8103
-OEChem-09042100413D
21 20 0 0 0 0 0 0 0999 V2000
3.6923 0.3597 0.0018 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0287 -0.4733 0.0029 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2601 0.3536 0.0158 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2971 0.3784 0.0175 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5294 -0.4992 0.0260 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5505 -0.4855 -0.0293 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7790 0.3663 -0.0347 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0323 -1.1130 -0.8884 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0335 -1.1422 0.8724 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2587 1.0084 0.8961 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2700 1.0080 -0.8647 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3159 1.0081 0.9156 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2995 1.0698 -0.8341 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5241 -1.1828 -0.8308 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5558 -1.1144 0.9327 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5996 -1.1703 0.8232 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5875 -1.0748 -0.9505 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6754 -0.2616 -0.0240 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8285 1.0442 0.8234 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7964 0.9673 -0.9495 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6676 0.8564 0.8374 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 21 1 0 0 0 0
2 3 1 0 0 0 0
2 4 1 0 0 0 0
2 8 1 0 0 0 0
2 9 1 0 0 0 0
3 5 1 0 0 0 0
3 10 1 0 0 0 0
3 11 1 0 0 0 0
4 6 1 0 0 0 0
4 12 1 0 0 0 0
4 13 1 0 0 0 0
5 7 1 0 0 0 0
5 14 1 0 0 0 0
5 15 1 0 0 0 0
6 16 1 0 0 0 0
6 17 1 0 0 0 0
7 18 1 0 0 0 0
7 19 1 0 0 0 0
7 20 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
8103
> <PUBCHEM_CONFORMER_RMSD>
0.6
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
23
22
28
7
31
14
29
15
30
3
17
8
10
13
21
12
20
27
2
24
25
19
26
9
16
18
5
4
11
6
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
3
1 -0.68
21 0.4
6 0.28
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4
> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 1 donor
1 7 hydrophobe
4 2 3 4 5 hydrophobe
> <PUBCHEM_HEAVY_ATOM_COUNT>
7
> <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>
00001FA700000001
> <PUBCHEM_MMFF94_ENERGY>
-1.9507
> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297
> <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 18410575088973896449
12932764 1 15574703742379272995
14325111 11 18410575084731819587
14390081 3 18412260627752102313
20719005 15 18409730664560761651
5460574 1 9079116656893887978
> <PUBCHEM_SHAPE_MULTIPOLES>
138.19
6.57
0.78
0.6
0.05
0.03
0
-0.6
0.07
-0.04
0
-0.05
0.01
0.02
> <PUBCHEM_SHAPE_SELFOVERLAP>
235.815
> <PUBCHEM_SHAPE_VOLUME>
93.4
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$