638097
 OpenBabel05082101313D

 21 20  0  0  1  0  0  0  0  0999 V2000
    2.7199   -0.8160   -0.0694 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3240   -0.6339   -0.1074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9170    0.1851    0.2491 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6360    0.0172    0.3430 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1917   -0.4937   -0.2543 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8562    1.4105   -0.2306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4273    0.3308    0.0696 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2489   -1.6337    0.3396 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3600   -0.8015   -1.1920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9703    0.3195    1.3360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8567    1.1819   -0.2008 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6668    0.0754    1.4371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1331   -0.6401   -1.3391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2900   -1.4854    0.2023 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8650    1.7643    0.0093 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1410    2.1359    0.1663 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7802    1.3996   -1.3234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5326    0.4717    1.1500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3759    1.3172   -0.4024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3267   -0.1742   -0.2965 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5913   -1.6887    0.3397 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 21  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3  5  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4  6  1  0  0  0  0
  4 12  1  1  0  0  0
  5  7  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
638097

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
2
14
1
15
11
13
3
4
9
7
8
6
5
10
12

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
3
1 -0.68
21 0.4
4 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 1 donor
1 7 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
7

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

>  <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>
0009BC9100000001

>  <PUBCHEM_MMFF94_ENERGY>
1.3646

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 15719393966731442253
11062470 55 14333123066063914275
12932741 1 17676496080722262395
12932764 1 17240472620288278851
14325111 11 18410855499131085555
14390081 3 18411134783690500921
20096714 4 18337109093850702072
21040471 1 18196650911487142074
3248919 1 18339633533914521107
5460574 1 9223232953240137291

>  <PUBCHEM_SHAPE_MULTIPOLES>
138.19
4.9
1.08
0.65
2.53
0.25
-0.01
0.31
0.08
-0.63
0.08
0.02
0.02
-0.13

>  <PUBCHEM_SHAPE_SELFOVERLAP>
238.852

>  <PUBCHEM_SHAPE_VOLUME>
92.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
