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pymol-open-source/test/dat/small03.mol2
wdelano 82b607c109 *** empty log message ***
2004-10-05 02:14:52 +00:00

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@<TRIPOS>MOLECULE
AGLYSL01
10 9 1 0 0
SMALL
USER_CHARGES
@<TRIPOS>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
@<TRIPOS>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
@<TRIPOS>SUBSTRUCTURE
1 AGLY 1
@<TRIPOS>COMMENT
COMMENT AMMONIUM GLYCINIUM SULFATE (NEUTRON STUDY) PEPSEQ A=1 GLY
@<TRIPOS>MOLECULE
AMHTAR01
15 14 1 0 0
SMALL
USER_CHARGES
@<TRIPOS>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 4.9060 1.5362 H 1 CHGB 0.0000
12 H2 3.6146 3.3340 3.4620 H 1 CHGB 0.0000
13 H3 2.4715 6.3966 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
@<TRIPOS>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
@<TRIPOS>SUBSTRUCTURE
1 CHGB 1
@<TRIPOS>COMMENT
COMMENT AMMONIUM HYDROGEN D-TARTRATE (REDETERMINATION OF VAN BOMMEL
@<TRIPOS>MOLECULE
AMPTRB10
25 26 1 0 0
SMALL
USER_CHARGES
@<TRIPOS>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 -4.7460 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 -6.8787 -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 -7.0594 -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 -2.4197 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
@<TRIPOS>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
@<TRIPOS>SUBSTRUCTURE
1 AMPT 1
@<TRIPOS>COMMENT
COMMENT 2,4-DIAMINO-6,7-DIMETHYLPTERIDINE HYDROCHLORIDE MONOHYDRATE
@<TRIPOS>MOLECULE
ARGIND11
26 25 1 0 0
SMALL
USER_CHARGES
@<TRIPOS>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 -7.3587 -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 -10.0474 -2.8208 16.1127 O.3 1 ARGI -0.9000
@<TRIPOS>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
@<TRIPOS>SUBSTRUCTURE
1 ARGI 1
@<TRIPOS>COMMENT
COMMENT L-ARGININE DIHYDRATE (NEUTRON STUDY) PEPSEQ A=1 ARG
@<TRIPOS>MOLECULE
BAOXLM01
6 5 1 0 0
SMALL
USER_CHARGES
@<TRIPOS>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 -3.4541 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
@<TRIPOS>BOND
1 1 3 2
2 2 3 1
3 3 4 1
4 4 5 2
5 4 6 1
@<TRIPOS>SUBSTRUCTURE
1 CHGB 1
@<TRIPOS>COMMENT
COMMENT BARIUM OXALATE MONOHYDRATE
@<TRIPOS>MOLECULE
BBSPRT10
24 25 1 0 0
SMALL
USER_CHARGES
@<TRIPOS>ATOM
1 BR1 -11.7206 -8.1007 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 -6.0663 -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 -8.3961 -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 -9.2007 -1.8904 14.6120 H 1 BBSP 0.0000
19 H31 -7.0365 -0.9493 12.5974 H 1 BBSP 0.0000
20 H32 -8.3230 0.0106 13.3475 H 1 BBSP 0.0000
21 H5 -7.1391 -6.0958 14.8821 H 1 BBSP 0.1500
22 H6 -8.8222 -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
@<TRIPOS>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
@<TRIPOS>SUBSTRUCTURE
1 BBSP 1
@<TRIPOS>COMMENT
COMMENT (S)-ALPHA-(P-BROMOBENZENESULFONAMIDO)-BETA-PROPIOTHIOLACTON
@<TRIPOS>MOLECULE
BEVJER10
24 24 1 0 0
SMALL
USER_CHARGES
@<TRIPOS>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 -5.1967 -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
@<TRIPOS>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
@<TRIPOS>SUBSTRUCTURE
1 CHGB 1
@<TRIPOS>COMMENT
COMMENT BIS(DIMETHYLAMMONIUM) (3,4-BIS(DICYANOMETHYLENE)-1-CYCLOBUT
@<TRIPOS>MOLECULE
BEWCUB
59 61 1 0 0
SMALL
USER_CHARGES
@<TRIPOS>ATOM
1 N1 -9.4600 -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 -5.5543 -6.3432 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 11.0618 C.2 1 BEWC 0.6590
21 O21 -14.0264 -7.0600 10.5278 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 -3.2327 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 -6.8457 1.6714 15.4843 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 3.5765 14.7045 O.3 1 BEWC -0.5200
36 O36 -7.9487 3.6524 14.9858 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 -10.5570 -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 -13.2756 -4.6003 11.0198 H 1 BEWC 0.0000
51 H15 -11.8704 -8.8137 11.9242 H 1 BEWC 0.0000
52 H16 -12.5438 -9.1308 10.3122 H 1 BEWC 0.0000
53 H17 -11.1057 -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
@<TRIPOS>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
@<TRIPOS>SUBSTRUCTURE
1 BEWC 1
@<TRIPOS>COMMENT
COMMENT 18-ACETATO-ASPARENOMYCIN A P-NITROBENZYL ESTER
@<TRIPOS>MOLECULE
BEWKUJ04
28 29 1 0 0
