
18 H41 -5.9528 -6.4036 16.4824 H 1 AMPT 0.4000
19 H42 -7.0593 -7.0612 15.3599 H 1 AMPT 0.4000
20 H61 -10.7172 -6.4303 11.6018 H 1 AMPT 0.0000
21 H62 -9.1241 -7.1845 11.7587 H 1 AMPT 0.0000
22 H63 -9.3526 -5.8752 10.5905 H 1 AMPT 0.0000
23 H71 -11.0461 -2.4198 11.7801 H 1 AMPT 0.0000
24 H72 -11.6693 -4.0677 11.6153 H 1 AMPT 0.0000
25 H73 -10.3048 -3.5133 10.6028 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
@MOLECULE
ARGIND11
26 25 1 0 0
SMALL
USER_CHARGES
@ATOM
1 C1 -9.4236 -3.9134 16.1526 C.2 1 ARGI 0.9060
2 C2 -7.8705 -3.8619 16.1247 C.3 1 ARGI 0.1640
3 C3 -7.3586 -3.4410 14.7361 C.3 1 ARGI 0.0000
4 C4 -7.5729 -4.4157 13.5579 C.3 1 ARGI 0.0000
5 C5 -8.8860 -4.2251 12.7890 C.3 1 ARGI 0.3276
6 C6 -11.2501 -4.1623 13.5988 C.2 1 ARGI 1.2000
7 H1 -7.9647 -5.8794 16.1666 H 1 ARGI 0.3600
8 H3 -7.5456 -3.1159 16.8598 H 1 ARGI 0.0000
9 H4 -7.4554 -5.2638 17.5407 H 1 ARGI 0.3600
10 H6 -7.7736 -2.4595 14.4740 H 1 ARGI 0.0000
11 H7 -6.2742 -3.2886 14.8304 H 1 ARGI 0.0000
12 H9 -6.7611 -4.2348 12.8412 H 1 ARGI 0.0000
13 H10 -7.4716 -5.4570 13.8808 H 1 ARGI 0.0000
14 H12 -9.0173 -3.1655 12.5477 H 1 ARGI 0.0000
15 H13 -8.8454 -4.7980 11.8571 H 1 ARGI 0.0000
16 H14 -9.8566 -5.3053 14.3719 H 1 ARGI 0.4500
17 H15 -11.0819 -3.0491 11.8990 H 1 ARGI 0.4500
18 H16 -12.5789 -2.8604 12.7633 H 1 ARGI 0.4500
19 H17 -11.5793 -4.8989 15.4167 H 1 ARGI 0.4500
20 H18 -12.9222 -4.0055 14.7891 H 1 ARGI 0.4500
21 N1 -7.3046 -5.1800 16.5326 N.3 1 ARGI -0.9900
22 N2 -11.6823 -3.3087 12.6644 N.3 1 ARGI -0.9667
23 N3 -10.0324 -4.7112 13.5460 N.2 1 ARGI -0.8443
24 N4 -12.0658 -4.4933 14.5978 N.3 1 ARGI -0.9667
25 O1 -9.9392 -5.0804 16.0320 O.2 1 ARGI -0.9000
26 O3 -10.0475 -2.8208 16.1127 O.3 1 ARGI -0.9000
@BOND
1 1 26 1
2 1 25 2
3 1 2 1
4 2 21 1
5 2 8 1
6 2 3 1
7 3 11 1
8 3 10 1
9 3 4 1
10 4 13 1
11 4 12 1
12 4 5 1
13 5 23 1
14 5 15 1
15 5 14 1
16 6 24 am
17 6 23 2
18 6 22 am
19 7 21 1
20 9 21 1
21 16 23 1
22 17 22 1
23 18 22 1
24 19 24 1
25 20 24 1
@SUBSTRUCTURE
1 ARGI 1
@COMMENT
COMMENT L-ARGININE DIHYDRATE (NEUTRON STUDY) PEPSEQ A=1 ARG
@MOLECULE
BAOXLM01
6 5 1 0 0
SMALL
USER_CHARGES
@ATOM
1 O1 -8.4475 -5.5931 13.3076 O.2 1 CHGB -0.9000
2 O2 -9.3541 -5.5931 15.4096 O.3 1 CHGB -0.9000
3 C1 -8.9008 -5.0134 14.3586 C.2 1 CHGB 0.8000
4 C1F -8.9008 -3.4540 14.3586 C.2 1 CHGB 0.8000
5 O1F -8.4475 -2.8743 13.3076 O.2 1 CHGB -0.9000
6 O2F -9.3541 -2.8743 15.4096 O.3 1 CHGB -0.9000
@BOND
1 1 3 2
2 2 3 1
3 3 4 1
4 4 5 2
5 4 6 1
@SUBSTRUCTURE
1 CHGB 1
@COMMENT
COMMENT BARIUM OXALATE MONOHYDRATE
@MOLECULE
BBSPRT10
24 25 1 0 0
SMALL
USER_CHARGES
@ATOM
1 BR1 -11.7206 -8.1008 15.0551 BR 1 BBSP -0.1110
2 S1 -9.2362 -1.6115 11.7041 S.3 1 BBSP -0.3580
3 S2 -7.3421 -3.5061 16.1557 S.3 1 BBSP 1.4470
4 O1 -9.1295 -4.1509 12.4379 O.2 1 BBSP -0.5700
5 O2 -7.8958 -2.5619 17.0995 O.3 1 BBSP -0.6500
6 O3 -6.0664 -4.1510 16.3659 O.3 1 BBSP -0.6500
7 N1 -7.2304 -2.7171 14.6762 N.3 1 BBSP -0.8650
8 C1 -8.9510 -2.9834 12.7050 C.2 1 BBSP 0.6580
9 C2 -8.3962 -2.1511 13.9087 C.3 1 BBSP 0.3600
10 C3 -8.0751 -0.9771 12.9464 C.3 1 BBSP 0.2170
11 C4 -8.5537 -4.7627 15.8442 C.2 1 BBSP -0.0090
12 C5 -8.1675 -5.9435 15.2018 C.2 1 BBSP -0.1500
13 C6 -9.1177 -6.9383 14.9634 C.2 1 BBSP -0.1500
14 C7 -10.4369 -6.7510 15.3784 C.2 1 BBSP 0.1110
15 C8 -10.8172 -5.5803 16.0366 C.2 1 BBSP -0.1500
16 C9 -9.8718 -4.5815 16.2766 C.2 1 BBSP -0.1500
17 H1 -6.4251 -3.0464 14.1407 H 1 BBSP 0.4200
18 H2 -9.2008 -1.8904 14.6119 H 1 BBSP 0.0000
19 H31 -7.0365 -0.9493 12.5974 H 1 BBSP 0.0000
20 H32 -8.3230 0.0106 13.3474 H 1 BBSP 0.0000
21 H5 -7.1391 -6.0958 14.8821 H 1 BBSP 0.1500
22 H6 -8.8221 -7.8521 14.4536 H 1 BBSP 0.1500
23 H8 -11.8433 -5.4410 16.3683 H 1 BBSP 0.1500
24 H9 -10.1698 -3.6760 16.8011 H 1 BBSP 0.1500
@BOND
1 1 14 1
2 2 10 1
3 2 8 1
4 3 11 1
5 3 7 1
6 3 6 1
7 3 5 1
8 4 8 2
9 7 17 1
10 7 9 1
11 8 9 1
12 9 18 1
13 9 10 1
14 10 20 1
15 10 19 1
16 11 16 1
17 11 12 2
18 12 21 1
19 12 13 1
20 13 22 1
21 13 14 2
22 14 15 1
23 15 23 1
24 15 16 2
25 16 24 1
@SUBSTRUCTURE
1 BBSP 1
@COMMENT
COMMENT (S)-ALPHA-(P-BROMOBENZENESULFONAMIDO)-BETA-PROPIOTHIOLACTON
@MOLECULE
BEVJER10
24 24 1 0 0
SMALL
USER_CHARGES
@ATOM
1 C1 -8.5626 -3.4018 13.6992 C.2 1 CHGB -0.0310
2 C2 -8.2870 -4.8168 13.9343 C.2 1 CHGB -0.0310
3 C3 -8.4006 -2.5213 12.6800 C.2 1 CHGB 0.1610
4 C4 -7.8420 -2.8938 11.4184 C.1 1 CHGB 0.4921
5 N5 -7.4410 -3.2487 10.3907 N.1 1 CHGB -0.5571
6 C6 -8.9419 -1.1990 12.7078 C.1 1 CHGB 0.4921
7 N7 -9.4476 -0.1568 12.7430 N.1 1 CHGB -0.5571
8 C8 -7.3061 -5.6973 13.6137 C.2 1 CHGB 0.1610
9 C9 -6.1483 -5.3248 12.8632 C.1 1 CHGB 0.4921
10 N10 -5.1966 -4.9699 12.3053 N.1 1 CHGB -0.5571
11 C11 -7.2482 -7.0196 14.1526 C.1 1 CHGB 0.4921
12 N12 -7.2032 -8.0618 14.6575 N.1 1 CHGB -0.5571
13 C1B -9.2053 -3.4018 15.0108 C.2 1 CHGB -0.0310
14 C2B -9.4809 -4.8168 14.7757 C.2 1 CHGB -0.0310
15 C3B -9.3673 -2.5213 16.0300 C.2 1 CHGB 0.1610
16 C8B -10.4618 -5.6973 15.0963 C.2 1 CHGB 0.1610
17 C4B -9.9259 -2.8938 17.2916 C.1 1 CHGB 0.4921
18 C6B -8.8260 -1.1990 16.0022 C.1 1 CHGB 0.4921
19 C9B -11.6196 -5.3248 15.8468 C.1 1 CHGB 0.4921
20 C11B -10.5197 -7.0196 14.5574 C.1 1 CHGB 0.4921
21 N5B -10.3269 -3.2487 18.3193 N.1 1 CHGB -0.5571
22 N7B -8.3203 -0.1568 15.9670 N.1 1 CHGB -0.5571
23 N10B -12.5713 -4.9699 16.4047 N.1 1 CHGB -0.5571
24 N12B -10.5647 -8.0618 14.0525 N.1 1 CHGB -0.5571
@BOND
1 1 2 1
2 1 3 2
3 1 13 1
4 2 8 2
5 2 14 1
6 3 4 1
7 3 6 1
8 4 5 3
9 6 7 3
10 8 9 1
11 8 11 1
12 9 10 3
13 11 12 3
14 13 14 1
15 13 15 2
16 14 16 2
17 15 17 1
18 15 18 1
19 16 19 1
20 16 20 1
21 17 21 3
22 18 22 3
23 19 23 3
24 20 24 3
@SUBSTRUCTURE
1 CHGB 1
@COMMENT
COMMENT BIS(DIMETHYLAMMONIUM) (3,4-BIS(DICYANOMETHYLENE)-1-CYCLOBUT
@MOLECULE
BEWCUB
59 61 1 0 0
SMALL
USER_CHARGES
@ATOM
1 N1 -9.4601 -4.5425 14.5213 N.3 1 BEWC -0.3940
2 C2 -8.1473 -4.4467 14.0828 C.2 1 BEWC 0.1234
3 C3 -7.9618 -5.0830 12.9159 C.2 1 BEWC -0.0822
4 C4 -9.2455 -5.6722 12.4107 C.3 1 BEWC 0.1382
5 C5 -10.2040 -5.4037 13.5710 C.3 1 BEWC 0.3630
6 C6 -11.2033 -4.2688 13.4898 C.2 1 BEWC -0.2400
7 C7 -10.3129 -3.4839 14.3486 C.2 1 BEWC 0.7010
8 C8 -12.3860 -4.0450 12.8869 C.2 1 BEWC -0.2454
9 S9 -6.4387 -5.1715 12.0259 S.2 1 BEWC 0.3880
10 C10 -5.5544 -6.3431 13.0558 C.2 1 BEWC -0.0940
11 C11 -5.9147 -7.6330 13.0506 C.2 1 BEWC -0.0410
12 N12 -5.2880 -8.5778 13.8276 N.3 1 BEWC -0.5390
13 C13 -5.6988 -9.8981 13.8837 C.2 1 BEWC 0.5690
14 O14 -6.6875 -10.3451 13.3093 O.2 1 BEWC -0.5700
15 C15 -4.8365 -10.7609 14.7670 C.3 1 BEWC 0.0610
16 O16 -6.7786 -5.9093 10.7644 O.2 1 BEWC -0.5000
17 C17 -13.1350 -2.7421 13.0269 C.3 1 BEWC 0.1382
18 C18 -13.1091 -5.0480 12.0072 C.3 1 BEWC 0.4182
19 O19 -12.3381 -6.2441 11.8532 O.3 1 BEWC -0.4300
20 C20 -12.9335 -7.1782 11.0619 C.2 1 BEWC 0.6590
21 O21 -14.0265 -7.0600 10.5279 O.2 1 BEWC -0.5700
22 C22 -12.0496 -8.3811 10.9366 C.3 1 BEWC 0.0610
23 O23 -10.2700 -2.3231 14.6953 O.2 1 BEWC -0.5700
24 C24 -7.1266 -3.6904 14.8642 C.2 1 BEWC 0.7056
25 O25 -5.9639 -3.5412 14.5182 O.2 1 BEWC -0.5700
26 O26 -7.6699 -3.2326 16.0185 O.3 1 BEWC -0.4300
27 C27 -6.8102 -2.4243 16.8301 C.3 1 BEWC 0.4235
28 C28 -6.8193 -0.9896 16.3597 C.2 1 BEWC -0.1435
29 C29 -5.6228 -0.3478 16.0074 C.2 1 BEWC -0.1500
30 C30 -5.6308 0.9795 15.5706 C.2 1 BEWC -0.1500
31 C31 -6.8456 1.6714 15.4844 C.2 1 BEWC 0.1330
32 C32 -8.0475 1.0441 15.8312 C.2 1 BEWC -0.1500
33 C33 -8.0283 -0.2823 16.2685 C.2 1 BEWC -0.1500
34 N34 -6.8579 3.0651 15.0242 N.2 1 BEWC 0.9070
35 O35 -5.7746 3.5764 14.7045 O.3 1 BEWC -0.5200
36 O36 -7.9487 3.6524 14.9859 O.2 1 BEWC -0.5200
37 H1 -9.5681 -5.1885 11.4826 H 1 BEWC 0.0000
38 H2 -9.1419 -6.7483 12.2370 H 1 BEWC 0.0000
39 H3 -10.5571 -6.3194 14.0629 H 1 BEWC 0.0000
40 H4 -4.7422 -5.9900 13.6810 H 1 BEWC 0.1500
41 H5 -6.7308 -7.9971 12.4261 H 1 BEWC 0.1500
42 H6 -4.4928 -8.2952 14.3885 H 1 BEWC 0.3700
43 H7 -3.8377 -10.3338 14.8926 H 1 BEWC 0.0000
44 H8 -5.3121 -10.8598 15.7462 H 1 BEWC 0.0000
45 H9 -4.7281 -11.7479 14.3085 H 1 BEWC 0.0000
46 H10 -14.1282 -2.9217 13.4518 H 1 BEWC 0.0000
47 H11 -12.6240 -2.0272 13.6771 H 1 BEWC 0.0000
48 H12 -13.2577 -2.2699 12.0466 H 1 BEWC 0.0000
49 H13 -14.0734 -5.2957 12.4672 H 1 BEWC 0.0000
50 H14 -13.2757 -4.6003 11.0198 H 1 BEWC 0.0000
51 H15 -11.8704 -8.8136 11.9242 H 1 BEWC 0.0000
52 H16 -12.5438 -9.1308 10.3122 H 1 BEWC 0.0000
53 H17 -11.1058 -8.0990 10.4633 H 1 BEWC 0.0000
54 H18 -7.1952 -2.4615 17.8557 H 1 BEWC 0.0000
55 H19 -5.7970 -2.8432 16.8657 H 1 BEWC 0.0000
56 H20 -9.0013 1.5629 15.7609 H 1 BEWC 0.1500
57 H21 -8.9688 -0.7717 16.5219 H 1 BEWC 0.1500
58 H22 -4.6758 -0.8828 16.0590 H 1 BEWC 0.1500
59 H23 -4.6897 1.4532 15.2986 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
@MOLECULE
BEWKUJ04
28 29 1 0 0
SMALL
USER_CHARGES
@ATOM
1 S1 -10.6591 -4.9168 12.3108 S.3 1 BEWK 0.8491
2 O1 -11.3221 -6.1339 11.8625 O.3 1 BEWK -0.6500
3 O2 -10.7467 -3.8106 11.3483 O.3 1 BEWK -0.6500
4 N1 -9.1721 -5.1341 12.8512 N.3 1 BEWK -0.2881
