373835
  -OEChem-04242406123D

 21 21  0     0  0  0  0  0  0999 V2000
    1.6953    1.0469    0.7132 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7542    0.9446    0.7134 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0590   -1.9912    0.7135 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2079   -1.4641   -0.5997 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2754   -0.4799   -0.1135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5532   -1.7307   -0.1137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8721   -0.3140   -0.5997 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6639    1.7779   -0.5999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7221    2.2105   -0.1135 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7128   -2.3684   -0.9584 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6719   -1.0662   -1.4630 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9379   -0.9881    0.5968 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9050   -0.1827   -0.9596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3246   -2.0506    0.5965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6101   -2.4245   -0.9599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9077   -0.2992   -0.9582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2597   -0.0487   -1.4631 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1946    2.6672   -0.9588 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5872    1.1147   -1.4631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6130    3.0383    0.5969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2944    2.6071   -0.9595 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  8  1  0  0  0  0
  2  7  1  0  0  0  0
  2  9  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5 12  1  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
  6 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8  9  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
373835

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
13
11
2
7
4
12
3
10
5
8
9

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.46
2 -0.46
3 -0.46
4 0.23
5 0.23
6 0.23
7 0.23
8 0.23
9 0.23

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <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>
0005B44B00000001

> <PUBCHEM_MMFF94_ENERGY>
23.4849

> <PUBCHEM_FEATURE_SELFOVERLAP>
0

> <PUBCHEM_SHAPE_FINGERPRINT>
14251711 518 17977663108881160099
14251717 144 16681743370010825509
15775835 57 17979362953730854408
18185500 45 18410292471630863127
20201158 50 17833260196635353591
20651381 6 18194402418566283113
241688 4 18410573972266549506
2748010 2 18339359798147007606
2897 32 17905050244254153020
66348 1 18410853239635435467

> <PUBCHEM_SHAPE_MULTIPOLES>
196.76
2.8
2.8
0.95
0.26
0.11
0.08
-0.11
0.02
-0.26
0.02
0
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
325.309

> <PUBCHEM_SHAPE_VOLUME>
132.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$