SMALL
USER_CHARGES
@<TRIPOS>ATOM
1 S1 -10.6591 -4.9168 12.3108 S.3 1 BEWK 0.8491
2 O1 -11.3221 -6.1340 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 -4.2835 10.7924 N.2 1 BEWK -0.1790
7 C1 -11.6515 -4.3687 13.7041 C.2 1 BEWK -0.0090
8 C2 -12.3132 -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 11.3599 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 -12.2428 -6.3719 14.2519 H 1 BEWK 0.1500
19 H2 -13.6309 -5.6238 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 17.6254 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 -3.5467 9.0007 H 1 BEWK 0.1500
26 H9 -5.2670 -4.3552 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
@<TRIPOS>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
@<TRIPOS>SUBSTRUCTURE
1 BEWK 1
@<TRIPOS>COMMENT
COMMENT 4-AMINO-N-2-PYRIDINYLBENZENESULFONAMIDE (ANTIBACTERIAL DRUG
@<TRIPOS>MOLECULE
BIHKEI01
21 22 1 0 0
SMALL
USER_CHARGES
@<TRIPOS>ATOM
1 O1 -10.7716 -2.9955 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 15.4894 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
@<TRIPOS>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
@<TRIPOS>SUBSTRUCTURE
1 BIHK 1
@<TRIPOS>COMMENT
COMMENT PYRIDOXAL
@<TRIPOS>MOLECULE
BIPDEJ02
23 24 1 0 0
SMALL
USER_CHARGES
@<TRIPOS>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 15.9894 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 -6.6418 15.0485 F 1 UNCH -0.1495
9 C4 -9.6989 -5.2702 14.2769 C.2 1 UNCH -0.0410
10 C5 -7.8759 -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 -0.6493 13.9298 H 1 UNCH 0.0000
22 H81 -10.2529 -2.1293 12.0807 H 1 UNCH 0.0000
23 H82 -8.5927 -1.6065 11.7141 H 1 UNCH 0.0000
@<TRIPOS>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
@<TRIPOS>SUBSTRUCTURE
1 UNCH 1
@<TRIPOS>COMMENT
COMMENT 5-FLUORO-1-(TETRAHYDRO-2-FURYL)-URACIL (BETA FORM) TEGAFUR
@<TRIPOS>MOLECULE
BIPJUF10
19 19 1 0 0
SMALL
USER_CHARGES
@<TRIPOS>ATOM
1 C1 -8.5426 -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 13.4033 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
@<TRIPOS>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
@<TRIPOS>SUBSTRUCTURE
1 UNCH 1
@<TRIPOS>COMMENT
COMMENT 2,4-DINITROBENZOIC ACID
@<TRIPOS>MOLECULE
BIPYCL01
22 23 1 0 0
SMALL
USER_CHARGES
@<TRIPOS>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 -11.4103 -3.2695 11.9420 C.2 1 BIPY -0.1500
12 C10 -10.4966 -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 -5.4795 17.9837 H 1 BIPY 0.1500
18 H6 -8.9750 -5.4236 12.3206 H 1 BIPY 0.4570
19 H7 -10.4699 -2.6127 15.1227 H 1 BIPY 0.1500
20 H8 -12.1053 -1.8834 13.4327 H 1 BIPY 0.1500
21 H9 -12.1231 -2.9378 11.1868 H 1 BIPY 0.1500
22 H10 -10.4512 -4.7658 10.6875 H 1 BIPY 0.1500
@<TRIPOS>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
@<TRIPOS>SUBSTRUCTURE
1 BIPY 1
@<TRIPOS>COMMENT
COMMENT 2,2'-BIPYRIDINIUM DICHLORIDE
@<TRIPOS>MOLECULE
BITNAT10
27 29 1 0 0
SMALL
USER_CHARGES
@<TRIPOS>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 -7.5750 -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 -5.1764 -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
@<TRIPOS>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
@<TRIPOS>SUBSTRUCTURE
1 BITN 1
@<TRIPOS>COMMENT
COMMENT 2-(3,5-DIMETHYLPYRAZOLYL)-1,3-BENZOTHIAZOLE
@<TRIPOS>MOLECULE
BIYBIU10
23 25 1 0 0
SMALL
USER_CHARGES
@<TRIPOS>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 16.8084 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 -6.3772 -4.1685 18.4425 H 1 BIYB 0.1500
20 H31 -5.8912 -6.4239 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
@<TRIPOS>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
@<TRIPOS>SUBSTRUCTURE
1 BIYB 1
@<TRIPOS>COMMENT
COMMENT PHENOTHIAZINE BIS(PYROMELLITIC DIANHYDRIDE)
@<TRIPOS>MOLECULE
BODKOU
37 37 1 0 0
SMALL
USER_CHARGES
@<TRIPOS>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 -12.7527 -2.4294 15.1737 H 1 BODK 0.0000
13 H14 -12.7639 -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 -9.2052 -6.1381 14.0221 H 1 BODK 0.3700
29 H17 -9.6578 -5.0437 12.7778 H 1 BODK 0.3700
30 H18 -9.4776 -6.6816 17.7097 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 13.1870 H 1 BODK 0.1500
@<TRIPOS>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
@<TRIPOS>SUBSTRUCTURE
1 BODK 1
@<TRIPOS>COMMENT
COMMENT SODIUM 3-((5-METHYL-1,3,4-THIADIAZOL-2-YL)-THIOMETHYL)-8-OX
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