5 N2 -14.0534 -3.0980 16.8966 N.3 1 BEWK -0.9000
6 N3 -8.3254 -4.2834 10.7925 N.2 1 BEWK -0.1790
7 C1 -11.6515 -4.3687 13.7041 C.2 1 BEWK -0.0090
8 C2 -12.3131 -5.3132 14.4873 C.2 1 BEWK -0.1500
9 C3 -13.0914 -4.8844 15.5654 C.2 1 BEWK -0.1500
10 C4 -13.1819 -3.5256 15.8868 C.2 1 BEWK 0.1000
11 C5 -12.5678 -2.5905 15.0460 C.2 1 BEWK -0.1500
12 C6 -11.7872 -3.0058 13.9638 C.2 1 BEWK -0.1500
13 C7 -8.1647 -4.9328 11.9710 C.2 1 BEWK 0.1090
14 C8 -6.8638 -5.3847 12.2626 C.2 1 BEWK -0.1500
15 C9 -5.8198 -5.1805 11.3600 C.2 1 BEWK -0.1500
16 C10 -6.0659 -4.5200 10.1636 C.2 1 BEWK -0.1500
17 C11 -7.3516 -4.0739 9.9031 C.2 1 BEWK 0.2110
18 H1 -12.2427 -6.3718 14.2519 H 1 BEWK 0.1500
19 H2 -13.6309 -5.6239 16.1506 H 1 BEWK 0.1500
20 H3 -12.6972 -1.5268 15.2247 H 1 BEWK 0.1500
21 H4 -11.3101 -2.2692 13.3249 H 1 BEWK 0.1500
22 H5 -14.2020 -3.7885 17.6253 H 1 BEWK 0.4000
23 H6 -13.8293 -2.1812 17.2689 H 1 BEWK 0.4000
24 H7 -6.6690 -5.9082 13.1980 H 1 BEWK 0.1500
25 H8 -7.6341 -3.5466 9.0007 H 1 BEWK 0.1500
26 H9 -5.2670 -4.3551 9.4474 H 1 BEWK 0.1500
27 H10 -4.8214 -5.5423 11.5954 H 1 BEWK 0.1500
28 H11 -9.2800 -3.9297 10.6014 H 1 BEWK 0.4570
@BOND
1 1 7 1
2 1 4 1
3 1 3 1
4 1 2 1
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
@MOLECULE
BIHKEI01
21 22 1 0 0
SMALL
USER_CHARGES
@ATOM
1 O1 -10.7716 -2.9956 14.2543 O.3 1 BIHK -0.8290
2 O2 -9.8028 -7.2137 13.9344 O.3 1 BIHK -0.5600
3 O3 -11.3719 -6.0058 15.2078 O.3 1 BIHK -0.6800
4 N1 -7.2539 -3.4869 14.6747 N.2 1 BIHK -0.1790
5 C1 -9.6292 -3.5461 14.3353 C.2 1 BIHK -0.1710
6 C2 -8.4271 -2.8343 14.5350 C.2 1 BIHK 0.2175
7 C3 -8.3957 -1.3349 14.6274 C.3 1 BIHK 0.1435
8 C4 -7.1390 -4.8217 14.6424 C.2 1 BIHK 0.2110
9 C5 -8.2600 -5.5732 14.4293 C.2 1 BIHK -0.1435
10 C6 -8.4600 -7.0363 14.4112 C.3 1 BIHK 0.4235
11 C7 -10.5356 -5.9741 14.0681 C.3 1 BIHK 0.7035
12 C8 -9.4710 -4.9338 14.2583 C.2 1 BIHK -0.1435
13 H23 -11.5294 -5.0517 15.3789 H 1 BIHK 0.4000
14 H3 -6.4222 -2.9264 14.8291 H 1 BIHK 0.4570
15 H131 -7.3708 -0.9705 14.7516 H 1 BIHK 0.0000
16 H132 -8.9770 -0.9925 15.4893 H 1 BIHK 0.0000
17 H133 -8.7971 -0.8855 13.7136 H 1 BIHK 0.0000
18 H14 -6.1514 -5.2349 14.7979 H 1 BIHK 0.1500
19 H161 -8.3810 -7.4669 15.4140 H 1 BIHK 0.0000
20 H162 -7.7751 -7.5428 13.7259 H 1 BIHK 0.0000
21 H17 -11.1275 -5.8182 13.1610 H 1 BIHK 0.0000
@BOND
1 1 5 1
2 2 11 1
3 2 10 1
4 3 13 1
5 3 11 1
6 4 14 1
7 4 8 1
8 4 6 2
9 5 12 2
10 5 6 1
11 6 7 1
12 7 17 1
13 7 16 1
14 7 15 1
15 8 18 1
16 8 9 2
17 9 12 1
18 9 10 1
19 10 20 1
20 10 19 1
21 11 21 1
22 11 12 1
@SUBSTRUCTURE
1 BIHK 1
@COMMENT
COMMENT PYRIDOXAL
@MOLECULE
BIPDEJ02
23 24 1 0 0
SMALL
USER_CHARGES
@ATOM
1 N1 -8.3726 -4.8729 14.3028 N.3 1 UNCH -0.4691
2 C1 -7.4540 -5.4673 15.1648 C.2 1 UNCH 0.6900
3 O1 -6.2769 -5.1266 15.2560 O.2 1 UNCH -0.5700
4 N2 -7.9411 -6.4832 15.9495 N.3 1 UNCH -0.4900
5 C2 -9.2361 -6.9297 15.9893 C.2 1 UNCH 0.6156
6 O2 -9.5985 -7.8228 16.7462 O.2 1 UNCH -0.5700
7 C3 -10.1544 -6.2466 15.0605 C.2 1 UNCH 0.1639
8 F1 -11.4404 -6.6419 15.0485 F 1 UNCH -0.1495
9 C4 -9.6989 -5.2702 14.2769 C.2 1 UNCH -0.0410
10 C5 -7.8760 -3.7839 13.4619 C.3 1 UNCH 0.5801
11 C6 -7.7514 -2.4611 14.2152 C.3 1 UNCH 0.0000
12 C7 -9.0174 -1.7357 13.8330 C.3 1 UNCH 0.0000
13 C8 -9.2106 -2.1898 12.4054 C.3 1 UNCH 0.2800
14 O3 -8.7669 -3.5516 12.3542 O.3 1 UNCH -0.5600
15 H2 -7.2877 -6.9206 16.5806 H 1 UNCH 0.3700
16 H4 -10.3715 -4.7662 13.5914 H 1 UNCH 0.1500
17 H5 -6.9029 -4.0825 13.0542 H 1 UNCH 0.0000
18 H61 -7.6250 -2.5643 15.2967 H 1 UNCH 0.0000
19 H62 -6.8896 -1.9031 13.8284 H 1 UNCH 0.0000
20 H71 -9.8487 -2.0846 14.4564 H 1 UNCH 0.0000
21 H72 -8.9462 -0.6494 13.9298 H 1 UNCH 0.0000
22 H81 -10.2529 -2.1293 12.0807 H 1 UNCH 0.0000
23 H82 -8.5928 -1.6065 11.7141 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
@MOLECULE
BIPJUF10
19 19 1 0 0
SMALL
USER_CHARGES
@ATOM
1 C1 -8.5425 -3.1043 14.1621 C.2 1 UNCH 0.0862
2 C2 -8.1148 -4.3981 13.8468 C.2 1 UNCH 0.1330
3 C3 -8.7663 -5.5329 14.3545 C.2 1 UNCH -0.1500
4 C4 -9.8807 -5.3518 15.1832 C.2 1 UNCH 0.1330
5 C5 -10.3403 -4.0620 15.4919 C.2 1 UNCH -0.1500
6 C6 -9.6722 -2.9435 14.9786 C.2 1 UNCH -0.1500
7 C7 -7.8617 -1.8795 13.7040 C.2 1 UNCH 0.6338
8 O1 -6.5293 -2.0119 13.7657 O.3 1 UNCH -0.6500
9 O2 -8.4072 -0.8370 13.4034 O.2 1 UNCH -0.5700
10 N1 -7.0220 -4.6104 12.9179 N.2 1 UNCH 0.9070
11 O3 -6.0938 -5.3329 13.3019 O.3 1 UNCH -0.5200
12 O4 -7.1336 -4.1044 11.7939 O.2 1 UNCH -0.5200
13 N2 -10.5843 -6.5234 15.7239 N.2 1 UNCH 0.9070
14 O5 -10.1950 -7.6409 15.3605 O.3 1 UNCH -0.5200
15 O6 -11.5211 -6.3195 16.5070 O.2 1 UNCH -0.5200
16 H1 -6.1718 -1.1514 13.4541 H 1 UNCH 0.5000
17 H31 -8.4131 -6.5301 14.0937 H 1 UNCH 0.1500
18 H51 -11.2117 -3.9100 16.1286 H 1 UNCH 0.1500
19 H61 -10.0305 -1.9439 15.2269 H 1 UNCH 0.1500
@BOND
1 1 2 2
2 1 6 1
3 1 7 1
4 2 3 1
5 2 10 1
6 3 4 2
7 3 17 1
8 4 5 1
9 4 13 1
10 5 6 2
11 5 18 1
12 6 19 1
13 7 8 1
14 7 9 2
15 8 16 1
16 10 11 1
17 10 12 2
18 13 14 1
19 13 15 2
@SUBSTRUCTURE
1 UNCH 1
@COMMENT
COMMENT 2,4-DINITROBENZOIC ACID
@MOLECULE
BIPYCL01
22 23 1 0 0
SMALL
USER_CHARGES
@ATOM
1 N1 -8.9478 -4.8693 16.0403 N.2 1 BIPY -0.1790
2 C1 -8.5627 -4.6651 14.7565 C.2 1 BIPY 0.3610
3 C2 -7.2408 -4.9640 14.3971 C.2 1 BIPY -0.1500
4 C3 -6.3623 -5.4656 15.3546 C.2 1 BIPY -0.1500
5 C4 -6.8022 -5.6629 16.6573 C.2 1 BIPY -0.1500
6 C5 -8.1134 -5.3515 16.9823 C.2 1 BIPY 0.2110
7 N2 -9.6159 -4.6735 12.5923 N.2 1 BIPY -0.1790
8 C6 -9.5732 -4.1341 13.8355 C.2 1 BIPY 0.3610
9 C7 -10.4798 -3.1135 14.1554 C.2 1 BIPY -0.1500
10 C8 -11.4002 -2.6847 13.2019 C.2 1 BIPY -0.1500
11 C9 -11.4104 -3.2695 11.9420 C.2 1 BIPY -0.1500
12 C10 -10.4967 -4.2718 11.6548 C.2 1 BIPY 0.2110
13 H1 -9.9049 -4.6686 16.3421 H 1 BIPY 0.4570
14 H2 -6.8594 -4.7848 13.3925 H 1 BIPY 0.1500
15 H3 -5.3269 -5.6928 15.0924 H 1 BIPY 0.1500
16 H4 -6.1214 -6.0503 17.4155 H 1 BIPY 0.1500
17 H5 -8.5168 -5.4796 17.9837 H 1 BIPY 0.1500
18 H6 -8.9750 -5.4237 12.3206 H 1 BIPY 0.4570
19 H7 -10.4699 -2.6127 15.1228 H 1 BIPY 0.1500
20 H8 -12.1053 -1.8834 13.4327 H 1 BIPY 0.1500
21 H9 -12.1231 -2.9378 11.1869 H 1 BIPY 0.1500
22 H10 -10.4512 -4.7658 10.6875 H 1 BIPY 0.1500
@BOND
1 1 13 1
2 1 6 2
3 1 2 1
4 2 8 1
5 2 3 2
6 3 14 1
7 3 4 1
8 4 15 1
9 4 5 2
10 5 16 1
11 5 6 1
12 6 17 1
13 7 18 1
14 7 12 2
15 7 8 1
16 8 9 2
17 9 19 1
18 9 10 1
19 10 20 1
20 10 11 2
21 11 21 1
22 11 12 1
23 12 22 1
@SUBSTRUCTURE
1 BIPY 1
@COMMENT
COMMENT 2,2'-BIPYRIDINIUM DICHLORIDE
@MOLECULE
BITNAT10
27 29 1 0 0
SMALL
USER_CHARGES
@ATOM
1 C1 -10.5687 -5.5963 12.7150 C.2 1 BITN 0.0400
2 C2 -11.4179 -6.2797 11.8290 C.2 1 BITN -0.1500
3 C3 -12.2309 -5.5254 10.9773 C.2 1 BITN -0.1500
4 C4 -12.1993 -4.1347 11.0070 C.2 1 BITN -0.1500
5 C5 -11.3499 -3.4639 11.8932 C.2 1 BITN -0.1500
6 C6 -10.5199 -4.2005 12.7626 C.2 1 BITN 0.2272
7 N1 -9.6354 -3.6672 13.6860 N.2 1 BITN -0.5653
8 C7 -9.0290 -4.6478 14.3222 C.2 1 BITN 0.3021
9 S1 -9.4636 -6.2345 13.8718 S.3 1 BITN -0.0800
10 N2 -8.0673 -4.4416 15.3270 N.3 1 BITN 0.6456
11 C8 -7.5749 -3.2471 15.8388 C.2 1 BITN -0.3316
12 C9 -6.6518 -3.5865 16.8046 C.2 1 BITN -0.1500
13 C10 -6.6346 -4.9928 16.8260 C.2 1 BITN 0.1078
14 N3 -7.4853 -5.5127 15.9380 N.2 1 BITN -0.7068
15 C11 -5.8170 -5.8845 17.6829 C.3 1 BITN 0.1810
16 C12 -8.0153 -1.9077 15.3752 C.3 1 BITN 0.1800
17 H1 -11.4432 -7.3650 11.8052 H 1 BITN 0.1500
18 H2 -12.8963 -6.0347 10.2830 H 1 BITN 0.1500
19 H3 -12.8380 -3.5626 10.3379 H 1 BITN 0.1500
20 H4 -11.3229 -2.3791 11.9188 H 1 BITN 0.1500
21 H5 -6.0697 -2.9064 17.4114 H 1 BITN 0.1500
22 H6 -5.1763 -6.5257 17.0688 H 1 BITN 0.0000
23 H7 -6.4603 -6.5227 18.2971 H 1 BITN 0.0000
24 H8 -5.1737 -5.3064 18.3539 H 1 BITN 0.0000
25 H9 -9.0874 -1.7672 15.5445 H 1 BITN 0.0000
26 H10 -7.4898 -1.1178 15.9225 H 1 BITN 0.0000
27 H11 -7.7983 -1.7702 14.3113 H 1 BITN 0.0000
@BOND
1 1 9 1
2 1 6 1
3 1 2 2
4 2 17 1
5 2 3 1
6 3 18 1
7 3 4 2
8 4 19 1
9 4 5 1
10 5 20 1
11 5 6 2
12 6 7 1
13 7 8 2
14 8 10 am
15 8 9 1
16 10 14 1
17 10 11 1
18 11 16 1
19 11 12 2
20 12 21 1
21 12 13 1
22 13 15 1
23 13 14 2
24 15 24 1
25 15 23 1
26 15 22 1
27 16 27 1
28 16 26 1
29 16 25 1
@SUBSTRUCTURE
1 BITN 1
@COMMENT
COMMENT 2-(3,5-DIMETHYLPYRAZOLYL)-1,3-BENZOTHIAZOLE
@MOLECULE
BIYBIU10
23 25 1 0 0
SMALL
USER_CHARGES
@ATOM
1 C23 -9.7950 -3.3132 13.7261 C.2 1 BIYB 0.1000
2 C24 -9.6673 -4.5046 12.9922 C.2 1 BIYB 0.1015
3 C25 -10.3720 -4.6597 11.7883 C.2 1 BIYB -0.1500
4 C26 -11.1877 -3.6375 11.3031 C.2 1 BIYB -0.1500
5 C27 -11.3009 -2.4482 12.0145 C.2 1 BIYB -0.1500
6 C28 -10.6036 -2.2856 13.2131 C.2 1 BIYB -0.1500
7 C29 -7.6724 -3.6190 16.8085 C.2 1 BIYB -0.1500
8 C30 -6.8255 -4.4841 17.5039 C.2 1 BIYB -0.1500
9 C31 -6.5512 -5.7466 16.9900 C.2 1 BIYB -0.1500
10 C32 -7.1192 -6.1395 15.7781 C.2 1 BIYB -0.1500
11 N1 -9.0798 -3.0830 14.9148 N.3 1 BIYB -0.6000
12 S1 -8.6393 -5.8635 13.5245 S.3 1 BIYB -0.2030
13 C21 -7.9714 -5.2761 15.0723 C.2 1 BIYB 0.1015
14 C22 -8.2692 -4.0073 15.5976 C.2 1 BIYB 0.1000
15 H25 -10.2854 -5.5814 11.2171 H 1 BIYB 0.1500
