72746984
-OEChem-09042108033D
27 28 0 1 0 0 0 0 0999 V2000
-0.3970 1.2298 0.1749 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7404 -1.1165 0.3002 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3296 0.2029 -0.2547 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5742 0.6227 1.0628 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1219 -0.6189 1.6042 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8406 0.2039 0.2638 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3857 -1.6426 -0.5686 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5807 -1.0276 -0.5836 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6936 0.5285 0.3750 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4734 0.2697 -1.7781 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3747 1.3482 -0.5960 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4887 -1.8982 0.4614 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8308 1.3403 1.8483 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8927 -0.3531 2.3347 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5614 -1.3289 2.0830 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6168 -0.0721 0.9900 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2059 -2.5119 -1.1921 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3816 -1.4147 -1.2056 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4368 -0.2369 0.1289 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6378 0.6201 1.4639 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0631 1.4966 0.0167 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5041 0.2332 -2.2854 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1025 -0.5428 -2.1556 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9227 1.2225 -2.0824 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6765 1.6216 -1.3946 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3233 1.0692 -1.0683 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5570 2.2381 0.0158 H 0 0 0 0 0 0 0 0 0 0 0 0
1 3 1 0 0 0 0
1 4 1 0 0 0 0
2 3 1 0 0 0 0
2 5 1 0 0 0 0
2 7 1 0 0 0 0
2 12 1 0 0 0 0
3 9 1 0 0 0 0
3 10 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 13 1 0 0 0 0
5 14 1 0 0 0 0
5 15 1 0 0 0 0
6 8 1 0 0 0 0
6 11 1 0 0 0 0
6 16 1 0 0 0 0
7 8 2 0 0 0 0
7 17 1 0 0 0 0
8 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>
72746984
> <PUBCHEM_CONFORMER_RMSD>
0.4
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2
4
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.56
17 0.15
18 0.15
2 0.14
3 0.28
4 0.28
6 0.14
7 -0.29
8 -0.29
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.8
> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
3 3 9 10 hydrophobe
8 1 2 3 4 5 6 7 8 rings
> <PUBCHEM_HEAVY_ATOM_COUNT>
11
> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0
> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3
> <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>
045607E800000001
> <PUBCHEM_MMFF94_ENERGY>
29.7089
> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223
> <PUBCHEM_SHAPE_FINGERPRINT>
10702982 57 13970919707821610266
12423570 1 17414432788531828919
13024252 1 15287030904611964336
137420 1 16621019739051588491
14128692 85 17416673666349331614
15557651 10 17968089850063830525
16945 1 18265621987138465771
18185500 45 17345747461028136446
20653085 51 18117574018275324796
21040471 1 18272363221882803050
21922407 69 16445564264716084370
23211744 41 17748821912584378029
23235685 24 18410293631309177172
241688 4 17403187993162915234
29004967 10 18201160953402095387
369184 2 16733539567361132336
5084963 1 18041825294487291936
528886 8 18272087205693409569
68250623 7 18187643664766611410
> <PUBCHEM_SHAPE_MULTIPOLES>
220.51
2.84
1.46
1.38
0.19
0.2
-0.07
-1.04
-0.38
-0.43
-0.17
0.29
0.04
0.1
> <PUBCHEM_SHAPE_SELFOVERLAP>
460.598
> <PUBCHEM_SHAPE_VOLUME>
128.8
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$