526762
  -OEChem-10271500283D

 25 25  0     0  0  0  0  0  0999 V2000
   -3.8839   -0.7472   -0.0551 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6159    0.2725    0.0494 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1177    0.2605    0.0037 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4589   -1.0827   -0.2142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0483   -1.1268    0.1045 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3878    1.3827    0.1267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7261    0.2086    0.0335 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1156   -0.5609    1.2251 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2019   -0.2341   -1.2656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0527    1.3669    0.0371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1868    0.2606   -0.0451 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9708    1.3010    0.1972 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5927   -1.3612   -1.2677 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9373   -1.8695    0.3771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1868   -1.5262    1.1177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5247   -1.8386   -0.5807 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8593    2.3495    0.2712 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9784   -1.6363    1.0730 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6163   -0.2782    2.1587 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1903   -0.3982    1.3675 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8130    0.3341   -2.1181 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9869   -1.2946   -1.4367 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2919   -0.1208   -1.2632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5521    2.3292   -0.0107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6387    1.2656   -0.0959 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2  3  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  2 12  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  2  0  0  0  0
  4  5  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  7  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6 10  1  0  0  0  0
  6 17  1  0  0  0  0
  7 10  2  0  0  0  0
  7 11  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
526762

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.57
10 -0.15
11 0.5
17 0.15
2 0.14
24 0.15
25 0.06
3 -0.28
4 0.14
5 0.14
6 -0.15
7 -0.12

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
3 2 8 9 hydrophobe
6 3 4 5 6 7 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>
1

> <PUBCHEM_CONFORMER_ID>
000809AA00000001

> <PUBCHEM_MMFF94_ENERGY>
12.7803

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10130415 120 18333728026659562568
10219947 1 18202284718757489053
10857977 72 18271800215978846816
11062470 55 13984663663414254071
11206711 2 18336263453439888829
11543360 7 15936697072394492067
12032990 46 18342184379326499695
12932764 1 18040714779164022012
14325111 11 18410855451659747889
14993402 34 17967822655874303062
15310529 11 16877941633234546500
16945 1 18412544301424910393
19026448 4 16272208574480577761
19026448 5 16660362567338218109
193761 8 17690844454246239337
20201158 50 18411420609384627887
20645476 183 17604442893500543886
20711983 171 17095801014735434885
21293036 1 18336554884029153836
23235685 24 18411980260602569461
23380061 330 18272363196371481615
23402539 116 18272075093885622031
23402655 69 18196354941840469957
23463225 33 18261106323143178786
23552423 10 17971475353761014820
2748010 2 18122906700866423055
3248919 1 16298390149624732584
369184 2 16226051076204207376
5084963 1 17988651761354296488
7364860 26 18056764449522346616
8030462 33 17822301158415072432

> <PUBCHEM_SHAPE_MULTIPOLES>
220.51
5.69
1.28
0.91
1.34
0.16
0.02
-1.04
0.16
0.3
-0.04
-0.92
-0.1
-0.1

> <PUBCHEM_SHAPE_SELFOVERLAP>
442.513

> <PUBCHEM_SHAPE_VOLUME>
129.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