16 H26 -11.7264 -3.7694 10.3684 H 1 BIYB 0.1500
17 H27 -11.9266 -1.6441 11.6358 H 1 BIYB 0.1500
18 H29 -7.8630 -2.6314 17.2203 H 1 BIYB 0.1500
19 H30 -6.3771 -4.1685 18.4425 H 1 BIYB 0.1500
20 H31 -5.8912 -6.4238 17.5258 H 1 BIYB 0.1500
21 H10 -9.3966 -2.2960 15.4650 H 1 BIYB 0.4000
22 H1 -10.6948 -1.3431 13.7468 H 1 BIYB 0.1500
23 H2 -6.8889 -7.1265 15.3830 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)
@MOLECULE
BODKOU
37 37 1 0 0
SMALL
USER_CHARGES
@ATOM
1 C10 -8.5960 -3.4175 9.7954 C.3 1 BODK 0.2300
2 S11 -9.6850 -2.0390 10.1998 S.3 1 BODK -0.3710
3 C12 -10.6665 -2.7817 11.4188 C.2 1 BODK 0.7320
4 S13 -11.4860 -1.7486 12.5575 S.3 1 BODK -0.3710
5 C14 -12.3482 -3.2104 13.1913 C.3 1 BODK 0.5000
6 N15 -11.6779 -4.3558 12.5736 N.3 1 BODK -0.5770
7 N16 -10.8750 -4.0630 11.5078 N.2 1 BODK -0.5030
8 C17 -12.2621 -3.2900 14.7055 C.3 1 BODK 0.0000
9 H8 -8.0651 -3.7675 10.6844 H 1 BODK 0.0000
10 H9 -9.1624 -4.2452 9.3599 H 1 BODK 0.0000
11 H10 -7.8559 -3.0864 9.0618 H 1 BODK 0.0000
12 H13 -12.7528 -2.4294 15.1737 H 1 BODK 0.0000
13 H14 -12.7640 -4.1924 15.0729 H 1 BODK 0.0000
14 H15 -11.2250 -3.3232 15.0593 H 1 BODK 0.0000
15 H1 -13.3915 -3.1653 12.8621 H 1 BODK 0.0000
16 H2 -12.3398 -5.1053 12.3623 H 1 BODK 0.3600
17 N26 -5.0853 -5.2620 16.2061 N.2 1 BODK -0.5653
18 C27 -3.8111 -5.0836 15.9735 C.2 1 BODK 0.4621
19 S28 -3.4333 -4.3553 14.4695 S.3 1 BODK -0.0800
20 C29 -5.1054 -4.2442 14.1131 C.2 1 BODK -0.1100
21 N30 -2.8504 -5.4608 16.8325 N.3 1 BODK -0.8840
22 N18 -8.9235 -5.3880 13.4011 N.3 1 BODK -0.8000
23 C19 -8.1282 -4.4136 13.9479 C.2 1 BODK 0.6300
24 O20 -8.0343 -3.2839 13.4945 O.2 1 BODK -0.5700
25 C21 -7.3208 -4.8462 15.1723 C.2 1 BODK 0.5360
26 N22 -7.8906 -5.3110 16.2513 N.2 1 BODK -0.5130
27 O23 -9.2910 -5.3087 16.1658 O.3 1 BODK -0.2170
28 H16 -9.2053 -6.1381 14.0221 H 1 BODK 0.3700
29 H17 -9.6578 -5.0437 12.7778 H 1 BODK 0.3700
30 H18 -9.4777 -6.6816 17.7096 H 1 BODK 0.0000
31 H19 -9.5016 -4.9540 18.1988 H 1 BODK 0.0000
32 H20 -10.9051 -5.6734 17.3759 H 1 BODK 0.0000
33 H24 -3.1509 -6.1230 17.5393 H 1 BODK 0.4000
34 H25 -1.9343 -5.6569 16.4494 H 1 BODK 0.4000
35 C24 -9.8138 -5.6762 17.4382 C.3 1 BODK 0.2800
36 C25 -5.8579 -4.7731 15.1482 C.2 1 BODK 0.1412
37 H3 -5.4406 -3.7978 13.1871 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
@MOLECULE
BSALAP01
25 26 1 0 0
SMALL
USER_CHARGES
@ATOM
1 BR1 -4.6487 -2.1650 16.9381 BR 1 BRUR -0.1110
2 O1 -9.0505 -1.7703 12.8248 O.3 1 BRUR -0.5325
3 N1 -9.7667 -4.2478 13.5059 N.2 1 BRUR -0.6290
4 N2 -10.7353 -6.1291 14.5551 N.2 1 BRUR -0.6200
5 C1 -6.8968 -3.1523 15.4884 C.2 1 BRUR -0.1500
6 C2 -6.0348 -2.0677 15.6554 C.2 1 BRUR 0.1110
7 C3 -6.1831 -0.9125 14.8870 C.2 1 BRUR -0.1500
8 C4 -7.2054 -0.8375 13.9400 C.2 1 BRUR -0.1500
9 C5 -8.0703 -1.9154 13.7677 C.2 1 BRUR 0.0825
10 C6 -7.9198 -3.0758 14.5378 C.2 1 BRUR 0.0862
11 C7 -8.8131 -4.2439 14.3840 C.2 1 BRUR 0.3038
12 C8 -10.5789 -5.3896 13.4362 C.2 1 BRUR 0.4890
13 C9 -11.2199 -5.6866 12.2413 C.2 1 BRUR -0.1500
14 C10 -12.0505 -6.8022 12.1816 C.2 1 BRUR -0.1500
15 C11 -12.2201 -7.5801 13.3195 C.2 1 BRUR -0.1500
16 C12 -11.5490 -7.2049 14.4715 C.2 1 BRUR 0.1600
17 H1 -9.5837 -2.5968 12.8376 H 1 BRUR 0.4500
18 H2 -6.7708 -4.0460 16.0936 H 1 BRUR 0.1500
19 H3 -5.5120 -0.0672 15.0170 H 1 BRUR 0.1500
20 H4 -7.3302 0.0586 13.3379 H 1 BRUR 0.1500
21 H5 -8.6131 -5.1040 15.0501 H 1 BRUR 0.0600
22 H6 -11.0730 -5.0553 11.3724 H 1 BRUR 0.1500
23 H7 -12.5614 -7.0562 11.2575 H 1 BRUR 0.1500
24 H8 -12.8617 -8.4541 13.3112 H 1 BRUR 0.1500
25 H9 -11.6527 -7.7775 15.3889 H 1 BRUR 0.1500
@BOND
1 1 6 1
2 2 9 1
3 2 17 1
4 3 11 2
5 3 12 am
6 4 12 2
7 4 16 1
8 5 6 2
9 5 10 1
10 5 18 1
11 6 7 1
12 7 8 2
13 7 19 1
14 8 9 1
15 8 20 1
16 9 10 2
17 10 11 1
18 11 21 1
19 12 13 1
20 13 14 2
21 13 22 1
22 14 15 1
23 14 23 1
24 15 16 2
25 15 24 1
26 16 25 1
@SUBSTRUCTURE
1 BRUR 1
@COMMENT
COMMENT 4-BROMO-2-(2-PYRIDYLIMINOMETHYL)PHENOL
@MOLECULE
BUPSLB10
38 37 1 0 0
SMALL
USER_CHARGES
@ATOM
1 P1 -8.7898 -3.1065 14.4282 P 1 UNCH 0.6773
2 S1 -10.5491 -2.2322 14.4431 S.3 1 UNCH -0.6773
3 C1 -7.6388 -2.4220 13.1008 C.3 1 UNCH 0.0000
4 C2 -8.0166 -2.9766 11.7195 C.3 1 UNCH 0.0000
5 C3 -7.7526 -0.8798 13.0380 C.3 1 UNCH 0.0000
6 C4 -6.1543 -2.7385 13.3543 C.3 1 UNCH 0.0000
7 C5 -7.8609 -2.7868 15.9463 C.3 1 UNCH 0.0000
8 H1 -9.0900 -2.8795 11.5314 H 1 UNCH 0.0000
9 H2 -7.7510 -4.0332 11.6403 H 1 UNCH 0.0000
10 H3 -7.4848 -2.4523 10.9172 H 1 UNCH 0.0000
11 H4 -7.0275 -0.4535 12.3350 H 1 UNCH 0.0000
12 H5 -7.5707 -0.4305 14.0192 H 1 UNCH 0.0000
13 H6 -8.7451 -0.5620 12.7044 H 1 UNCH 0.0000
14 H7 -5.5230 -2.3422 12.5500 H 1 UNCH 0.0000
15 H8 -5.9685 -3.8097 13.4054 H 1 UNCH 0.0000
16 H9 -5.8001 -2.2937 14.2889 H 1 UNCH 0.0000
17 H10 -6.9802 -3.4303 16.0074 H 1 UNCH 0.0000
18 H11 -8.4690 -2.9654 16.8341 H 1 UNCH 0.0000
19 H12 -7.5321 -1.7447 15.9861 H 1 UNCH 0.0000
20 P1A -8.9782 -5.3609 14.2818 P 1 UNCH 0.6773
21 S1A -7.2189 -6.2352 14.2669 S.3 1 UNCH -0.6773
22 C1A -10.1292 -6.0454 15.6092 C.3 1 UNCH 0.0000
23 C5A -9.9071 -5.6806 12.7637 C.3 1 UNCH 0.0000
24 C2A -9.7514 -5.4908 16.9905 C.3 1 UNCH 0.0000
25 C3A -10.0154 -7.5876 15.6720 C.3 1 UNCH 0.0000
26 C4A -11.6137 -5.7289 15.3557 C.3 1 UNCH 0.0000
27 H10A -10.7878 -5.0371 12.7026 H 1 UNCH 0.0000
28 H11A -9.2990 -5.5020 11.8759 H 1 UNCH 0.0000
29 H12A -10.2359 -6.7227 12.7239 H 1 UNCH 0.0000
30 H1A -8.6780 -5.5879 17.1786 H 1 UNCH 0.0000
31 H2A -10.0170 -4.4342 17.0697 H 1 UNCH 0.0000
32 H3A -10.2832 -6.0151 17.7928 H 1 UNCH 0.0000
33 H4A -10.7405 -8.0139 16.3750 H 1 UNCH 0.0000
34 H5A -10.1973 -8.0369 14.6908 H 1 UNCH 0.0000
35 H6A -9.0229 -7.9054 16.0057 H 1 UNCH 0.0000
36 H7A -12.2450 -6.1252 16.1600 H 1 UNCH 0.0000
37 H8A -11.7995 -4.6577 15.3046 H 1 UNCH 0.0000
38 H9A -11.9679 -6.1737 14.4211 H 1 UNCH 0.0000
@BOND
1 1 2 1
2 1 3 1
3 1 7 1
4 1 20 1
5 3 4 1
6 3 5 1
7 3 6 1
8 4 8 1
9 4 9 1
10 4 10 1
11 5 11 1
12 5 12 1
13 5 13 1
14 6 14 1
15 6 15 1
16 6 16 1
17 7 17 1
18 7 18 1
19 7 19 1
20 20 21 1
21 20 22 1
22 20 23 1
23 22 24 1
24 22 25 1
25 22 26 1
26 23 27 1
27 23 28 1
28 23 29 1
29 24 30 1
30 24 31 1
31 24 32 1
32 25 33 1
33 25 34 1
34 25 35 1
35 26 36 1
36 26 37 1
37 26 38 1
@SUBSTRUCTURE
1 UNCH 1
@COMMENT
COMMENT DIMETHYL-DI-T-BUTYL-DIPHOSPHANE-DISULFIDE (FOR STEREOISOMER
@MOLECULE
BUPSLD10
39 38 1 0 0
SMALL
USER_CHARGES
@ATOM
1 P1 -10.5312 -4.1464 15.3751 P 1 BUPS 0.9253
2 P2 -8.5256 -5.7414 13.1924 P 1 BUPS 0.9253
3 S1 -12.2754 -4.1015 14.4738 S.3 1 BUPS -0.6773
4 S2 -7.7101 -7.1766 14.2562 S.3 1 BUPS -0.6773
5 S3 -8.8240 -3.8895 14.1604 S.3 1 BUPS -0.4960
6 C11 -10.3800 -2.8077 16.7239 C.3 1 BUPS 0.0000
7 C12 -10.4375 -1.4079 16.0772 C.3 1 BUPS 0.0000
8 C13 -11.5341 -2.9140 17.7405 C.3 1 BUPS 0.0000
9 C14 -9.0523 -2.9288 17.4958 C.3 1 BUPS 0.0000
10 C15 -10.3053 -5.6703 16.3223 C.3 1 BUPS 0.0000
11 C21 -7.5037 -5.3240 11.6382 C.3 1 BUPS 0.0000
12 C22 -6.1311 -4.7551 12.0545 C.3 1 BUPS 0.0000
13 C23 -7.2611 -6.5823 10.7811 C.3 1 BUPS 0.0000
14 C24 -8.2131 -4.2774 10.7580 C.3 1 BUPS 0.0000
15 C25 -10.1093 -6.2502 12.4829 C.3 1 BUPS 0.0000
16 H121 -9.6171 -1.2609 15.3685 H 1 BUPS 0.0000
17 H122 -10.3670 -0.6178 16.8334 H 1 BUPS 0.0000
18 H123 -11.3735 -1.2603 15.5300 H 1 BUPS 0.0000
19 H131 -11.4543 -2.1391 18.5117 H 1 BUPS 0.0000
20 H132 -11.5327 -3.8828 18.2476 H 1 BUPS 0.0000
21 H133 -12.5084 -2.7957 17.2574 H 1 BUPS 0.0000
22 H141 -8.1882 -2.8580 16.8298 H 1 BUPS 0.0000
23 H142 -8.9840 -3.8823 18.0271 H 1 BUPS 0.0000
24 H143 -8.9564 -2.1326 18.2431 H 1 BUPS 0.0000
25 H151 -11.0455 -5.7487 17.1225 H 1 BUPS 0.0000
26 H152 -9.3101 -5.7207 16.7693 H 1 BUPS 0.0000
27 H153 -10.4392 -6.5425 15.6779 H 1 BUPS 0.0000
28 H221 -5.5736 -5.4694 12.6681 H 1 BUPS 0.0000
29 H222 -6.2395 -3.8364 12.6386 H 1 BUPS 0.0000
30 H223 -5.5163 -4.5195 11.1784 H 1 BUPS 0.0000
31 H231 -6.6656 -6.3462 9.8917 H 1 BUPS 0.0000
32 H232 -6.7224 -7.3527 11.3405 H 1 BUPS 0.0000
33 H233 -8.2025 -7.0207 10.4386 H 1 BUPS 0.0000
34 H241 -8.4130 -3.3537 11.3077 H 1 BUPS 0.0000
35 H242 -9.1691 -4.6528 10.3821 H 1 BUPS 0.0000
36 H243 -7.6018 -4.0148 9.8868 H 1 BUPS 0.0000
37 H251 -9.9790 -7.0849 11.7894 H 1 BUPS 0.0000
38 H252 -10.5901 -5.4297 11.9458 H 1 BUPS 0.0000
39 H253 -10.7865 -6.5922 13.2693 H 1 BUPS 0.0000
@BOND
1 1 3 1
2 1 5 1
3 1 6 1
4 1 10 1
5 2 4 1
6 2 5 1
7 2 11 1
8 2 15 1
9 6 7 1
10 6 8 1
11 6 9 1
12 7 16 1
13 7 17 1
14 7 18 1
15 8 19 1
16 8 20 1
17 8 21 1
18 9 22 1
19 9 23 1
20 9 24 1
21 10 25 1
22 10 26 1
23 10 27 1
24 11 12 1
25 11 13 1
26 11 14 1
27 12 28 1
28 12 29 1
29 12 30 1
30 13 31 1
31 13 32 1
32 13 33 1
33 14 34 1
34 14 35 1
35 14 36 1
36 15 37 1
37 15 38 1
38 15 39 1
@SUBSTRUCTURE
1 BUPS 1
@COMMENT
COMMENT BIS(METHYL-T-BUTYL-PHOSPHINE-SULFIDE)-SULFANE
@MOLECULE
BUYTIY10
31 33 1 0 0
SMALL
USER_CHARGES
@ATOM
1 N1 -8.2133 -3.9879 17.7745 N.2 1 BUYT -0.5653
2 C2 -7.6687 -5.2548 17.9193 C.2 1 BUYT 0.0772
3 C3 -7.2324 -5.7713 16.7094 C.2 1 BUYT -0.3016
