119219
-OEChem-09032120433D
19 19 0 0 0 0 0 0 0999 V2000
-2.1357 1.9181 0.0644 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1461 -0.6324 0.5096 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8583 0.1681 1.3968 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8308 -0.1224 -0.5679 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2599 0.0566 -0.9544 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0012 0.9905 -0.4304 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3237 -1.4023 -0.3436 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3355 0.8235 -0.0687 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8426 -0.4563 0.1559 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0130 -1.5692 0.0184 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1988 0.2258 0.2198 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6099 -0.8021 -1.5395 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3724 0.9373 -1.5980 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3911 1.9910 -0.6018 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9604 -2.2772 -0.4456 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3948 -2.5719 0.1908 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2547 0.4009 -0.0498 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0253 1.6174 0.3191 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3180 -1.5830 0.6228 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 18 1 0 0 0 0
2 9 1 0 0 0 0
2 19 1 0 0 0 0
3 11 2 0 0 0 0
4 5 1 0 0 0 0
4 6 2 0 0 0 0
4 7 1 0 0 0 0
5 11 1 0 0 0 0
5 12 1 0 0 0 0
5 13 1 0 0 0 0
6 8 1 0 0 0 0
6 14 1 0 0 0 0
7 10 2 0 0 0 0
7 15 1 0 0 0 0
8 9 2 0 0 0 0
9 10 1 0 0 0 0
10 16 1 0 0 0 0
11 17 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
119219
> <PUBCHEM_CONFORMER_RMSD>
0.4
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
7
12
9
3
6
8
10
2
11
5
4
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.53
10 -0.15
11 0.45
14 0.15
15 0.15
16 0.15
17 0.06
18 0.45
19 0.45
2 -0.53
3 -0.57
4 -0.14
5 0.2
6 -0.15
7 -0.15
8 0.08
9 0.08
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2
> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 donor
1 2 donor
1 3 acceptor
6 4 6 7 8 9 10 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>
28
> <PUBCHEM_CONFORMER_ID>
0001D1B300000001
> <PUBCHEM_MMFF94_ENERGY>
21.583
> <PUBCHEM_FEATURE_SELFOVERLAP>
20.301
> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18412266167922174017
11769659 78 16153989178651416331
12932764 1 17775569727948546126
14325111 11 18410860923632582588
15310529 11 16515684497822754622
16945 1 18410862095974155039
20645464 45 17989205949679890070
20871998 184 18200038480832013631
21040471 1 18337682892590755062
22445834 79 17822280272036630706
23211744 41 17917714578065148622
23552423 10 18042418940662096966
2748010 2 18193570969033117503
369184 2 17846776317045086030
5084963 1 18200894910279698526
53812653 166 18272091543763599777
> <PUBCHEM_SHAPE_MULTIPOLES>
208.77
4.38
1.5
0.9
1.49
0.09
0.11
0.41
1.13
-0.98
-0.06
0.61
0.01
0.13
> <PUBCHEM_SHAPE_SELFOVERLAP>
434.848
> <PUBCHEM_SHAPE_VOLUME>
118.2
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$