45266518
  -OEChem-04252411253D

 39 42  0     1  0  0  0  0  0999 V2000
    1.5150    0.0335   -2.0510 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0301   -1.7347   -0.1352 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3196    0.7589    0.3856 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7626   -0.2183   -0.6760 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2739    0.6811    0.5102 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4509   -1.5609   -0.1270 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0125    0.0617    1.6117 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8969   -0.0087   -1.6541 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0171   -1.4556    1.2979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7173   -0.8166    0.6835 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8563    2.1804    0.2105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9838    1.2598   -0.7519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7744    1.4992    1.7355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1692   -1.0794    0.3795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5124    1.1299   -0.7199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9903   -0.2106   -0.2329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4397   -0.5198   -0.4662 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9005   -2.3879   -0.6844 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0562    0.3933    1.6973 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5456    0.2700    2.5757 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4766   -0.8674   -1.9687 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4413    0.9248   -1.6679 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4437   -2.0304    2.0311 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0529   -1.8143    1.3231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5711   -1.1119    1.7302 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5589    2.8309    1.0380 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9517    2.1949    0.1823 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5115    2.6316   -0.7249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6481    0.7400   -1.6530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7308    2.3171   -0.8912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5954    2.5707    1.6001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8488    1.3762    1.9058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2912    1.1952    2.6668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5575   -2.0433    0.7012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8894    1.3074   -1.7350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9429    1.9149   -0.0869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6615   -0.5149   -1.5383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7220   -1.5016   -0.0718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0702    0.2296    0.0231 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  8  1  0  0  0  0
  2  6  1  0  0  0  0
  2 10  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3 11  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  5 10  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6  9  1  0  0  0  0
  6 18  1  0  0  0  0
  7  9  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 14  1  0  0  0  0
 10 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 15  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 16  2  0  0  0  0
 14 34  1  0  0  0  0
 15 16  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 16 17  1  0  0  0  0
 17 37  1  0  0  0  0
 17 38  1  0  0  0  0
 17 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
45266518

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.3
10 0.42
14 -0.29
15 0.14
16 -0.28
17 0.14
2 -0.56
21 0.1
22 0.1
3 0.09
34 0.15
4 -0.04
6 0.38
8 -0.05

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 2 acceptor
6 5 10 12 14 15 16 rings
8 2 3 4 5 6 7 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
02B2B65600000001

> <PUBCHEM_MMFF94_ENERGY>
65.4273

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.305

> <PUBCHEM_SHAPE_FINGERPRINT>
10863032 1 16298679368390346834
10948715 1 17977661232038623480
12326174 3 17489577957486758314
12423570 1 13648577662196872440
12491281 212 16660940897432324645
13296908 3 17418371372780046413
13299463 15 18338811034502220125
14142880 1 14651556189133460405
14181834 199 17677619661832367150
144361 1 17968954006105180492
14817 1 13639638774639918048
15001771 113 18126287445702946251
15775835 57 18186809062373651749
16945 1 18408602569635493579
1813 80 14619697556815246564
18186145 218 18343301449165723005
18981168 100 14924813136649062685
20559304 39 18187355511120796115
21501502 16 18187927210186297861
22112679 90 18053399699074806362
22344851 262 17459176529698248072
22344851 341 18121218946280848682
23402539 116 17988093175409304270
23419403 2 16176135529031395682
23493267 7 17458921425630948043
23559900 14 18197779891635148558
2748010 2 17978240674492199771
3286 77 18261376828873460293
5084963 1 17969218949694883035
5262128 65 17845677900544579372
7364860 26 18334569153360642778
81228 2 17344630323239940481

> <PUBCHEM_SHAPE_MULTIPOLES>
338.11
4.89
1.81
1.57
4.72
0.23
0.1
-0.65
1.25
-0.43
-0.33
-1.04
0.19
-0.05

> <PUBCHEM_SHAPE_SELFOVERLAP>
731.57

> <PUBCHEM_SHAPE_VOLUME>
185

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$