4 N4 -7.5427 -4.7974 15.8239 N.3 1 BUYT 0.4632
5 N5 -7.3935 -4.5656 14.4704 N.3 1 BUYT -0.6291
6 C6 -7.9332 -3.2758 14.3325 C.2 1 BUYT -0.0500
7 C7 -8.3281 -2.7464 15.5140 C.2 1 BUYT 0.1100
8 C8 -8.0879 -3.7363 16.4955 C.2 1 BUYT 0.1415
9 C9 -8.9138 -1.4778 15.7008 C.1 1 BUYT 0.4921
10 N9 -9.3982 -0.4294 15.8197 N.1 1 BUYT -0.5571
11 C1_ -7.6603 -5.6813 13.5734 C.3 1 BUYT 0.6491
12 C2_ -9.1228 -6.1739 13.5879 C.3 1 BUYT 0.2800
13 O2_ -9.2051 -7.6086 13.4386 O.3 1 BUYT -0.6800
14 C3_ -9.7015 -5.5339 12.3391 C.3 1 BUYT 0.2800
15 O3_ -10.7950 -6.2848 11.8181 O.3 1 BUYT -0.6800
16 C4_ -8.5016 -5.5257 11.4016 C.3 1 BUYT 0.2800
17 C5_ -8.5892 -4.4580 10.3103 C.3 1 BUYT 0.2800
18 O5_ -8.7853 -3.1596 10.8723 O.3 1 BUYT -0.6800
19 O1_ -7.3378 -5.3061 12.2229 O.3 1 BUYT -0.5600
20 H2 -7.6109 -5.7217 18.8954 H 1 BUYT 0.1500
21 H3 -6.7422 -6.6948 16.4431 H 1 BUYT 0.1500
22 H6 -8.0045 -2.8374 13.3437 H 1 BUYT 0.1500
23 H1_ -6.9842 -6.5068 13.8270 H 1 BUYT 0.0000
24 H2_ -9.6914 -5.9161 14.4862 H 1 BUYT 0.0000
25 H21 -8.9537 -8.0042 14.2935 H 1 BUYT 0.4000
26 H3_ -10.0473 -4.5203 12.5658 H 1 BUYT 0.0000
27 H31 -10.6173 -7.2152 12.0703 H 1 BUYT 0.4000
28 H4_ -8.3812 -6.5031 10.9173 H 1 BUYT 0.0000
29 H51_ -9.4231 -4.6671 9.6331 H 1 BUYT 0.0000
30 H52_ -7.6567 -4.4300 9.7373 H 1 BUYT 0.0000
31 H5_ -8.7938 -2.5319 10.1281 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
@MOLECULE
BUYTOE10
31 33 1 0 0
SMALL
USER_CHARGES
@ATOM
1 N1 -9.5207 -4.0012 13.4853 N.3 1 BUYT -0.5531
2 C2 -10.5818 -4.5487 12.7493 C.2 1 BUYT -0.0500
3 C3 -10.5524 -4.0667 11.4900 C.2 1 BUYT -0.1810
4 N4 -9.4803 -3.1921 11.4233 N.3 1 BUYT 0.6006
5 N5 -8.9102 -2.3851 10.5127 N.2 1 BUYT -0.7068
6 C6 -7.9031 -1.8194 11.2006 C.2 1 BUYT 0.1388
7 C7 -7.8200 -2.2593 12.5453 C.2 1 BUYT 0.0190
8 C8 -8.8517 -3.1450 12.6528 C.2 1 BUYT -0.0676
9 C9 -6.8770 -1.8817 13.5362 C.1 1 BUYT 0.5381
10 N9 -6.0954 -1.5915 14.3440 N.1 1 BUYT -0.5571
11 C1_ -9.2822 -4.0785 14.9174 C.3 1 BUYT 0.6491
12 C2_ -10.0033 -2.9513 15.6782 C.3 1 BUYT 0.2800
13 O2_ -9.2699 -1.7313 15.7649 O.3 1 BUYT -0.6800
14 C3_ -10.1853 -3.5883 17.0428 C.3 1 BUYT 0.2800
15 O3_ -8.9359 -3.4785 17.7462 O.3 1 BUYT -0.6800
16 C4_ -10.4824 -5.0396 16.6857 C.3 1 BUYT 0.2800
17 C5_ -11.9706 -5.3020 16.4440 C.3 1 BUYT 0.2800
18 O5_ -12.1656 -6.6770 16.1189 O.3 1 BUYT -0.6800
19 O1_ -9.7862 -5.3239 15.4471 O.3 1 BUYT -0.5600
20 H2 -11.2720 -5.2467 13.2007 H 1 BUYT 0.1500
21 H3 -11.1916 -4.2528 10.6465 H 1 BUYT 0.1500
22 H6 -7.2655 -1.1075 10.6901 H 1 BUYT 0.1500
23 H1_ -8.2035 -4.0590 15.1158 H 1 BUYT 0.0000
24 H2_ -10.9772 -2.7334 15.2249 H 1 BUYT 0.0000
25 H21 -8.5705 -1.8868 16.4350 H 1 BUYT 0.4000
26 H3_ -10.9514 -3.1005 17.6521 H 1 BUYT 0.0000
27 H31 -9.0420 -3.9100 18.6142 H 1 BUYT 0.4000
28 H4_ -10.0931 -5.7389 17.4336 H 1 BUYT 0.0000
29 H51_ -12.3575 -4.7142 15.6061 H 1 BUYT 0.0000
30 H52_ -12.5614 -5.0763 17.3365 H 1 BUYT 0.0000
31 H5_ -11.4625 -6.9111 15.4812 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
@MOLECULE
BUYXEY10
38 37 1 0 0
SMALL
USER_CHARGES
@ATOM
1 O1 -9.6187 -5.3039 18.9959 O.2 1 UNCH -0.5700
2 C1 -8.4428 -5.3599 18.6669 C.2 1 UNCH 0.5700
3 N1 -7.9571 -5.0316 17.4330 N.3 1 UNCH -0.7301
4 C2 -8.8270 -4.6770 16.3191 C.3 1 UNCH 0.3611
5 C3 -8.2388 -5.3352 15.0549 C.2 1 UNCH 0.5690
6 O2 -7.0620 -5.6873 14.9861 O.2 1 UNCH -0.5700
7 C4 -8.9168 -3.1582 16.1152 C.3 1 UNCH 0.0000
8 C5 -9.6496 -2.4597 17.2587 C.3 1 UNCH 0.2300
9 S1 -9.7903 -0.6619 16.9680 S.3 1 UNCH -0.4600
10 C6 -11.1162 -0.6545 15.7360 C.3 1 UNCH 0.2300
11 N2 -9.1260 -5.4672 14.0072 N.3 1 UNCH -0.7301
12 C7 -8.6574 -5.8451 12.6673 C.3 1 UNCH 0.3611
13 C8 -9.7418 -6.6385 11.9084 C.3 1 UNCH 0.0000
14 C9 -10.1365 -7.9066 12.6760 C.3 1 UNCH 0.0000
15 C10 -9.2820 -7.0337 10.5010 C.3 1 UNCH 0.0000
16 C11 -8.3387 -4.5244 11.9606 C.2 1 UNCH 0.6590
17 O3 -7.3034 -4.6077 11.1037 O.3 1 UNCH -0.6500
18 O4 -8.9437 -3.4711 12.1083 O.2 1 UNCH -0.5700
19 H1 -9.4311 -2.9568 15.1685 H 1 UNCH 0.0000
20 H2 -10.6402 -6.0153 11.8048 H 1 UNCH 0.0000
21 H3 -7.6444 -5.6803 19.3566 H 1 UNCH 0.0600
22 H4 -7.1963 -3.6982 10.7542 H 1 UNCH 0.5000
23 H5 -10.8900 -8.4775 12.1226 H 1 UNCH 0.0000
24 H6 -10.5666 -7.6648 13.6532 H 1 UNCH 0.0000
25 H7 -6.9830 -5.2238 17.2136 H 1 UNCH 0.3700
26 H8 -9.8239 -5.1007 16.4914 H 1 UNCH 0.0000
27 H9 -7.7345 -6.4286 12.7628 H 1 UNCH 0.0000
28 H10 -9.9648 -4.8981 14.0340 H 1 UNCH 0.3700
29 H11 -7.9047 -2.7436 16.0134 H 1 UNCH 0.0000
30 H12 -9.0944 -2.5809 18.1937 H 1 UNCH 0.0000
31 H13 -10.7845 -1.1175 14.8039 H 1 UNCH 0.0000
32 H14 -9.1215 -6.1530 9.8718 H 1 UNCH 0.0000
33 H15 -10.6487 -2.8807 17.4104 H 1 UNCH 0.0000
34 H16 -9.2701 -8.5574 12.8367 H 1 UNCH 0.0000
35 H17 -11.3967 0.3804 15.5220 H 1 UNCH 0.0000
36 H18 -11.9965 -1.1783 16.1174 H 1 UNCH 0.0000
37 H19 -10.0387 -7.6499 10.0031 H 1 UNCH 0.0000
38 H20 -8.3490 -7.6064 10.5346 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
@MOLECULE
BYITOT02
28 29 1 0 0
SMALL
USER_CHARGES
@ATOM
1 O1 -10.7918 -6.4924 15.6850 O.3 1 BUYX -0.2870
2 S2 -11.0024 -4.8493 15.4979 S.3 1 BUYX -0.1340
3 C3 -10.2546 -4.7067 13.8769 C.2 1 BUYX 0.6410
4 N4 -10.5183 -5.7297 12.9609 N.3 1 BUYX -0.7882
5 C5 -10.6687 -7.1263 13.3964 C.3 1 BUYX 0.3691
6 C6 -11.4672 -7.2479 14.6864 C.3 1 BUYX 0.2800
7 N7 -9.5194 -3.6878 13.5346 N.2 1 BUYX -0.6610
8 C8 -9.3306 -2.6693 14.4317 C.2 1 BUYX 0.6948
9 O9 -10.1666 -1.8015 14.6565 O.2 1 BUYX -0.5700
10 C10 -8.0000 -2.6159 15.1126 C.2 1 BUYX 0.0862
11 C11 -7.7798 -1.6487 16.1028 C.2 1 BUYX -0.1500
12 C12 -6.5488 -1.5807 16.7581 C.2 1 BUYX -0.1500
13 C13 -5.5326 -2.4764 16.4274 C.2 1 BUYX -0.1500
14 C14 -5.7431 -3.4404 15.4416 C.2 1 BUYX -0.1500
15 C15 -6.9733 -3.5118 14.7838 C.2 1 BUYX -0.1500
16 C16 -10.0157 -5.5824 11.5961 C.3 1 BUYX 0.3691
17 H51 -9.6660 -7.5457 13.5462 H 1 BUYX 0.0000
18 H52 -11.1658 -7.7146 12.6168 H 1 BUYX 0.0000
19 H61 -11.4907 -8.2928 15.0127 H 1 BUYX 0.0000
20 H62 -12.5061 -6.9147 14.5662 H 1 BUYX 0.0000
21 H11 -8.5681 -0.9465 16.3675 H 1 BUYX 0.1500
22 H12 -6.3845 -0.8288 17.5260 H 1 BUYX 0.1500
23 H13 -4.5743 -2.4220 16.9384 H 1 BUYX 0.1500
24 H14 -4.9483 -4.1360 15.1840 H 1 BUYX 0.1500
25 H15 -7.1189 -4.2653 14.0144 H 1 BUYX 0.1500
26 H161 -8.9284 -5.7102 11.5709 H 1 BUYX 0.0000
27 H162 -10.4654 -6.3262 10.9295 H 1 BUYX 0.0000
28 H163 -10.2688 -4.5976 11.1887 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
@MOLECULE
CABWEH10
23 24 1 0 0
SMALL
USER_CHARGES
@ATOM
1 S1 -7.0844 -3.3914 16.7311 S.3 1 CABW 1.0896
2 C10 -9.9453 -3.1879 12.9717 C.2 1 CABW -0.1500
3 O1 -5.8165 -4.0882 16.6163 O.3 1 CABW -0.6500
4 O2 -7.1910 -2.1352 17.4498 O.3 1 CABW -0.6500
5 C1 -7.7753 -3.1792 15.0950 C.3 1 CABW 0.2434
6 C2 -8.9459 -4.1234 15.0696 C.2 1 CABW -0.1666
7 C3 -9.2089 -4.7795 16.2133 C.2 1 CABW -0.2882
8 C4 -8.3038 -4.5264 17.3761 C.3 1 CABW 0.2434
9 C5 -9.7437 -4.2725 13.8381 C.2 1 CABW 0.0284
10 C6 -10.2958 -5.5133 13.4817 C.2 1 CABW -0.1500
11 C7 -11.0358 -5.6617 12.3048 C.2 1 CABW -0.1500
12 C8 -11.2321 -4.5718 11.4623 C.2 1 CABW -0.1500
13 C9 -10.6865 -3.3353 11.7949 C.2 1 CABW -0.1500
14 H11 -7.0137 -3.4457 14.3580 H 1 CABW 0.0000
15 H12 -8.0771 -2.1343 14.9909 H 1 CABW 0.0000
16 H3 -10.0401 -5.4655 16.3330 H 1 CABW 0.1500
17 H41 -7.8042 -5.4398 17.7050 H 1 CABW 0.0000
18 H42 -8.8368 -4.0512 18.2021 H 1 CABW 0.0000
19 H6 -10.1444 -6.3903 14.1067 H 1 CABW 0.1500
20 H7 -11.4536 -6.6312 12.0455 H 1 CABW 0.1500
21 H8 -11.8071 -4.6861 10.5471 H 1 CABW 0.1500
22 H9 -10.8384 -2.4814 11.1392 H 1 CABW 0.1500
23 H10 -9.5465 -2.2029 13.2005 H 1 CABW 0.1500
@BOND
1 1 8 1
2 1 5 1
3 1 4 1
4 1 3 1
5 2 23 1
6 2 13 2
7 2 9 1
8 5 15 1
9 5 14 1
10 5 6 1
11 6 9 1
12 6 7 2
13 7 16 1
14 7 8 1
15 8 18 1
16 8 17 1
17 9 10 2
18 10 19 1
19 10 11 1
20 11 20 1
21 11 12 2
22 12 21 1
23 12 13 1
24 13 22 1
@SUBSTRUCTURE
1 CABW 1
@COMMENT
COMMENT 3-PHENYL-3-THIOLENE-1,1-DIOXIDE (AT -120 DEG.C)
@MOLECULE
CAFORM07
4 3 1 0 0
SMALL
USER_CHARGES
@ATOM
1 C2 -8.7373 -4.0353 14.5626 C.2 1 CAFO 1.0203
2 O3 -7.9790 -4.9254 15.0311 O.2 1 CAFO -0.9000
3 O4 -9.7818 -3.5089 15.0304 O.3 1 CAFO -0.9000
4 H2 -8.4244 -3.6375 13.5384 H 1 CAFO -0.2203
@BOND
1 1 2 2
2 1 3 1
3 1 4 1
@SUBSTRUCTURE
1 CAFO 1
@COMMENT
COMMENT CALCIUM FORMATE (NEUTRON STUDY, ALPHA FORM)
@MOLECULE
CAGREH10
21 22 1 0 0
SMALL
USER_CHARGES
@ATOM
1 S1 -10.7453 -6.2525 15.2519 S.3 1 CAFO 1.6674
2 S2 -11.2747 -3.7074 16.0917 S.3 1 CAFO 1.6717
3 O1 -9.3678 -5.4906 14.8964 O.3 1 CAFO -0.3337
4 O2 -11.7976 -5.0837 15.4923 O.3 1 CAFO -0.3674
5 O3 -11.1523 -6.9569 14.0514 O.3 1 CAFO -0.6500
6 O4 -10.5567 -6.9795 16.4885 O.3 1 CAFO -0.6500
7 O5 -12.3679 -2.7619 16.0293 O.3 1 CAFO -0.6500
8 O6 -10.5886 -3.9631 17.3378 O.3 1 CAFO -0.6500
9 N1 -10.1958 -3.3194 14.9648 N.2 1 CAFO -0.6380
10 C1 -9.3428 -4.1953 14.5717 C.2 1 CAFO 0.5138
11 C2 -8.2070 -3.8794 13.6713 C.2 1 CAFO 0.0862
12 C3 -8.0537 -2.5625 13.2144 C.2 1 CAFO -0.1500
13 C4 -6.9974 -2.2297 12.3636 C.2 1 CAFO -0.1500
14 C5 -6.0886 -3.2075 11.9641 C.2 1 CAFO -0.1500
