72757
-OEChem-10012102583D
18 19 0 0 0 0 0 0 0999 V2000
-0.5996 1.6567 -0.1416 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3456 -0.6917 -0.0998 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0884 -1.1270 -0.0399 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2144 -0.6202 0.0016 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4243 0.7572 -0.0413 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8531 1.1570 0.2835 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1856 -0.2982 0.0019 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2998 -1.4975 0.0414 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7242 1.2633 -0.0523 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5987 -0.9889 0.0469 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8107 0.3894 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6218 1.7685 -0.2018 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9428 1.3173 1.3650 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2221 -2.1307 -0.1196 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1470 -2.5732 0.0672 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8991 2.3346 -0.1014 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4466 -1.6670 0.0812 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8234 0.7823 -0.0036 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 6 1 0 0 0 0
2 7 2 0 0 0 0
3 4 1 0 0 0 0
3 7 1 0 0 0 0
3 14 1 0 0 0 0
4 5 1 0 0 0 0
4 8 2 0 0 0 0
5 9 2 0 0 0 0
6 7 1 0 0 0 0
6 12 1 0 0 0 0
6 13 1 0 0 0 0
8 10 1 0 0 0 0
8 15 1 0 0 0 0
9 11 1 0 0 0 0
9 16 1 0 0 0 0
10 11 2 0 0 0 0
10 17 1 0 0 0 0
11 18 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
72757
> <PUBCHEM_CONFORMER_RMSD>
0.4
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.36
10 -0.15
11 -0.15
14 0.37
15 0.15
16 0.15
17 0.15
18 0.15
2 -0.57
3 -0.55
4 0.12
5 0.08
6 0.34
7 0.57
8 -0.15
9 -0.15
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.6
> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 2 acceptor
1 3 donor
6 1 3 4 5 6 7 rings
6 4 5 8 9 10 11 rings
> <PUBCHEM_HEAVY_ATOM_COUNT>
11
> <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>
2
> <PUBCHEM_CONFORMER_ID>
00011C3500000001
> <PUBCHEM_MMFF94_ENERGY>
32.0014
> <PUBCHEM_FEATURE_SELFOVERLAP>
25.405
> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18411408510255838632
11206711 2 18335704888389289132
12032990 46 18409738373547321875
12897270 3 18410011043798527006
14128692 85 18340211799642055804
14325111 11 18411138021789873976
16945 1 18410295834642951408
17844478 74 17967822651927527441
19973954 147 18339644430024978952
20201158 50 18335137604850951403
21040471 1 18194403518473426284
21501502 16 18338519633945849944
23402655 69 18267849624368419357
23552423 10 18261397706556570222
241688 4 18263363590381744600
2748010 2 18266739078214947644
5084963 1 18343865493866072738
528886 8 18339076098546153146
> <PUBCHEM_SHAPE_MULTIPOLES>
209.66
4.2
1.63
0.6
1.05
0.15
-0.01
-0.59
-0.01
-0.16
0
-0.03
0.01
-0.1
> <PUBCHEM_SHAPE_SELFOVERLAP>
454.695
> <PUBCHEM_SHAPE_VOLUME>
113.6
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$