246571
  -OEChem-05231308303D

 34 35  0     1  0  0  0  0  0999 V2000
   -1.5644   -0.4908    0.3413 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9884    1.2666   -0.1284 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8756   -0.2889    0.8086 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4422   -0.5580   -0.6220 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2795    0.9323   -1.0151 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4919    0.4139    0.5425 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8141    0.8356    1.3347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2178    1.2152   -0.7450 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0771    1.6810    0.0762 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8085   -1.4827    1.7429 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6352   -1.5306   -1.5037 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8997   -1.0651   -0.6658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7678    0.0708    0.0075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8016   -0.9992   -0.1737 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5904    1.1911   -2.0300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7573    1.0740    1.3784 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7511    0.4386    1.7404 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3507    1.4313    2.1290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3992    2.2856   -0.5963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8225    0.8944   -1.5995 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7425    2.7157    0.2050 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1466    1.7095   -0.1571 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1787   -2.2794    1.3347 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8025   -1.9046    1.9238 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3908   -1.1916    2.7127 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0635   -1.5725   -2.5124 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6656   -2.5447   -1.0898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4155   -1.2706   -1.6337 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2822   -1.0354   -1.6928 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6008   -0.4929   -0.0549 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9576   -2.1035   -0.3197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9310   -1.5506    0.7609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4990   -1.6725   -0.9796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7566   -0.5394   -0.4432 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 13  1  0  0  0  0
  2 13  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3 10  1  0  0  0  0
  4  5  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 15  1  0  0  0  0
  6  8  1  0  0  0  0
  6 16  1  0  0  0  0
  7  9  1  0  0  0  0
  7 17  1  0  0  0  0
  7 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
 10 23  1  0  0  0  0
 10 24  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 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 14  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
246571

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
13 0.66
14 0.06
2 -0.57
6 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 acceptor
3 4 11 12 hydrophobe
7 3 4 5 6 7 8 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
0003C32B00000001

> <PUBCHEM_MMFF94_ENERGY>
60.1419

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
11680611 10 17912325944597565862
12138202 97 17316508359228180534
12326174 3 18410005507770337802
12423570 1 15363029882937322424
12932764 1 18113617842357728465
13024252 1 14792588033388742206
14817 1 16667421672649380298
15775835 57 17274823622729657375
16945 1 18268449982964378462
18721546 61 17764022862844684702
20645477 70 18343863316871866695
21524375 3 18049718813244695912
21730867 7 18131350851510115003
230 275 17894630396012252217
2748010 2 17460616932558437481
4369600 1 17676780798446897172
5084963 1 18408611365575599816
568465 68 16987426517267526350
8030462 33 17676205749992381713

> <PUBCHEM_SHAPE_MULTIPOLES>
276.37
4.47
1.68
1.39
4.95
0
-0.26
-0.34
0.35
-0.51
0.14
-0.7
-0.42
0.22

> <PUBCHEM_SHAPE_SELFOVERLAP>
578.906

> <PUBCHEM_SHAPE_VOLUME>
162.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$