15 C6 -6.2325 -4.5188 12.4138 C.2 1 CAFO -0.1500
16 C7 -7.2875 -4.8573 13.2652 C.2 1 CAFO -0.1500
17 H3 -8.7505 -1.7817 13.5133 H 1 CAFO 0.1500
18 H4 -6.8836 -1.2064 12.0129 H 1 CAFO 0.1500
19 H5 -5.2662 -2.9468 11.3017 H 1 CAFO 0.1500
20 H6 -5.5207 -5.2796 12.1006 H 1 CAFO 0.1500
21 H7 -7.3684 -5.8892 13.5979 H 1 CAFO 0.1500
@BOND
1 1 3 1
2 1 4 1
3 1 5 1
4 1 6 1
5 2 4 1
6 2 7 1
7 2 8 1
8 2 9 1
9 3 10 1
10 9 10 2
11 10 11 1
12 11 12 2
13 11 16 1
14 12 13 1
15 12 17 1
16 13 14 2
17 13 18 1
18 14 15 1
19 14 19 1
20 15 16 2
21 15 20 1
22 16 21 1
@SUBSTRUCTURE
1 CAFO 1
@COMMENT
COMMENT 6-PHENYL-1,3,2,4,5-DIOXADITHIAZINE-2,2,4,4-TETROXIDE
@MOLECULE
CALXES20
27 26 1 0 0
SMALL
USER_CHARGES
@ATOM
1 N1 -11.0292 -5.8950 13.7243 N.3 1 CALX -0.8530
2 C1 -11.3292 -4.4836 14.0370 C.3 1 CALX 0.5640
3 C2 -12.1765 -4.4381 15.2995 C.3 1 CALX 0.0000
4 C3 -10.0616 -3.6026 14.1499 C.2 1 CALX 0.5690
5 O1 -9.7805 -2.7801 13.2798 O.2 1 CALX -0.5700
6 N2 -9.2778 -3.7953 15.2686 N.3 1 CALX -0.7301
7 C4 -7.9950 -3.1042 15.4292 C.3 1 CALX 0.3611
8 C5 -6.8871 -4.1333 15.2090 C.2 1 CALX 0.5690
9 O2 -6.3019 -4.6704 16.1451 O.2 1 CALX -0.5700
10 N3 -6.7401 -4.5149 13.8830 N.3 1 CALX -0.7301
11 C6 -6.7959 -5.9615 13.6204 C.3 1 CALX 0.1941
12 C7 -8.2534 -6.4417 13.6277 C.2 1 CALX 0.9060
13 O3 -8.8543 -6.5721 14.7450 O.2 1 CALX -0.9000
14 O4 -8.8941 -6.4172 12.5299 O.3 1 CALX -0.9000
15 H1 -10.3751 -6.3177 14.4304 H 1 CALX 0.4500
16 H2 -11.8021 -6.5385 13.5767 H 1 CALX 0.4500
17 H3 -10.3855 -5.9826 12.8936 H 1 CALX 0.4500
18 H4 -12.4036 -3.4027 15.5755 H 1 CALX 0.0000
19 H5 -11.6667 -4.9026 16.1508 H 1 CALX 0.0000
20 H6 -13.1263 -4.9634 15.1514 H 1 CALX 0.0000
21 H7 -11.9179 -4.1085 13.1924 H 1 CALX 0.0000
22 H8 -9.2761 -4.7408 15.6626 H 1 CALX 0.3700
23 H9 -7.9384 -2.7332 16.4564 H 1 CALX 0.0000
24 H10 -7.8883 -2.2673 14.7338 H 1 CALX 0.0000
25 H11 -7.2946 -3.9818 13.2199 H 1 CALX 0.3700
26 H12 -6.2184 -6.5053 14.3745 H 1 CALX 0.0000
27 H13 -6.3484 -6.1314 12.6366 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
@MOLECULE
CAMALD03
9 8 1 0 0
SMALL
USER_CHARGES
@ATOM
1 C1 -7.5941 -3.5863 14.4239 C.2 1 CAMA 0.9060
2 C2 -8.7777 -4.4242 14.8322 C.3 1 CAMA -0.2120
3 C3 -9.9333 -4.1879 13.8950 C.2 1 CAMA 0.9060
4 O1 -7.1751 -2.7696 15.3077 O.2 1 CAMA -0.9000
5 O2 -7.0173 -3.8790 13.3337 O.3 1 CAMA -0.9000
6 O3 -10.3579 -5.2221 13.2837 O.3 1 CAMA -0.9000
7 O4 -10.4880 -3.0484 13.9246 O.2 1 CAMA -0.9000
8 H21 -9.0950 -4.1811 15.8529 H 1 CAMA 0.0000
9 H22 -8.4815 -5.4796 14.8291 H 1 CAMA 0.0000
@BOND
1 1 5 1
2 1 4 2
3 1 2 1
4 2 9 1
5 2 8 1
6 2 3 1
7 3 7 2
8 3 6 1
@SUBSTRUCTURE
1 CAMA 1
@COMMENT
COMMENT CALCIUM MALONATE DIHYDRATE (NEUTRON STUDY)
@MOLECULE
CEFMEN
50 53 1 0 0
SMALL
USER_CHARGES
@ATOM
1 S1 2.7747 9.1942 7.3740 S.3 1 CEFM -0.4470
2 S2 6.1928 10.3546 14.7781 S.3 1 CEFM -0.0800
3 S3 0.5782 7.0155 3.4380 S.3 1 CEFM -0.2860
4 O1 6.7133 7.4541 6.7534 O.2 1 CEFM -0.5700
5 O2 5.5406 5.6595 4.4164 O.2 1 CEFM -0.5700
6 O3 5.1947 7.6005 3.3569 O.3 1 CEFM -0.6500
7 O4 3.8266 8.7650 10.9777 O.2 1 CEFM -0.5700
8 O5 4.8532 11.6091 8.8862 O.3 1 CEFM -0.2170
9 N1 4.3756 7.1940 6.6501 N.3 1 CEFM -0.3940
10 N2 5.3199 8.9618 9.2418 N.3 1 CEFM -0.6550
11 N3 5.3040 11.8065 10.1972 N.2 1 CEFM -0.5130
12 N4 6.1695 12.0295 12.8402 N.2 1 CEFM -0.5653
13 N5 7.0125 12.8983 14.8303 N.3 1 CEFM -0.8840
14 N6 -0.0297 4.3569 3.5876 N.3 1 CEFM 0.3140
15 N7 0.5450 3.1655 3.8278 N.2 1 CEFM -0.4180
16 N8 1.8268 3.4357 4.0395 N.2 1 CEFM 0.0000
17 N9 2.0706 4.7854 3.9404 N.2 1 CEFM -0.3381
18 C1 1.8644 8.4667 5.9823 C.3 1 CEFM 0.3682
19 C2 2.7695 7.7631 4.9893 C.2 1 CEFM -0.2764
20 C3 3.9762 7.2552 5.3443 C.2 1 CEFM 0.1234
21 C4 3.5910 7.6255 7.7915 C.3 1 CEFM 0.4420
22 C5 4.9334 7.6886 8.5857 C.3 1 CEFM 0.2780
23 C6 5.5941 7.4036 7.2070 C.2 1 CEFM 0.5770
24 C7 4.9518 6.7228 4.3491 C.2 1 CEFM 0.7056
25 C8 4.6914 9.3985 10.3886 C.2 1 CEFM 0.6300
26 C9 5.2008 10.7357 10.9366 C.2 1 CEFM 0.5360
27 C10 4.8585 12.8649 8.2157 C.3 1 CEFM 0.2800
28 C11 5.6331 10.8410 12.3346 C.2 1 CEFM 0.1412
29 C12 5.5795 9.8209 13.2695 C.2 1 CEFM -0.1100
30 C13 6.4810 11.9023 14.1035 C.2 1 CEFM 0.4621
31 C14 2.2439 7.7461 3.5651 C.3 1 CEFM 0.3682
32 C15 0.9140 5.3389 3.6638 C.2 1 CEFM 0.2425
33 C16 -1.4348 4.4495 3.3089 C.3 1 CEFM 0.2556
34 H11 1.3448 9.2990 5.4960 H 1 CEFM 0.0000
35 H12 1.1081 7.7749 6.3679 H 1 CEFM 0.0000
36 H31 5.9150 7.1599 2.8575 H 1 CEFM 0.5000
37 H41 2.9100 6.8480 8.1562 H 1 CEFM 0.0000
38 H51 5.0727 6.8461 9.2763 H 1 CEFM 0.0000
39 H21 5.8776 9.6556 8.7465 H 1 CEFM 0.3700
40 H103 5.8734 13.2729 8.1843 H 1 CEFM 0.0000
41 H121 5.2140 8.8098 13.1571 H 1 CEFM 0.1500
42 H510 7.4024 13.6586 14.2837 H 1 CEFM 0.4000
43 H520 7.5756 12.6401 15.6309 H 1 CEFM 0.4000
44 H141 2.8820 7.2060 2.8626 H 1 CEFM 0.0000
45 H142 2.1812 8.7782 3.2022 H 1 CEFM 0.0000
46 H1 4.5081 12.7106 7.1919 H 1 CEFM 0.0000
47 H2 4.1842 13.5650 8.7183 H 1 CEFM 0.0000
48 H4 -1.9061 5.0611 4.0822 H 1 CEFM 0.0000
49 H5 -1.5685 4.9021 2.3233 H 1 CEFM 0.0000
50 H6 -1.8768 3.4495 3.3140 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)
@MOLECULE
CETROI01
32 33 1 0 0
SMALL
USER_CHARGES
@ATOM
1 S1 -10.1245 -2.8069 15.6056 S.3 1 UNCH -0.4600
2 C1 -8.7529 -1.5871 15.4788 C.3 1 UNCH 0.4300
3 C2 -7.3994 -2.3087 15.6646 C.3 1 UNCH 0.2800
4 O1 -7.1412 -3.2893 14.6431 O.3 1 UNCH -0.5600
5 C3 -8.0594 -4.3980 14.6933 C.3 1 UNCH 0.2800
6 C4 -7.5921 -5.4254 13.6549 C.3 1 UNCH 0.2800
7 C5 -8.5592 -6.6104 13.5784 C.3 1 UNCH 0.2800
8 C6 -9.9863 -6.1015 13.3479 C.3 1 UNCH 0.2800
9 O2 -10.3550 -5.1530 14.3696 O.3 1 UNCH -0.5600
10 C7 -9.5107 -4.0007 14.3666 C.3 1 UNCH 0.5100
11 C8 -8.8142 -0.8361 14.2101 C.1 1 UNCH 0.3571
12 N1 -8.8581 -0.2519 13.2077 N.1 1 UNCH -0.5571
13 C9 -6.2172 -1.3396 15.6642 C.3 1 UNCH 0.0000
14 O3 -6.2859 -5.9191 13.9956 O.3 1 UNCH -0.6800
15 O4 -8.1463 -7.4838 12.5275 O.3 1 UNCH -0.6800
16 C10 -11.0040 -7.2457 13.3940 C.3 1 UNCH 0.2800
17 O5 -12.3211 -6.7211 13.2100 O.3 1 UNCH -0.6800
18 H1 -8.8928 -0.8817 16.3060 H 1 UNCH 0.0000
19 H2 -7.3883 -2.8189 16.6380 H 1 UNCH 0.0000
20 H3 -7.9863 -4.8651 15.6857 H 1 UNCH 0.0000
21 H4 -7.4837 -4.9571 12.6683 H 1 UNCH 0.0000
22 H5 -8.5045 -7.1802 14.5147 H 1 UNCH 0.0000
23 H6 -10.0760 -5.6074 12.3712 H 1 UNCH 0.0000
24 H7 -9.5773 -3.5104 13.3882 H 1 UNCH 0.0000
25 H8 -6.3466 -0.5523 16.4128 H 1 UNCH 0.0000
26 H9 -6.0725 -0.8782 14.6816 H 1 UNCH 0.0000
27 H10 -5.2901 -1.8797 15.8873 H 1 UNCH 0.0000
28 H11 -10.8181 -7.9851 12.6099 H 1 UNCH 0.0000
29 H12 -10.9890 -7.7484 14.3667 H 1 UNCH 0.0000
30 H13 -5.7293 -5.1248 14.1218 H 1 UNCH 0.4000
31 H14 -7.1878 -7.6263 12.6675 H 1 UNCH 0.4000
32 H15 -12.3944 -5.9707 13.8311 H 1 UNCH 0.4000
@BOND
1 1 2 1
2 1 10 1
3 2 3 1
4 2 11 1
5 2 18 1
6 3 4 1
7 3 13 1
8 3 19 1
9 4 5 1
10 5 6 1
11 5 10 1
12 5 20 1
13 6 7 1
14 6 14 1
15 6 21 1
16 7 8 1
17 7 15 1
18 7 22 1
19 8 9 1
20 8 16 1
21 8 23 1
22 9 10 1
23 10 24 1
24 11 12 3
25 13 25 1
26 13 26 1
27 13 27 1
28 14 30 1
29 15 31 1
30 16 17 1
31 16 28 1
32 16 29 1
33 17 32 1
@SUBSTRUCTURE
1 UNCH 1
@COMMENT
COMMENT 1,2-S,O-(1R,2S-1-CYANO-2-METHYL-1,2-ETHANEDIYL)-1-THIO-BETA
@MOLECULE
CEWCUC10
35 37 1 0 0
SMALL
USER_CHARGES
@ATOM
1 P1 -8.3178 -2.6921 13.5710 P 1 UNCH 1.1170
2 O1 -7.2438 -1.7268 13.0951 O.3 1 UNCH -0.7000
3 C1 -9.7762 -2.6024 12.5128 C.2 1 UNCH -0.1390
4 C2 -10.1555 -1.3540 11.9941 C.2 1 UNCH -0.1500
5 C3 -11.2840 -1.2316 11.1834 C.2 1 UNCH -0.1500
6 C4 -12.0469 -2.3565 10.8794 C.2 1 UNCH -0.1500
7 C5 -11.6809 -3.6031 11.3834 C.2 1 UNCH -0.1500
8 C6 -10.5516 -3.7271 12.1954 C.2 1 UNCH -0.1500
9 C7 -7.7113 -4.3910 13.5447 C.2 1 UNCH -0.1390
10 C8 -6.8470 -4.7810 12.5093 C.2 1 UNCH -0.1500
11 C9 -6.3635 -6.0876 12.4379 C.2 1 UNCH -0.1500
12 C10 -6.7371 -7.0207 13.4022 C.2 1 UNCH -0.1500
13 C11 -7.5910 -6.6475 14.4383 C.2 1 UNCH -0.1500
14 C12 -8.0760 -5.3400 14.5108 C.2 1 UNCH -0.1500
15 C13 -8.8264 -2.3058 15.2582 C.2 1 UNCH -0.1390
16 C14 -7.8557 -1.8556 16.1673 C.2 1 UNCH -0.1500
17 C15 -8.1974 -1.5585 17.4867 C.2 1 UNCH -0.1500
18 C16 -9.5150 -1.7062 17.9136 C.2 1 UNCH -0.1500
19 C17 -10.4905 -2.1481 17.0219 C.2 1 UNCH -0.1500
20 C18 -10.1498 -2.4462 15.7010 C.2 1 UNCH -0.1500
21 H10 -9.5581 -0.4721 12.2224 H 1 UNCH 0.1500
22 H11 -11.5638 -0.2591 10.7861 H 1 UNCH 0.1500
23 H12 -12.9244 -2.2624 10.2448 H 1 UNCH 0.1500
24 H13 -12.2739 -4.4814 11.1400 H 1 UNCH 0.1500
25 H14 -10.2859 -4.7112 12.5730 H 1 UNCH 0.1500
26 H15 -6.5456 -4.0534 11.7567 H 1 UNCH 0.1500
27 H16 -5.6923 -6.3745 11.6324 H 1 UNCH 0.1500
28 H17 -6.3578 -8.0380 13.3491 H 1 UNCH 0.1500
29 H18 -7.8766 -7.3754 15.1938 H 1 UNCH 0.1500
30 H19 -8.7381 -5.0738 15.3308 H 1 UNCH 0.1500
31 H20 -6.8251 -1.7311 15.8368 H 1 UNCH 0.1500
32 H21 -7.4359 -1.2077 18.1786 H 1 UNCH 0.1500
33 H22 -9.7826 -1.4714 18.9406 H 1 UNCH 0.1500
34 H23 -11.5198 -2.2567 17.3551 H 1 UNCH 0.1500
35 H24 -10.9301 -2.7860 15.0248 H 1 UNCH 0.1500
@BOND
1 1 2 1
2 1 3 1
3 1 9 1
4 1 15 1
5 3 4 2
