641256
 OpenBabel05082101313D

 17 16  0  0  0  0  0  0  0  0999 V2000
    3.1855   -0.1096   -0.6300 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9719    0.3775    0.0631 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1756   -0.6640    0.3459 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4185    0.4363    0.4339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2241   -0.7092   -0.0120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0400    0.3510    0.0829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4874    0.3179   -0.2838 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5871    1.2394   -0.4768 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5731   -1.5424    0.8458 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6332   -0.1264    1.3485 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7272    1.4732    0.5966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6045   -1.6727   -0.3381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6684    1.3082    0.4406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8030   -0.6684   -0.6384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0981    0.5794    0.5856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6874    1.0453   -1.0765 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9556   -1.0515   -0.7088 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 17  1  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
  5  6  2  0  0  0  0
  5 12  1  0  0  0  0
  6  7  1  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
641256

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
6
7
4
3
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.68
12 0.15
13 0.15
17 0.4
2 -0.29
3 -0.15
4 0.42
5 -0.15
6 -0.29
7 0.14
8 0.15
9 0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 1 donor
1 7 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>
0009C8E800000006

>  <PUBCHEM_MMFF94_ENERGY>
6.9882

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 8646487384269764166
11062470 55 12247679374509082171
14325111 11 18409165523815336307
14390081 3 18411694392080153825
29004967 10 8142089770775288614
5460574 1 10015866491820345699

>  <PUBCHEM_SHAPE_MULTIPOLES>
138.19
5.34
0.83
0.7
0.42
0.07
0
-0.96
-0.81
0.1
0.03
-0.17
0
0.1

>  <PUBCHEM_SHAPE_SELFOVERLAP>
248.886

>  <PUBCHEM_SHAPE_VOLUME>
89.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
