91277603
  -OEChem-12292206213D

 29 29  0     0  0  0  0  0  0999 V2000
   -0.2324    1.1812   -0.2771 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2900   -0.0366   -0.6574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8215   -0.0303   -0.3903 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2205   -1.1934   -0.0239 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8622    0.0340    0.0990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1147   -0.0461    0.6368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1468   -1.2349   -0.2733 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0976    1.1818   -0.0348 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9746   -2.4752    0.1079 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3281    0.1088    0.3657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6091   -0.0182    0.3579 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7316    2.5288    0.0895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5478    0.8528   -1.2468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5567   -0.8991   -1.2812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8760   -0.9399    1.2261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8492    0.8202    1.2552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6718   -2.1800   -0.3705 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8432   -2.4895   -0.5589 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3017   -2.6239    1.1421 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3548   -3.3366   -0.1655 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8777    0.1637   -0.5795 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5954    0.9770    0.9757 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6954   -0.7536    0.9302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8872    0.8835   -0.1969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9141   -0.8908   -0.2285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1706   -0.0264    1.2973 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5732    2.6333   -0.6026 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0121    3.3182   -0.1551 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0718    2.7031    1.1150 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  8  1  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  2 13  1  0  0  0  0
  2 14  1  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  2  0  0  0  0
  4  9  1  0  0  0  0
  5  8  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8 12  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
91277603

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
4
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.62
10 0.14
12 0.14
17 0.15
2 0.14
3 0.17
4 -0.14
5 -0.14
7 -0.15
8 0.17
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 11 hydrophobe
6 1 3 4 5 7 8 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <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>
0570C92300000001

> <PUBCHEM_MMFF94_ENERGY>
25.0185

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18410855455833226994
10980938 120 18413109450559894783
11471102 20 18410289211829800373
11471102 22 18335432265677675051
12032990 46 18265897964910712342
12251169 10 18412827993074341659
12346645 6 18272371957920285631
13140716 1 18194112139175550352
13380536 305 18338241578090284588
14251717 144 18410853270164612167
14252887 29 18260838072518472323
15219456 202 18188766146274741869
15501101 241 18260832587765984005
15775835 57 18129947913375589049
161256 15 18269275656157161926
16945 1 18410844473828639646
17844478 74 18040151795156785221
193761 8 17762894369188571196
20201158 50 18260551117137150547
20559304 39 18341618100694393665
20588541 1 18334297569588359950
20645477 70 18338224961104728055
20871998 22 18126570003085840158
21040471 1 17905601460689477924
21501502 16 18121496014399827166
2334 1 17905600361029903756
241688 4 17978507534074737592
2748010 2 18051397488442765764
53812653 166 18341046406371927226
7364860 26 18342460343812527958
81228 2 17330543251235993464

> <PUBCHEM_SHAPE_MULTIPOLES>
241.97
5.8
2.14
0.73
6.99
0.1
0
-0.04
-1.25
-2.21
-0.03
0.21
-0.01
-0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
487.915

> <PUBCHEM_SHAPE_VOLUME>
144.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$