6 3 8 1
7 4 5 1
8 4 21 1
9 5 6 2
10 5 22 1
11 6 7 1
12 6 23 1
13 7 8 2
14 7 24 1
15 8 25 1
16 9 10 2
17 9 14 1
18 10 11 1
19 10 26 1
20 11 12 2
21 11 27 1
22 12 13 1
23 12 28 1
24 13 14 2
25 13 29 1
26 14 30 1
27 15 16 2
28 15 20 1
29 16 17 1
30 16 31 1
31 17 18 2
32 17 32 1
33 18 19 1
34 18 33 1
35 19 20 2
36 19 34 1
37 20 35 1
@SUBSTRUCTURE
1 UNCH 1
@COMMENT
COMMENT 5-METHYL-6-PHENYL-1,2,3-OXATHIAZIN-4(3H)-OL 2,2-DIOXIDE TRI
@MOLECULE
CEWVIJ10
30 31 1 0 0
SMALL
USER_CHARGES
@ATOM
1 O1 -10.1068 -2.8222 15.4864 O.2 1 UNCH -0.5700
2 O2 -6.9403 -2.0574 12.1918 O.2 1 UNCH -0.5700
3 N1 -8.5421 -2.4095 13.8467 N.3 1 UNCH -0.4201
4 N2 -9.4581 -4.6030 14.1781 N.3 1 UNCH -0.4231
5 N3 -7.1893 -4.9348 11.5521 N.3 1 UNCH 0.0332
6 N4 -8.5669 -6.2956 12.6507 N.2 1 UNCH -0.5653
7 C1 -9.4153 -3.2581 14.5608 C.2 1 UNCH 0.6900
8 C2 -8.6540 -5.0302 13.1477 C.2 1 UNCH 0.2902
9 C3 -7.8224 -4.1777 12.4933 C.2 1 UNCH -0.2366
10 C4 -7.7049 -2.7995 12.7993 C.2 1 UNCH 0.7150
11 C5 -7.6728 -6.2107 11.6856 C.2 1 UNCH 0.0365
12 C6 -8.5148 -1.0209 14.2617 C.3 1 UNCH 0.3001
13 C7 -10.3321 -5.5408 14.8795 C.3 1 UNCH 0.3001
14 C8 -9.5898 -6.4164 15.9080 C.3 1 UNCH 0.0000
15 C9 -10.5352 -7.4884 16.4536 C.3 1 UNCH 0.0000
16 C10 -9.0187 -5.5917 17.0627 C.3 1 UNCH 0.0000
17 H1 -6.4979 -4.6105 10.8878 H 1 UNCH 0.2700
18 H2 -7.3382 -7.0258 11.0569 H 1 UNCH 0.1500
19 H3 -8.1906 -0.9701 15.3063 H 1 UNCH 0.0000
20 H4 -9.5263 -0.6073 14.1932 H 1 UNCH 0.0000
21 H5 -7.8418 -0.4139 13.6511 H 1 UNCH 0.0000
22 H6 -11.1391 -4.9889 15.3765 H 1 UNCH 0.0000
23 H7 -10.8159 -6.1732 14.1238 H 1 UNCH 0.0000
24 H8 -8.7542 -6.9269 15.4134 H 1 UNCH 0.0000
25 H9 -10.9192 -8.1172 15.6433 H 1 UNCH 0.0000
26 H10 -11.3907 -7.0391 16.9695 H 1 UNCH 0.0000
27 H11 -10.0159 -8.1410 17.1635 H 1 UNCH 0.0000
28 H12 -8.2629 -4.8840 16.7083 H 1 UNCH 0.0000
29 H13 -8.5357 -6.2410 17.8010 H 1 UNCH 0.0000
30 H14 -9.8045 -5.0260 17.5744 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
@MOLECULE
CEWYIM30
22 24 1 0 0
SMALL
USER_CHARGES
@ATOM
1 O1 -7.4915 -7.1235 13.8985 O.3 1 CEWY -0.5325
2 O2 -7.7075 -5.0341 17.4065 O.3 1 CEWY -0.5325
3 C1 -8.5912 -4.9542 14.0512 C.2 1 CEWY 0.0000
4 C2 -8.1283 -6.0822 13.3007 C.2 1 CEWY 0.0825
5 C3 -8.3567 -6.1167 11.9266 C.2 1 CEWY -0.1500
6 C4 -9.0564 -5.0703 11.2860 C.2 1 CEWY -0.1500
7 C5 -9.5384 -3.9735 12.0090 C.2 1 CEWY -0.1500
8 C6 -9.2843 -3.9408 13.4170 C.2 1 CEWY 0.0000
9 C7 -8.7213 -4.2187 15.3460 C.2 1 CEWY 0.0000
10 C8 -8.4605 -4.1128 16.7497 C.2 1 CEWY 0.0825
11 C9 -8.9777 -3.0253 17.4508 C.2 1 CEWY -0.1500
12 C10 -9.7248 -2.0285 16.7853 C.2 1 CEWY -0.1500
13 C11 -9.9664 -2.1032 15.4090 C.2 1 CEWY -0.1500
14 C12 -9.4441 -3.2325 14.7019 C.2 1 CEWY 0.0000
15 H1 -7.7048 -7.0890 14.8455 H 1 CEWY 0.4500
16 H2 -7.1830 -5.5082 16.7404 H 1 CEWY 0.4500
17 H3 -8.0037 -6.9639 11.3436 H 1 CEWY 0.1500
18 H4 -9.2278 -5.1248 10.2130 H 1 CEWY 0.1500
19 H5 -10.0842 -3.1679 11.5310 H 1 CEWY 0.1500
20 H6 -8.7935 -2.9367 18.5187 H 1 CEWY 0.1500
21 H7 -10.1116 -1.1857 17.3544 H 1 CEWY 0.1500
22 H8 -10.5310 -1.3407 14.8846 H 1 CEWY 0.1500
@BOND
1 1 15 1
2 1 4 1
3 2 16 1
4 2 10 1
5 3 9 1
6 3 8 1
7 3 4 2
8 4 5 1
9 5 17 1
10 5 6 2
11 6 18 1
12 6 7 1
13 7 19 1
14 7 8 2
15 8 14 1
16 9 14 1
17 9 10 2
18 10 11 1
19 11 20 1
20 11 12 2
21 12 21 1
22 12 13 1
23 13 22 1
24 13 14 2
@SUBSTRUCTURE
1 CEWY 1
@COMMENT
COMMENT 1,2,6-TRIMETHYL-4-PYRIDONE 1,8-BIPHENYLENEDIOL CLATHRATE (A
@MOLECULE
CIHWUL10
17 19 1 0 0
SMALL
USER_CHARGES
@ATOM
1 O1 -9.9153 -6.3245 16.0386 O.3 1 UNCH -0.2960
2 O2 -7.1386 -4.2024 14.6412 O.3 1 UNCH -0.2960
3 O3 -9.7007 -2.1219 12.8319 O.3 1 UNCH -0.2960
4 C1 -9.8302 -5.1785 16.8884 C.3 1 UNCH -0.0520
5 C2 -8.6761 -5.5926 16.0086 C.3 1 UNCH 0.0480
6 C3 -8.3572 -4.9601 14.6704 C.3 1 UNCH 0.0480
7 C4 -8.3499 -3.4637 14.4246 C.3 1 UNCH 0.0480
8 C5 -8.4695 -2.8345 13.0525 C.3 1 UNCH 0.0480
9 C6 -9.4685 -3.2654 12.0066 C.3 1 UNCH -0.0520
10 H1 -10.4119 -4.3077 16.6144 H 1 UNCH 0.1000
11 H2 -9.7474 -5.3494 17.9543 H 1 UNCH 0.1000
12 H3 -7.8339 -6.0659 16.5064 H 1 UNCH 0.1000
13 H4 -8.5399 -5.5980 13.8102 H 1 UNCH 0.1000
14 H5 -8.6723 -2.8296 15.2458 H 1 UNCH 0.1000
15 H6 -7.5683 -2.3476 12.6893 H 1 UNCH 0.1000
16 H7 -10.0717 -4.1454 12.1891 H 1 UNCH 0.1000
17 H8 -9.2258 -3.0920 10.9657 H 1 UNCH 0.1000
@BOND
1 1 4 1
2 1 5 1
3 2 6 1
4 2 7 1
5 3 8 1
6 3 9 1
7 4 5 1
8 4 10 1
9 4 11 1
10 5 6 1
11 5 12 1
12 6 7 1
13 6 13 1
14 7 8 1
15 7 14 1
16 8 9 1
17 8 15 1
18 9 16 1
19 9 17 1
@SUBSTRUCTURE
1 UNCH 1
@COMMENT
COMMENT 1,2.3,4.5,6-TRIANHYDRO-D-IDITOL
@MOLECULE
CIJXOI10
25 26 1 0 0
SMALL
USER_CHARGES
@ATOM
1 C7 -9.8417 -5.6394 14.0667 C.3 1 CIJX 0.3461
2 C8 -10.4457 -5.1425 15.3990 C.3 1 CIJX 0.0000
3 C9 -10.0295 -3.6623 15.6502 C.3 1 CIJX 0.0000
4 C10 -9.1658 -3.1809 14.4574 C.3 1 CIJX 0.1220
5 C11 -8.0053 -4.1447 14.3571 C.2 1 CIJX 0.2780
6 C12 -9.9968 -3.3525 13.1892 C.2 1 CIJX 0.4480
7 C13 -10.3872 -4.7948 12.9021 C.3 1 CIJX 0.0610
8 C14 -11.2377 -2.7649 15.9061 C.3 1 CIJX 0.0000
9 C15 -6.5745 -3.7716 14.4691 C.3 1 CIJX 0.0610
10 N7 -8.3665 -5.3636 14.1551 N.2 1 CIJX -0.1461
11 O12 -10.2877 -2.4229 12.4513 O.2 1 CIJX -0.5700
12 H1 -7.6745 -6.1156 14.0694 H 1 CIJX 0.4000
13 H7 -9.9841 -6.7125 13.9138 H 1 CIJX 0.0000
14 H81 -10.0799 -5.7604 16.2295 H 1 CIJX 0.0000
15 H82 -11.5364 -5.2542 15.3804 H 1 CIJX 0.0000
16 H9 -9.4090 -3.6388 16.5571 H 1 CIJX 0.0000
17 H10 -8.8197 -2.1504 14.5685 H 1 CIJX 0.0000
18 H131 -11.4768 -4.8688 12.8383 H 1 CIJX 0.0000
19 H132 -9.9358 -5.0953 11.9506 H 1 CIJX 0.0000
20 H141 -11.7794 -3.0981 16.7976 H 1 CIJX 0.0000
21 H142 -10.9216 -1.7298 16.0723 H 1 CIJX 0.0000
22 H143 -11.9399 -2.7751 15.0663 H 1 CIJX 0.0000
23 H151 -6.3291 -3.0539 13.6810 H 1 CIJX 0.0000
24 H152 -5.9147 -4.6389 14.3772 H 1 CIJX 0.0000
25 H153 -6.4035 -3.2972 15.4397 H 1 CIJX 0.0000
@BOND
1 1 13 1
2 1 10 1
3 1 7 1
4 1 2 1
5 2 15 1
6 2 14 1
7 2 3 1
8 3 16 1
9 3 8 1
10 3 4 1
11 4 17 1
12 4 6 1
13 4 5 1
14 5 10 2
15 5 9 1
16 6 11 2
17 6 7 1
18 7 19 1
19 7 18 1
20 8 22 1
21 8 21 1
22 8 20 1
23 9 25 1
24 9 24 1
25 9 23 1
26 10 12 1
@SUBSTRUCTURE
1 CIJX 1
@COMMENT
COMMENT 3,8-DIMETHYL-2-AZONIABICYCLO(2.2.2)OCT-2-EN-5-ONE PICRATE (
@MOLECULE
CIKSEU10
20 22 1 0 0
SMALL
USER_CHARGES
@ATOM
1 N1 -7.3291 -5.7922 12.9144 N.2 1 CIKS -0.6210
2 C2 -7.9271 -6.6596 13.6745 C.2 1 CIKS 0.6010
3 N3 -8.9013 -6.3929 14.6104 N.2 1 CIKS -0.6610
4 C3 -9.2559 -5.1450 14.7439 C.2 1 CIKS 0.4856
5 C4 -10.3030 -4.7560 15.7315 C.2 1 CIKS 0.0794
6 C5 -10.5851 -3.4403 15.7795 C.2 1 CIKS 0.0210
7 N6 -10.0125 -2.4345 15.0202 N.2 1 CIKS -0.6210
8 C6 -9.0944 -2.8010 14.1590 C.2 1 CIKS 0.4856
9 C7 -8.4579 -1.7386 13.3249 C.2 1 CIKS -0.1356
10 C8 -7.5213 -2.1394 12.4512 C.2 1 CIKS -0.1500
11 C9 -7.1443 -3.5355 12.3216 C.2 1 CIKS -0.1500
12 C91 -7.7257 -4.4887 13.0803 C.2 1 CIKS 0.2710
13 N9 -8.7015 -4.1251 14.0005 N.3 1 CIKS -0.2000
14 C10 -10.9490 -5.7087 16.5554 C.1 1 CIKS 0.4921
15 N11 -11.5038 -6.4552 17.2501 N.1 1 CIKS -0.5571
16 H8 -11.3411 -3.0834 16.4789 H 1 CIKS 0.1500
17 H6 -8.7699 -0.7116 13.4552 H 1 CIKS 0.1500
18 H5 -7.0169 -1.4205 11.8123 H 1 CIKS 0.1500
19 H4 -6.3796 -3.7957 11.5961 H 1 CIKS 0.1500
20 H2 -7.6374 -7.7196 13.5727 H 1 CIKS 0.0600
@BOND
1 1 12 1
2 1 2 2
3 2 20 1
4 2 3 am
5 3 4 2
6 4 13 am
7 4 5 1
8 5 14 1
9 5 6 2
10 6 16 1
11 6 7 1
12 7 8 2
13 8 13 am
14 8 9 1
15 9 17 1
16 9 10 2
17 10 18 1
18 10 11 1
19 11 19 1
20 11 12 2
21 12 13 1
22 14 15 3
@SUBSTRUCTURE
1 CIKS 1
@COMMENT
COMMENT 4-CYANO-1,3,6-TRIAZACYCL(3.3.3)AZINE
@MOLECULE
CILBII
35 35 1 0 0
SMALL
USER_CHARGES
@ATOM
1 C1 -10.4876 -4.9553 13.7777 C.3 1 CIKS 0.5600
2 C2 -9.7332 -5.3252 12.4876 C.3 1 CIKS 0.2800
3 C3 -8.2770 -5.6806 12.8355 C.3 1 CIKS 0.2800
4 C4 -7.6151 -4.5580 13.6674 C.3 1 CIKS 0.2800
5 C5 -8.4952 -4.2561 14.8912 C.3 1 CIKS 0.2800
6 C6 -7.9630 -3.0910 15.7408 C.3 1 CIKS 0.2800
7 C7 -12.6317 -4.3040 14.5452 C.3 1 CIKS 0.2800
8 O1 -11.8005 -4.5383 13.4154 O.3 1 CIKS -0.5600
9 O2 -10.3515 -6.4809 11.9127 O.3 1 CIKS -0.2710
10 O21 -12.0020 -7.1689 10.6290 O.3 1 CIKS -0.5200
11 O22 -11.3060 -5.0614 10.4295 O.2 1 CIKS -0.5200
12 O3 -7.5141 -5.7877 11.6210 O.3 1 CIKS -0.2710
13 O31 -7.8483 -8.0176 11.7985 O.3 1 CIKS -0.5200
14 O32 -6.6571 -7.1558 10.1236 O.2 1 CIKS -0.5200
15 O4 -6.3422 -5.0629 14.0860 O.3 1 CIKS -0.2710
16 O41 -5.5424 -3.0078 13.6020 O.3 1 CIKS -0.5200
17 O42 -4.1740 -4.6859 14.1340 O.2 1 CIKS -0.5200
18 O5 -9.8110 -3.8984 14.4518 O.3 1 CIKS -0.5600
19 O6 -8.7889 -2.9933 16.9044 O.3 1 CIKS -0.2710
20 O61 -9.1575 -1.8023 18.7208 O.3 1 CIKS -0.5200
21 O62 -7.4574 -1.2344 17.3923 O.2 1 CIKS -0.5200
22 N2 -11.3161 -6.1909 10.9154 N.2 1 CIKS 1.0310
23 N3 -7.3302 -7.1118 11.1485 N.2 1 CIKS 1.0310
24 N4 -5.2606 -4.1651 13.9050 N.2 1 CIKS 1.0310
25 N6 -8.4307 -1.9059 17.7355 N.2 1 CIKS 1.0310
26 H1 -10.5706 -5.8324 14.4339 H 1 CIKS 0.0000
27 H2 -9.7010 -4.4683 11.8031 H 1 CIKS 0.0000
28 H3 -8.2339 -6.6011 13.4321 H 1 CIKS 0.0000
29 H4 -7.5533 -3.6785 13.0132 H 1 CIKS 0.0000
