12679
  -OEChem-04262422313D

 29 28  0     0  0  0  0  0  0999 V2000
    0.0313   -0.0319   -0.4972 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2105   -0.1447   -1.9914 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4383    1.4591    0.1073 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6412   -0.2736   -0.0983 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8577   -1.1988    0.3428 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3553    1.6938    1.5483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5720    2.1974   -0.4438 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6396    0.6764   -0.5876 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0487   -0.7809    1.2096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6167   -2.6029   -0.0162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3102   -0.9939    0.4266 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6481    1.4910    1.9221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0631    1.0820    2.1129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5471    2.7449    1.7945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5317    1.8305   -0.0715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5809    2.1145   -1.5352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4961    3.2665   -0.2163 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6164    1.6077   -0.0126 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4435    0.9209   -1.6366 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6501    0.2562   -0.5431 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1809    0.0218    1.9402 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0020   -1.3154    1.1259 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3374   -1.4939    1.6309 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4536   -2.8228   -0.0634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0435   -2.8377   -0.9975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0456   -3.2801    0.7303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7983   -1.8140    0.9661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7560   -0.9238   -0.5710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5593   -0.0928    0.9874 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  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
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
12679

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 1.5
10 0.27
11 0.27
2 -0.7
3 -0.81
4 -0.81
5 -0.81
6 0.27
7 0.27
8 0.27
9 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
1
1 2 acceptor

> <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>
0000318700000001

> <PUBCHEM_MMFF94_ENERGY>
19.217

> <PUBCHEM_FEATURE_SELFOVERLAP>
5.074

> <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 16807280543496885902
137420 1 10444796792627895207
16945 1 18262237849362077614
18185500 45 18045509861126480810
20653091 64 17619083062570085427
21922407 69 18040442087806933888
23526114 1 17545888586219644756
23552333 60 17749100140903501186
23595355 12 17470452828662886174
241688 4 16248279563385502243
29004967 10 16226608627357480790
5084963 1 17696185903193286244

> <PUBCHEM_SHAPE_MULTIPOLES>
209.41
2.78
2.49
1.36
1.32
0.24
0.1
0.04
-0.15
-1.39
-0.29
0.16
-0.28
-0.12

> <PUBCHEM_SHAPE_SELFOVERLAP>
363.734

> <PUBCHEM_SHAPE_VOLUME>
141.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$