159055
-OEChem-09032118363D
27 28 0 1 0 0 0 0 0999 V2000
-2.5236 0.3669 0.2597 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9678 0.2884 0.4111 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2144 0.5208 -0.5698 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6028 -1.2103 0.6019 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0159 -0.5640 -1.6533 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5689 -1.7483 -0.8515 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8584 -1.1836 1.1146 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3694 -0.0317 0.2721 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3676 0.5153 -0.1924 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9057 1.1276 1.7038 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4310 1.9190 -1.0963 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2723 -1.7778 1.2529 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6783 -0.2453 -2.4382 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9584 -0.8477 -2.1359 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0480 -2.6478 -0.9503 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5732 -2.0000 -1.2082 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9222 -0.9376 2.1767 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4018 -2.1053 0.8944 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5336 0.0122 -1.1475 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1412 0.1571 0.4966 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5459 1.5824 -0.3673 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6122 0.7384 2.4456 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0812 1.1504 2.1737 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1747 2.1710 1.5025 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4428 2.2768 -1.6497 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2923 1.9524 -1.7726 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6326 2.6250 -0.2839 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 2 0 0 0 0
2 3 1 0 0 0 0
2 4 1 0 0 0 0
2 9 1 0 0 0 0
2 10 1 0 0 0 0
3 5 1 0 0 0 0
3 8 1 0 0 0 0
3 11 1 0 0 0 0
4 6 1 0 0 0 0
4 7 1 0 0 0 0
4 12 1 0 0 0 0
5 6 1 0 0 0 0
5 13 1 0 0 0 0
5 14 1 0 0 0 0
6 15 1 0 0 0 0
6 16 1 0 0 0 0
7 8 1 0 0 0 0
7 17 1 0 0 0 0
7 18 1 0 0 0 0
9 19 1 0 0 0 0
9 20 1 0 0 0 0
9 21 1 0 0 0 0
10 22 1 0 0 0 0
10 23 1 0 0 0 0
10 24 1 0 0 0 0
11 25 1 0 0 0 0
11 26 1 0 0 0 0
11 27 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
159055
> <PUBCHEM_CONFORMER_RMSD>
0.4
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
4
1 -0.57
3 0.06
7 0.06
8 0.45
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.8
> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
3 2 9 10 hydrophobe
7 2 3 4 5 6 7 8 rings
> <PUBCHEM_HEAVY_ATOM_COUNT>
11
> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2
> <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>
00026D4F00000001
> <PUBCHEM_MMFF94_ENERGY>
45.5559
> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223
> <PUBCHEM_SHAPE_FINGERPRINT>
10702982 57 17059765714998756366
12423570 1 12422631371166221126
13024252 1 15800102487933614696
137420 1 14041462299427463767
15557651 10 18343009008662726072
16945 1 18270977781365510386
369184 2 15648437035393806496
5084963 1 18337934723750752232
68250623 7 16696424186418110912
> <PUBCHEM_SHAPE_MULTIPOLES>
220.51
2.05
1.72
1.52
0.05
0.02
-0.01
0.43
-0.35
0.01
0.3
-0.11
0.07
0.31
> <PUBCHEM_SHAPE_SELFOVERLAP>
469.959
> <PUBCHEM_SHAPE_VOLUME>
131.3
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$