30 H5 -8.5715 -5.1389 15.5408 H 1 CIKS 0.0000
31 H61 -6.9315 -3.2904 16.0498 H 1 CIKS 0.0000
32 H62 -8.0244 -2.1606 15.1627 H 1 CIKS 0.0000
33 H71 -13.6269 -4.0286 14.1857 H 1 CIKS 0.0000
34 H72 -12.7199 -5.2101 15.1523 H 1 CIKS 0.0000
35 H73 -12.2429 -3.4799 15.1504 H 1 CIKS 0.0000
@BOND
1 1 2 1
2 1 8 1
3 1 18 1
4 1 26 1
5 2 3 1
6 2 9 1
7 2 27 1
8 3 4 1
9 3 12 1
10 3 28 1
11 4 5 1
12 4 15 1
13 4 29 1
14 5 6 1
15 5 18 1
16 5 30 1
17 6 19 1
18 6 31 1
19 6 32 1
20 7 8 1
21 7 33 1
22 7 34 1
23 7 35 1
24 9 22 1
25 10 22 1
26 11 22 2
27 12 23 1
28 13 23 1
29 14 23 2
30 15 24 1
31 16 24 1
32 17 24 2
33 19 25 1
34 20 25 1
35 21 25 2
@SUBSTRUCTURE
1 CIKS 1
@COMMENT
COMMENT METHYL-BETA-D-GLUCOPYRANOSIDE TETRANITRATE
@MOLECULE
CILDOQ
23 22 1 0 0
SMALL
USER_CHARGES
@ATOM
1 S1 -2.2277 7.2179 5.4061 S.2 1 UNCH -0.3800
2 O1 2.3362 2.7688 4.7940 O.3 1 UNCH -0.6500
3 O2 3.4683 3.3341 2.8975 O.2 1 UNCH -0.5700
4 O3 1.3581 6.7076 -0.7034 O.3 1 UNCH -0.6500
5 O4 2.3330 7.9619 0.8655 O.2 1 UNCH -0.5700
6 N1 -0.1199 5.8619 4.5531 N.3 1 UNCH -0.3680
7 N2 0.7003 4.7711 4.5146 N.2 1 UNCH -0.5120
8 N3 -1.5451 4.7389 5.9841 N.3 1 UNCH -0.8000
9 C1 -1.2583 5.8768 5.3094 C.2 1 UNCH 0.5000
10 C2 1.7466 4.8083 3.7349 C.2 1 UNCH 0.3890
11 C3 2.6269 3.5548 3.7437 C.2 1 UNCH 0.7200
12 C4 2.1707 5.9164 2.8056 C.3 1 UNCH 0.0610
13 C5 1.4861 5.7544 1.4544 C.3 1 UNCH 0.0610
14 C6 1.7897 6.9168 0.5535 C.2 1 UNCH 0.6590
15 H1 0.1028 6.7195 4.0564 H 1 UNCH 0.3700
16 H2 -1.0858 3.8936 5.6759 H 1 UNCH 0.3700
17 H3 -2.4423 4.6590 6.4445 H 1 UNCH 0.3700
18 H4 1.5944 3.1723 5.3005 H 1 UNCH 0.5000
19 H5 1.9469 6.8884 3.2561 H 1 UNCH 0.0000
20 H6 3.2602 5.8935 2.6840 H 1 UNCH 0.0000
21 H7 0.3991 5.6930 1.5773 H 1 UNCH 0.0000
22 H8 1.8325 4.8341 0.9708 H 1 UNCH 0.0000
23 H9 1.6061 7.5221 -1.1903 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
@MOLECULE
CILWUP11
9 9 1 0 0
SMALL
USER_CHARGES
@ATOM
1 N1 -8.7202 -4.0667 12.6176 N.2 1 CILW -0.3100
2 N2 -7.5674 -4.6271 12.8888 N.2 1 CILW 0.0000
3 N3 -7.2435 -4.9957 14.1037 N.2 1 CILW -0.3100
4 C2 -9.3439 -4.2161 14.9111 C.2 1 CILW -0.1500
5 C3 -9.5981 -3.8637 13.6173 C.2 1 CILW 0.1600
6 C1 -8.1218 -4.7925 15.1030 C.2 1 CILW 0.1600
7 H1 -7.7901 -5.1207 16.0815 H 1 CILW 0.1500
8 H2 -10.0479 -4.0532 15.7125 H 1 CILW 0.1500
9 H3 -10.5310 -3.3963 13.3232 H 1 CILW 0.1500
@BOND
1 1 5 1
2 1 2 2
3 2 3 1
4 3 6 2
5 4 8 1
6 4 6 1
7 4 5 2
8 5 9 1
9 6 7 1
@SUBSTRUCTURE
1 CILW 1
@COMMENT
COMMENT 1,2,3-TRIAZINE (AT 100 DEG.K)
@MOLECULE
CIMRUL10
29 30 1 0 0
SMALL
USER_CHARGES
@ATOM
1 CL1 -13.4439 -3.2781 15.6139 CL 1 UNCH -0.2273
2 O1 -9.7454 -6.1653 12.5666 O.2 1 UNCH -0.5700
3 O2 -11.7443 -2.8873 12.5236 O.2 1 UNCH -0.5700
4 O3 -10.1649 -2.3545 14.1148 O.3 1 UNCH -0.4300
5 N1 -9.9574 -5.1189 14.6022 N.3 1 UNCH -0.5790
6 C1 -11.2229 -4.4674 14.2672 C.3 1 UNCH 0.1490
7 C2 -12.3496 -4.5923 15.2819 C.3 1 UNCH 0.1273
8 C3 -12.4479 -5.3313 13.9913 C.3 1 UNCH -0.2000
9 C4 -9.2784 -5.8678 13.6594 C.2 1 UNCH 0.5438
10 C5 -7.8943 -6.2799 14.0221 C.2 1 UNCH 0.0862
11 C6 -6.9765 -6.5066 12.9887 C.2 1 UNCH -0.1500
12 C7 -5.6676 -6.8909 13.2841 C.2 1 UNCH -0.1500
13 C8 -5.2735 -7.0590 14.6109 C.2 1 UNCH -0.1500
14 C9 -6.1875 -6.8513 15.6441 C.2 1 UNCH -0.1500
15 C10 -7.4985 -6.4657 15.3536 C.2 1 UNCH -0.1500
16 C11 -11.0897 -3.1636 13.5191 C.2 1 UNCH 0.7200
17 C12 -10.0070 -1.0968 13.4589 C.3 1 UNCH 0.2800
18 H1 -12.3206 -6.4072 14.0016 H 1 UNCH 0.1000
19 H2 -13.1519 -4.9893 13.2404 H 1 UNCH 0.1000
20 H3 -12.1768 -5.1685 16.1818 H 1 UNCH 0.1000
21 H4 -9.4020 -4.6495 15.3094 H 1 UNCH 0.3700
22 H5 -7.2795 -6.3829 11.9504 H 1 UNCH 0.1500
23 H6 -4.9581 -7.0631 12.4782 H 1 UNCH 0.1500
24 H7 -4.2545 -7.3629 14.8391 H 1 UNCH 0.1500
25 H8 -5.8793 -7.0010 16.6763 H 1 UNCH 0.1500
26 H9 -8.1997 -6.3441 16.1739 H 1 UNCH 0.1500
27 H10 -10.9461 -0.5347 13.4748 H 1 UNCH 0.0000
28 H11 -9.2522 -0.5232 14.0040 H 1 UNCH 0.0000
29 H12 -9.6568 -1.2404 12.4319 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
@MOLECULE
CINVIE
32 33 1 0 0
SMALL
USER_CHARGES
@ATOM
1 O1 -10.2280 -6.5915 15.6371 O.2 1 UNCH -0.5700
2 O2 -9.5030 -7.0411 13.0602 O.3 1 UNCH -0.6800
3 O3 -11.8159 -4.7066 13.1233 O.3 1 UNCH -0.5200
4 O4 -11.1636 -5.1288 11.0667 O.2 1 UNCH -0.5200
5 O5 -9.9449 -2.2226 11.1893 O.3 1 UNCH -0.5200
6 O6 -11.0002 -1.5051 12.9793 O.2 1 UNCH -0.5200
7 O7 -11.3130 -3.2774 17.1165 O.3 1 UNCH -0.5200
8 O8 -9.6011 -4.5305 17.7086 O.2 1 UNCH -0.5200
9 N1 -10.9527 -4.8530 12.2508 N.2 1 UNCH 0.7998
10 N2 -10.1787 -2.2285 12.4048 N.2 1 UNCH 0.7998
11 N3 -10.3523 -4.0163 16.8722 N.2 1 UNCH 0.8356
12 C1 -9.8517 -5.6073 15.0058 C.2 1 UNCH 0.4946
13 C2 -9.1520 -5.7826 13.6462 C.3 1 UNCH 0.3410
14 C3 -9.5064 -4.6417 12.6683 C.3 1 UNCH 0.2402
15 C4 -9.3255 -3.2154 13.2675 C.3 1 UNCH 0.4734
16 C5 -9.7764 -3.1393 14.7301 C.2 1 UNCH -0.2882
17 C6 -10.0112 -4.2227 15.4906 C.2 1 UNCH 0.2188
18 C7 -7.8631 -2.7356 13.0740 C.3 1 UNCH -0.1950
19 C8 -7.4291 -1.3511 13.5217 C.3 1 UNCH -0.2000
20 C9 -6.8548 -2.5602 14.1958 C.3 1 UNCH -0.2000
21 C10 -7.6456 -5.8907 13.9144 C.3 1 UNCH 0.0000
22 H2 -9.6480 -7.6805 13.7918 H 1 UNCH 0.4000
23 H3 -8.9349 -4.7614 11.7372 H 1 UNCH 0.0000
24 H5 -9.8911 -2.1430 15.1622 H 1 UNCH 0.1500
25 H7 -7.4695 -3.0352 12.1024 H 1 UNCH 0.1000
26 H81 -8.1049 -0.7233 14.0935 H 1 UNCH 0.1000
27 H82 -6.7816 -0.7828 12.8593 H 1 UNCH 0.1000
28 H91 -5.8150 -2.7999 13.9885 H 1 UNCH 0.1000
29 H92 -7.1242 -2.7182 15.2339 H 1 UNCH 0.1000
30 H101 -7.4065 -6.8501 14.3907 H 1 UNCH 0.0000
31 H102 -7.2749 -5.1110 14.5812 H 1 UNCH 0.0000
32 H103 -7.0765 -5.8612 12.9787 H 1 UNCH 0.0000
@BOND
1 1 12 2
2 2 13 1
3 2 22 1
4 3 9 1
5 4 9 2
6 5 10 1
7 6 10 2
8 7 11 1
9 8 11 2
10 9 14 1
11 10 15 1
12 11 17 1
13 12 13 1
14 12 17 1
15 13 14 1
16 13 21 1
17 14 15 1
18 14 23 1
19 15 16 1
20 15 18 1
21 16 17 2
22 16 24 1
23 18 19 1
24 18 20 1
25 18 25 1
26 19 20 1
27 19 26 1
28 19 27 1
29 20 28 1
30 20 29 1
31 21 30 1
32 21 31 1
33 21 32 1
@SUBSTRUCTURE
1 UNCH 1
@COMMENT
COMMENT 4-CYCLOPROPYL-2-HYDROXY-2-METHYL-3,4,6-TRINITRO-CYCLOHEX-5-
@MOLECULE
CIPVOM
26 27 1 0 0
SMALL
USER_CHARGES
@ATOM
1 N11 -9.0801 -5.1422 14.1026 N.2 1 CIPV -0.1260
2 N21 -8.7295 -6.3096 14.4885 N.2 1 CIPV -0.0620
3 N31 -7.9438 -6.1873 15.6475 N.3 1 CIPV -0.3781
4 N41 -7.7532 -4.8728 15.8246 N.3 1 CIPV 0.7096
5 N51 -7.0931 -4.1209 16.6916 N.2 1 CIPV -0.7068
6 C61 -7.4174 -2.8779 16.2752 C.2 1 CIPV 0.1078
7 C71 -8.2969 -2.8941 15.1326 C.2 1 CIPV -0.0860
8 C711 -8.4725 -4.2347 14.8979 C.2 1 CIPV -0.0256
9 C311 -6.8863 -7.1483 15.8186 C.3 1 CIPV 0.3001
10 C611 -6.8772 -1.6902 16.9870 C.3 1 CIPV 0.1810
11 O721 -8.6345 -0.6122 14.7037 O.2 1 CIPV -0.5700
12 C731 -8.8596 -1.7795 14.4084 C.2 1 CIPV 0.8060
13 O741 -9.6564 -2.1682 13.3732 O.3 1 CIPV -0.4300
14 C751 -10.2359 -1.0900 12.6304 C.3 1 CIPV 0.2800
15 C761 -11.0880 -1.6823 11.5250 C.3 1 CIPV 0.0000
16 H311 -6.1177 -6.9909 15.0562 H 1 CIPV 0.0000
17 H321 -7.3005 -8.1561 15.7242 H 1 CIPV 0.0000
18 H331 -6.4506 -7.0354 16.8154 H 1 CIPV 0.0000
19 H611 -6.2840 -1.0736 16.3045 H 1 CIPV 0.0000
20 H621 -7.6937 -1.0817 17.3881 H 1 CIPV 0.0000
21 H631 -6.2330 -1.9823 17.8229 H 1 CIPV 0.0000
22 H751 -10.8603 -0.4787 13.2915 H 1 CIPV 0.0000
23 H752 -9.4426 -0.4721 12.1952 H 1 CIPV 0.0000
24 H761 -11.8733 -2.3204 11.9436 H 1 CIPV 0.0000
25 H762 -11.5542 -0.8944 10.9269 H 1 CIPV 0.0000
26 H763 -10.4816 -2.3139 10.8674 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
@MOLECULE
CIPYAB10
18 18 1 0 0
SMALL
USER_CHARGES
@ATOM
1 C1 -9.2079 -4.7721 14.2088 C.2 1 CHGB 0.0000
2 C2 -7.9411 -4.2519 14.4947 C.2 1 CHGB 0.0000
3 C3 -9.0326 -3.3905 14.3408 C.2 1 CHGB 0.0000
4 C4 -9.9945 -5.8094 13.9809 C.2 1 CHGB 0.1300
5 C5 -6.6548 -4.4381 14.7346 C.2 1 CHGB 0.1300
6 C6 -9.5323 -2.1670 14.3289 C.2 1 CHGB 0.1300
7 C7 -11.3775 -5.6241 13.7220 C.1 1 CHGB 0.4921
8 C8 -9.4712 -7.1286 13.9907 C.1 1 CHGB 0.4921
9 C9 -6.1050 -5.7463 14.7504 C.1 1 CHGB 0.4921
10 C10 -5.7988 -3.3333 14.9809 C.1 1 CHGB 0.4921
11 C11 -8.6991 -1.0441 14.5720 C.1 1 CHGB 0.4921
12 C12 -10.9116 -1.9526 14.0727 C.1 1 CHGB 0.4921
13 N1 -12.5051 -5.4598 13.5117 N.1 1 CHGB -0.5571
14 N2 -9.0322 -8.2009 14.0014 N.1 1 CHGB -0.5571
15 N3 -5.6678 -6.8194 14.7606 N.1 1 CHGB -0.5571
16 N4 -5.1099 -2.4231 15.1806 N.1 1 CHGB -0.5571
17 N5 -8.0086 -0.1353 14.7720 N.1 1 CHGB -0.5571
18 N6 -12.0395 -1.7905 13.8623 N.1 1 CHGB -0.5571
@BOND
1 1 2 1
2 1 3 1
3 1 4 2
4 2 3 1
5 2 5 2
6 3 6 2
7 4 7 1
8 4 8 1
9 5 9 1
10 5 10 1
11 6 11 1
12 6 12 1
13 7 13 3
14 8 14 3
15 9 15 3
16 10 16 3
17 11 17 3
18 12 18 3
@SUBSTRUCTURE
1 CHGB 1
@COMMENT
COMMENT TETRAMETHYLAMMONIUM HEXACYANOTRIMETHYLENECYCLOPROPANIDE (TR
@MOLECULE
CISMOG
14 16 1 0 0
SMALL
USER_CHARGES
@ATOM
1 S1 -11.8195 -5.9166 13.6410 S.3 1 UNCH 0.4414
2 N1 -10.3015 -6.5187 14.0102 N.2 1 UNCH -0.5095
3 N2 -11.5248 -4.2682 13.7127 N.2 1 UNCH -0.5095
4 C1 -9.5850 -5.4174 14.1845 C.2 1 UNCH 0.2888
5 C2 -10.2243 -4.1149 14.0290 C.2 1 UNCH 0.2888
