141748
-OEChem-12282222323D
40 43 0 0 0 0 0 0 0999 V2000
-0.6699 0.5932 -0.2864 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6698 0.5932 0.2865 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6744 -0.2554 0.2068 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6743 -0.2553 -0.2069 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9297 1.4637 -1.3455 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9297 1.4634 1.3457 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9606 -0.2203 -0.3823 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9607 -0.2204 0.3823 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1948 1.4984 -1.9246 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1948 1.4980 1.9248 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2046 0.6624 -1.4471 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2047 0.6621 1.4473 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4307 -1.1379 1.2718 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4306 -1.1376 -1.2720 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1206 2.3782 -1.8924 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1205 2.3777 1.8929 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9653 -1.0686 0.1109 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9653 -1.0686 -0.1111 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4405 -1.9739 1.7489 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4405 -1.9735 -1.7492 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7055 -1.9395 1.1695 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7054 -1.9393 -1.1698 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4161 2.1696 -2.7503 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4160 2.1691 2.7506 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1861 0.7060 -1.9149 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1860 0.7056 1.9151 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4626 -1.2063 1.7609 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4625 -1.2059 -1.7613 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9607 1.8091 -2.3029 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2695 2.9948 -2.7105 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4848 3.0703 -1.1274 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9606 1.8087 2.3032 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2695 2.9942 2.7110 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4847 3.0701 1.1279 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9614 -1.0585 -0.3267 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9614 -1.0586 0.3265 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2393 -2.6521 2.5731 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2393 -2.6515 -2.5736 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4913 -2.5906 1.5415 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4912 -2.5904 -1.5419 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 3 1 0 0 0 0
1 5 2 0 0 0 0
2 4 1 0 0 0 0
2 6 2 0 0 0 0
3 7 1 0 0 0 0
3 13 2 0 0 0 0
4 8 1 0 0 0 0
4 14 2 0 0 0 0
5 9 1 0 0 0 0
5 15 1 0 0 0 0
6 10 1 0 0 0 0
6 16 1 0 0 0 0
7 11 1 0 0 0 0
7 17 2 0 0 0 0
8 12 1 0 0 0 0
8 18 2 0 0 0 0
9 11 2 0 0 0 0
9 23 1 0 0 0 0
10 12 2 0 0 0 0
10 24 1 0 0 0 0
11 25 1 0 0 0 0
12 26 1 0 0 0 0
13 19 1 0 0 0 0
13 27 1 0 0 0 0
14 20 1 0 0 0 0
14 28 1 0 0 0 0
15 29 1 0 0 0 0
15 30 1 0 0 0 0
15 31 1 0 0 0 0
16 32 1 0 0 0 0
16 33 1 0 0 0 0
16 34 1 0 0 0 0
17 21 1 0 0 0 0
17 35 1 0 0 0 0
18 22 1 0 0 0 0
18 36 1 0 0 0 0
19 21 2 0 0 0 0
19 37 1 0 0 0 0
20 22 2 0 0 0 0
20 38 1 0 0 0 0
21 39 1 0 0 0 0
22 40 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
141748
> <PUBCHEM_CONFORMER_RMSD>
0.6
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 0.14
16 0.14
17 -0.15
18 -0.15
19 -0.15
20 -0.15
21 -0.15
22 -0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
35 0.15
36 0.15
37 0.15
38 0.15
39 0.15
40 0.15
5 -0.14
6 -0.14
9 -0.15
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1
> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
6 1 3 5 7 9 11 rings
6 2 4 6 8 10 12 rings
6 3 7 13 17 19 21 rings
6 4 8 14 18 20 22 rings
> <PUBCHEM_HEAVY_ATOM_COUNT>
22
> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0
> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0
> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0
> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0
> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0
> <PUBCHEM_COMPONENT_COUNT>
1
> <PUBCHEM_CACTVS_TAUTO_COUNT>
1
> <PUBCHEM_CONFORMER_ID>
000229B400000001
> <PUBCHEM_MMFF94_ENERGY>
83.7582
> <PUBCHEM_FEATURE_SELFOVERLAP>
20.352
> <PUBCHEM_SHAPE_FINGERPRINT>
11421498 54 16317311881808898443
11578080 2 18338532888083745125
11582403 64 16393155961358724237
12202030 40 18410862061493084134
12236239 1 15697709402207565032
12363563 72 17915737579324041934
12553582 1 17530969124523200923
12714826 92 18260840275578342467
13140716 1 17102246232403445801
13544653 18 18272094889405953790
13583140 156 17756941845375621152
13911987 19 18131058377708098796
16752209 62 17240469309190272975
16945 1 17917705854986596068
17357779 13 18342741780092484366
19049666 15 18339633434961338457
19862831 5 15647055975231628295
20600515 1 17750772463593057965
20905425 154 18042677313115587963
22112679 90 16298656209747481805
23184049 29 17314785411606664233
23419403 2 18341610429856279744
23526113 38 18269257006981706360
23557571 272 18186798089054243204
23559900 14 18114454553658615150
3286 77 18202007676593508651
474 4 16197870730918720608
568465 68 18343294907413339248
57527293 21 18118670248447554938
57527295 17 17911215257786093813
7097593 13 15122958274669228342
81228 2 18187652349433031149
84936 31 18126008410226007388
> <PUBCHEM_SHAPE_MULTIPOLES>
452.75
6.57
2.53
2.21
0
0.25
0
-4.05
0
0
0
0
0.69
2.73
> <PUBCHEM_SHAPE_SELFOVERLAP>
1029.353
> <PUBCHEM_SHAPE_VOLUME>
219.6
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$