6427105
 OpenBabel05082101313D

 27 28  0  0  1  0  0  0  0  0999 V2000
   -2.6133   -1.0355    0.2051 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4315   -0.0992    0.3082 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4224    1.0711    0.1094 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8440   -0.6546   -1.0197 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6449    0.8361   -1.4164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9852    0.7059    0.6077 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4759   -1.4015   -0.8205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4742   -0.6128    0.0100 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2773   -0.9616    1.5433 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8896    0.3238    0.2066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9612    1.8282    0.2663 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7653    2.0429    0.4817 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5431   -1.2100   -1.6534 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5090    1.3385   -1.8619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2091    1.0429   -2.0698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9666    0.5908    1.6980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3015   -2.3684   -0.3377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9357   -1.5884   -1.7976 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5507   -0.3989    2.4439 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9404   -1.8335    1.4909 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2745   -1.3549    1.7189 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5436   -0.5531    0.1323 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1928    0.8846    1.0987 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1220    0.9585   -0.6523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0724    1.9498   -0.8165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9554    1.6209    0.6764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6182    2.7836    0.6773 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3 12  1  1  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 13  1  6  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  6 16  1  1  0  0  0
  7  8  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6427105

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
4
1 -0.57
6 0.06
7 0.06
8 0.45

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
3 2 9 10 hydrophobe
7 2 3 4 5 6 7 8 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

>  <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>
3

>  <PUBCHEM_CONFORMER_ID>
006211E100000001

>  <PUBCHEM_MMFF94_ENERGY>
33.9804

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 15253295907744154508
13024252 1 15358247161848621452
13839132 238 17986960652098843120
15557651 10 16128372709502558098
16945 1 18269551796568005102
18185500 45 18261106434632934859
21040471 1 18053397504278140877
21922407 69 17459492063617896977
23236772 104 18260550056116672112
2748010 2 18057900060112225847
29004967 10 16081369626876412352
369184 2 17531513322448752616
5084963 1 18041282174445446604
54276843 12 18188769590601272670
68250623 7 18337398132417964194

>  <PUBCHEM_SHAPE_MULTIPOLES>
220.51
2.98
1.56
1.24
0.07
0.14
-0.04
0.23
0.61
-0.77
-0.04
0.42
-0.16
-0.27

>  <PUBCHEM_SHAPE_SELFOVERLAP>
461.565

>  <PUBCHEM_SHAPE_VOLUME>
128.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