6 C3 -9.5668 -2.8648 14.1890 C.2 1 UNCH -0.1500
7 H1 -10.1129 -1.9359 14.0562 H 1 UNCH 0.1500
8 C1B -8.1829 -5.4174 14.5256 C.2 1 UNCH 0.2888
9 C3B -8.2011 -2.8648 14.5212 C.2 1 UNCH -0.1500
10 N1B -7.4664 -6.5187 14.6998 N.2 1 UNCH -0.5095
11 C2B -7.5436 -4.1149 14.6811 C.2 1 UNCH 0.2888
12 H1B -7.6550 -1.9359 14.6541 H 1 UNCH 0.1500
13 S1B -5.9484 -5.9166 15.0691 S.3 1 UNCH 0.4414
14 N2B -6.2432 -4.2682 14.9974 N.2 1 UNCH -0.5095
@BOND
1 1 2 1
2 1 3 1
3 2 4 2
4 3 5 2
5 4 5 1
6 4 8 1
7 5 6 1
8 6 7 1
9 6 9 2
10 8 10 2
11 8 11 1
12 9 11 1
13 9 12 1
14 10 13 1
15 11 14 2
16 13 14 1
@SUBSTRUCTURE
1 UNCH 1
@COMMENT
COMMENT BENZO(1,2-C.3,4-C')-BIS(1,2,5)THIADIAZOLE
@MOLECULE
CISPOJ
24 26 1 0 0
SMALL
USER_CHARGES
@ATOM
1 C1 -8.7944 -3.2646 14.0049 C.2 1 CISP -0.1500
2 C2 -8.9611 -4.6413 14.2615 C.2 1 CISP -0.1516
3 C3 -8.3474 -5.6261 13.4809 C.2 1 CISP 0.0000
4 C4 -7.5353 -5.2114 12.4026 C.2 1 CISP 0.1330
5 C5 -7.3433 -3.8497 12.1202 C.2 1 CISP -0.1500
6 C6 -7.9750 -2.8937 12.9218 C.2 1 CISP 0.1330
7 C7 -8.7596 -6.8436 14.0711 C.2 1 CISP 0.1388
8 C8 -10.4757 -4.8461 16.2471 C.2 1 CISP 0.1105
9 N1 -10.7343 -3.5916 16.5349 N.2 1 CISP -0.3381
10 N2 -11.5707 -3.6376 17.6289 N.2 1 CISP 0.0000
11 N3 -11.8135 -4.8919 17.9953 N.2 1 CISP -0.4180
12 N4 -11.1266 -5.6495 17.1281 N.3 1 CISP 0.2996
13 N5 -9.6822 -5.3231 15.2287 N.3 1 CISP 0.6456
14 N6 -9.5596 -6.6687 15.1242 N.2 1 CISP -0.7068
15 N7 -6.8766 -6.2206 11.5801 N.2 1 CISP 0.9070
16 N8 -7.7807 -1.4648 12.6259 N.2 1 CISP 0.9070
17 O1 -7.4040 -7.3371 11.5005 O.3 1 CISP -0.5200
18 O2 -5.8307 -5.8878 11.0085 O.2 1 CISP -0.5200
19 O3 -7.1802 -1.1749 11.5826 O.3 1 CISP -0.5200
20 O4 -8.2290 -0.6437 13.4358 O.2 1 CISP -0.5200
21 H1 -9.2862 -2.5191 14.6289 H 1 CISP 0.1500
22 H5 -6.7101 -3.5479 11.2860 H 1 CISP 0.1500
23 H7 -8.5085 -7.8568 13.7756 H 1 CISP 0.1500
24 H4 -11.1426 -6.6613 17.1878 H 1 CISP 0.2700
@BOND
1 1 2 2
2 1 6 1
3 1 21 1
4 2 3 1
5 2 13 1
6 3 4 2
7 3 7 1
8 4 5 1
9 4 15 1
10 5 6 2
11 5 22 1
12 6 16 1
13 7 14 2
14 7 23 1
15 8 9 2
16 8 12 am
17 8 13 am
18 9 10 1
19 10 11 2
20 11 12 1
21 12 24 1
22 13 14 1
23 15 17 1
24 15 18 2
25 16 19 1
26 16 20 2
@SUBSTRUCTURE
1 CISP 1
@COMMENT
COMMENT 4,6-DINITRO-1-(5-TETRAZOLYL)-1H-INDAZOLE TRIHYDRATE
@MOLECULE
CITDIS
18 18 1 0 0
SMALL
USER_CHARGES
@ATOM
1 C1 -9.0591 -4.5119 14.3631 C.2 1 UNCH 0.0825
2 C2 -7.7366 -4.0472 14.3008 C.2 1 UNCH 0.1770
3 CL2 -7.1760 -2.9049 15.4779 CL 1 UNCH -0.1770
4 C3 -6.8938 -4.5295 13.2909 C.2 1 UNCH 0.1770
5 CL3 -5.2517 -4.0145 13.1266 CL 1 UNCH -0.1770
6 C4 -7.3676 -5.4714 12.3691 C.2 1 UNCH -0.1500
7 H4 -6.7149 -5.8465 11.5831 H 1 UNCH 0.1500
8 C5 -8.6797 -5.9437 12.4533 C.2 1 UNCH -0.1500
9 H5 -9.0329 -6.6812 11.7359 H 1 UNCH 0.1500
10 C6 -9.5258 -5.4691 13.4544 C.2 1 UNCH 0.1770
11 CL6 -11.1313 -6.0931 13.5469 CL 1 UNCH -0.1770
12 O1 -9.9123 -4.0498 15.3736 O.3 1 UNCH -0.2325
13 C7 -10.6245 -2.9285 14.9658 C.2 1 UNCH 0.6590
14 O7 -10.5518 -2.3783 13.8750 O.2 1 UNCH -0.5700
15 C8 -11.5151 -2.4824 16.0859 C.3 1 UNCH 0.0610
16 H81 -10.9104 -2.2167 16.9565 H 1 UNCH 0.0000
17 H82 -12.0787 -1.5998 15.7703 H 1 UNCH 0.0000
18 H83 -12.2228 -3.2769 16.3352 H 1 UNCH 0.0000
@BOND
1 1 2 2
2 1 10 1
3 1 12 1
4 2 3 1
5 2 4 1
6 4 5 1
7 4 6 2
8 6 7 1
9 6 8 1
10 8 9 1
11 8 10 2
12 10 11 1
13 12 13 1
14 13 14 2
15 13 15 1
16 15 16 1
17 15 17 1
18 15 18 1
@SUBSTRUCTURE
1 UNCH 1
@COMMENT
COMMENT 2,3,6-TRICHLOROPHENYL ACETATE
@MOLECULE
CITNOI10
28 28 1 0 0
SMALL
USER_CHARGES
@ATOM
1 S1 -8.2664 -2.2342 13.2171 S.3 1 CITK -0.3710
2 O1 -5.8086 -1.8717 14.0312 O.2 1 CITK -0.5700
3 O2 -7.8200 -5.1637 15.8576 O.2 1 CITK -0.5700
4 N1 -7.4655 -5.1229 13.5956 N.3 1 CITK -0.7301
5 C1 -8.8481 -1.5703 15.8351 C.3 1 CITK 0.0000
6 C2 -8.6036 -0.9585 14.4662 C.3 1 CITK 0.2300
7 C3 -6.6515 -2.7192 13.7534 C.2 1 CITK 0.6500
8 C4 -6.3324 -4.2161 13.7122 C.3 1 CITK 0.3611
9 C5 -8.1623 -5.4942 14.7283 C.2 1 CITK 0.5438
10 C6 -9.4112 -6.2749 14.5123 C.2 1 CITK 0.0862
11 C7 -9.5903 -7.0924 13.3886 C.2 1 CITK -0.1500
12 C8 -10.7809 -7.8051 13.2271 C.2 1 CITK -0.1500
13 C9 -11.7894 -7.7096 14.1861 C.2 1 CITK -0.1500
14 C10 -11.6092 -6.9090 15.3134 C.2 1 CITK -0.1500
15 C11 -10.4209 -6.1959 15.4795 C.2 1 CITK -0.1500
16 H1 -7.9600 -5.1329 12.7126 H 1 CITK 0.3700
17 H2 -9.6826 -2.2795 15.8151 H 1 CITK 0.0000
18 H3 -7.9611 -2.0876 16.2147 H 1 CITK 0.0000
19 H4 -9.1007 -0.7830 16.5532 H 1 CITK 0.0000
20 H5 -7.7825 -0.2359 14.5049 H 1 CITK 0.0000
21 H6 -9.4991 -0.4140 14.1498 H 1 CITK 0.0000
22 H7 -5.7637 -4.4655 14.6143 H 1 CITK 0.0000
23 H8 -5.7003 -4.3935 12.8361 H 1 CITK 0.0000
24 H9 -8.8063 -7.2072 12.6459 H 1 CITK 0.1500
25 H10 -10.9196 -8.4433 12.3576 H 1 CITK 0.1500
26 H11 -12.7142 -8.2678 14.0598 H 1 CITK 0.1500
27 H12 -12.3915 -6.8422 16.0655 H 1 CITK 0.1500
28 H13 -10.2840 -5.5765 16.3638 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*
@MOLECULE
CITPEA10
31 31 1 0 0
SMALL
USER_CHARGES
@ATOM
1 S1 -10.2448 -4.4527 12.0903 S.3 1 UNCH -0.3710
2 S2 -8.9033 -7.0775 11.3503 S.2 1 UNCH -0.3800
3 O1 -6.9226 -5.5294 14.9088 O.2 1 UNCH -0.5700
4 N1 -9.1866 -5.2068 14.8579 N.3 1 UNCH -0.7301
5 C1 -7.7434 -3.2566 11.9057 C.3 1 UNCH 0.0000
6 C2 -8.9611 -3.6439 11.0863 C.3 1 UNCH 0.2300
7 C3 -9.4614 -5.9907 12.5090 C.2 1 UNCH 0.4600
8 C4 -9.4588 -6.3646 14.0077 C.3 1 UNCH 0.3611
9 C5 -10.7952 -6.9924 14.4033 C.3 1 UNCH 0.0000
10 C6 -7.9008 -4.8520 15.2023 C.2 1 UNCH 0.5438
11 C7 -7.7330 -3.5890 15.9745 C.2 1 UNCH 0.0862
12 C8 -8.6287 -2.5164 15.8709 C.2 1 UNCH -0.1500
13 C9 -8.4159 -1.3535 16.6164 C.2 1 UNCH -0.1500
14 C10 -7.3094 -1.2538 17.4593 C.2 1 UNCH -0.1500
15 C11 -6.4066 -2.3115 17.5544 C.2 1 UNCH -0.1500
16 C12 -6.6145 -3.4743 16.8107 C.2 1 UNCH -0.1500
17 H1 -9.9556 -4.5824 15.0552 H 1 UNCH 0.3700
18 H2 -8.0120 -2.5938 12.7342 H 1 UNCH 0.0000
19 H3 -7.2267 -4.1327 12.3083 H 1 UNCH 0.0000
20 H4 -7.0283 -2.7190 11.2740 H 1 UNCH 0.0000
21 H5 -8.6745 -4.2736 10.2394 H 1 UNCH 0.0000
22 H6 -9.4072 -2.7366 10.6654 H 1 UNCH 0.0000
23 H7 -8.6681 -7.1044 14.1849 H 1 UNCH 0.0000
24 H8 -11.0155 -7.8753 13.7944 H 1 UNCH 0.0000
25 H9 -11.6250 -6.2877 14.2793 H 1 UNCH 0.0000
26 H10 -10.7802 -7.2998 15.4547 H 1 UNCH 0.0000
27 H11 -9.4785 -2.5483 15.1968 H 1 UNCH 0.1500
28 H12 -9.1087 -0.5193 16.5329 H 1 UNCH 0.1500
29 H13 -7.1449 -0.3468 18.0363 H 1 UNCH 0.1500
30 H14 -5.5384 -2.2313 18.2040 H 1 UNCH 0.1500
31 H15 -5.9024 -4.2942 16.8859 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*
@MOLECULE
CITSED10
9 8 1 0 0
SMALL
USER_CHARGES
@ATOM
1 N12 -8.5812 -5.3902 15.2107 N.3 1 CITS -0.7544
2 C32 -9.1947 -4.9659 14.1285 C.2 1 CITS 0.5588
3 N22 -9.2732 -3.7019 13.7582 N.2 1 CITS -0.5374
4 O52 -8.6560 -2.7703 14.5864 O.3 1 CITS -0.1670
5 H52 -8.8162 -1.9036 14.1591 H 1 CITS 0.4000
6 H22 -9.7550 -3.3958 12.9135 H 1 CITS 0.4500
7 H32 -9.6703 -5.7029 13.4938 H 1 CITS 0.1500
8 H112 -8.1274 -4.7208 15.8227 H 1 CITS 0.4500
9 H122 -8.5464 -6.3735 15.4559 H 1 CITS 0.4500
@BOND
1 1 9 1
2 1 8 1
3 1 2 am
4 2 7 1
5 2 3 2
6 3 6 1
7 3 4 1
8 4 5 1
@SUBSTRUCTURE
1 CITS 1
@COMMENT
COMMENT N-1--HYDROXYFORMAMIDINIUM HYDROGEN OXALATE (AT 105 DEG.K) N
@MOLECULE
CIVCEP02
36 39 1 0 0
SMALL
USER_CHARGES
@ATOM
1 O1 -9.7019 -3.4307 11.7838 O.2 1 UNCH -0.5700
2 O2 -6.1600 -4.6461 13.2663 O.3 1 UNCH -0.2960
3 N1 -8.8326 -5.2705 12.8144 N.3 1 UNCH -0.4201
4 C1 -9.6572 -4.1682 12.7724 C.2 1 UNCH 0.6900
5 C2 -7.9180 -5.4953 11.7013 C.3 1 UNCH 0.3951
6 C3 -6.5496 -4.9085 11.9116 C.3 1 UNCH -0.0470
7 C4 -6.3202 -3.5029 12.4121 C.3 1 UNCH -0.0520
8 H1 -7.8114 -6.5740 11.5363 H 1 UNCH 0.0000
9 H2 -8.3375 -5.0834 10.7766 H 1 UNCH 0.0000
10 H3 -5.8127 -5.3337 11.2421 H 1 UNCH 0.1000
11 H4 -5.4210 -2.9863 12.0994 H 1 UNCH 0.1000
12 H5 -7.1621 -2.8485 12.5976 H 1 UNCH 0.1000
13 N1A -10.4465 -3.9512 13.8810 N.3 1 UNCH -0.4201
14 C1B -8.8136 -6.1684 13.8595 C.2 1 UNCH 0.6900
15 C1A -10.4869 -4.8000 14.9648 C.2 1 UNCH 0.6900
16 C2A -11.2708 -2.7488 13.9103 C.3 1 UNCH 0.3951
17 O1B -8.1201 -7.1890 13.8319 O.2 1 UNCH -0.5700
18 N1B -9.6324 -5.8804 14.9289 N.3 1 UNCH -0.4201
19 O1A -11.2651 -4.6131 15.9044 O.2 1 UNCH -0.5700
20 C3A -10.5557 -1.5348 14.4354 C.3 1 UNCH -0.0470
21 H1A -11.6249 -2.5313 12.8958 H 1 UNCH 0.0000
22 H2A -12.1666 -2.9180 14.5183 H 1 UNCH 0.0000
23 C2B -9.5849 -6.7554 16.0943 C.3 1 UNCH 0.3951
24 O2A -9.1228 -1.5580 14.3888 O.3 1 UNCH -0.2960
25 C4A -9.7219 -1.5456 15.6939 C.3 1 UNCH -0.0520
26 H3A -11.0599 -0.6142 14.1704 H 1 UNCH 0.1000
27 C3B -8.6295 -6.2955 17.1605 C.3 1 UNCH -0.0470
28 H1B -10.5873 -6.8243 16.5328 H 1 UNCH 0.0000
29 H2B -9.3109 -7.7729 15.7936 H 1 UNCH 0.0000
30 H4A -9.6449 -0.6298 16.2672 H 1 UNCH 0.1000
31 H5A -9.6508 -2.4459 16.2903 H 1 UNCH 0.1000
32 O2B -8.2661 -4.9086 17.1483 O.3 1 UNCH -0.2960
33 C4B -7.2172 -5.8488 16.8690 C.3 1 UNCH -0.0520
34 H3B -8.8250 -6.7633 18.1170 H 1 UNCH 0.1000
35 H4B -6.4640 -5.9945 17.6337 H 1 UNCH 0.1000
36 H5B -6.8325 -5.8900 15.8583 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 (
@ |
