643949
  -OEChem-10012102313D

 15 14  0     0  0  0  0  0  0999 V2000
    3.4263   -0.1208   -0.0006 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5374    0.3864   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2786    0.8492   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8857   -1.0659   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1183   -0.0134    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1339    0.4596    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2598   -0.4950    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3575    1.0990   -0.0136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1150    1.9236   -0.0048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7011   -1.5132   -0.9815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3469   -1.6226    0.7726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9532   -1.1807    0.2182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2746   -1.0880   -0.0078 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3659    1.5184    0.0035 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9944   -1.5653    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  2  8  1  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  2  0  0  0  0
  5 13  1  0  0  0  0
  6  7  1  0  0  0  0
  6 14  1  0  0  0  0
  7 15  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
643949

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
5
2
6
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.57
13 0.15
14 0.15
15 0.06
2 -0.29
3 -0.15
4 0.14
5 -0.15
6 -0.14
7 0.5
8 0.15
9 0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 1 acceptor
1 4 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
7

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
2

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0009D36D00000001

> <PUBCHEM_MMFF94_ENERGY>
6.5503

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18201145624616239257
11062470 55 17095241410514005445
12932764 1 17822006484555552752
14325111 11 18410575067704762306
21293036 1 15068624915534577235
29004967 10 17131837551116569672
5460574 1 9295283945813117440

> <PUBCHEM_SHAPE_MULTIPOLES>
138.19
5.23
0.97
0.6
1.76
0.08
0
1.21
0
-0.54
0
-0.05
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
253.391

> <PUBCHEM_SHAPE_VOLUME>
87.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$