637759
 OpenBabel05082101313D

 21 21  0  0  0  0  0  0  0  0999 V2000
    3.9317    0.9940   -0.1723 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7537   -0.1941   -0.0950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2512    1.1064   -0.0125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6312   -1.2782   -0.0894 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6804   -0.4196   -0.1874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6264    1.3228    0.0756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0065   -1.0619   -0.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5040    0.2387    0.0811 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6310    0.4703    0.1733 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0787    0.1376    0.0490 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4512   -1.3161    0.1788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6089    1.9818   -0.0334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2623   -2.2992   -0.1515 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9643   -1.3974   -0.5676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0148    2.3354    0.1353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6900   -1.9059    0.0031 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4164    1.4672    0.5392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5748    0.4072    0.1485 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3255   -1.8225   -0.7815 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5010   -1.3868    0.4809 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8588   -1.8082    0.9553 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3 12  1  0  0  0  0
  4  7  2  0  0  0  0
  4 13  1  0  0  0  0
  5  9  2  0  0  0  0
  5 14  1  0  0  0  0
  6  8  2  0  0  0  0
  6 15  1  0  0  0  0
  7  8  1  0  0  0  0
  7 16  1  0  0  0  0
  8 18  1  0  0  0  0
  9 10  1  0  0  0  0
  9 17  1  0  0  0  0
 10 11  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
637759

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
3
5
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.57
10 0.49
11 0.06
12 0.15
13 0.15
14 0.15
15 0.15
16 0.15
17 0.15
18 0.15
2 0.03
3 -0.15
4 -0.15
5 -0.18
6 -0.15
7 -0.15
8 -0.15
9 -0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 1 acceptor
6 2 3 4 6 7 8 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
2

>  <PUBCHEM_CONFORMER_ID>
0009BB3F00000003

>  <PUBCHEM_MMFF94_ENERGY>
28.6559

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18412822469435389992
12932764 1 17561073744048383326
13024252 1 15430035457485007757
14144814 61 18409729551837145506
14325111 11 18410855447443713472
15219456 202 18059866008430429271
15669948 3 18271801371393848654
15775835 57 18409451370952683848
18186145 218 17967249776215118246
190213 19 17603587430324658278
19422 9 18334577932168463090
20528008 55 18412538821241813053
20645464 45 18059862740260808759
20645477 70 18340767048830502574
20871998 184 18201443639923905319
23402539 116 18273205396988498485
23463225 33 18337389349072641878
3248919 1 17313110773687668234
6333449 129 18343018896014804741
77779 3 18410295804868337174

>  <PUBCHEM_SHAPE_MULTIPOLES>
220.51
7
1.42
0.62
4.09
0.08
0
-0.07
-0.18
-0.24
-0.01
-0.01
0.01
-0.14

>  <PUBCHEM_SHAPE_SELFOVERLAP>
452.304

>  <PUBCHEM_SHAPE_VOLUME>
127.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
