12082921
 OpenBabel05082101313D

 31 31  0  0  1  0  0  0  0  0999 V2000
   -2.3945   -0.5254    0.3303 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5398    1.3688   -0.6497 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0368    0.9765    0.3570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0817   -0.0707    0.6522 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2250   -1.5099    0.1532 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4512    0.9222   -1.1342 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2767    0.7024    1.2411 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5637    2.4074    0.6979 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0989   -1.5531   -1.0746 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6295   -0.4708   -1.6583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3903    0.3567    0.0347 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8064   -2.3932    1.2622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6820   -0.2108   -0.2117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2685   -0.0809    1.7356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7020   -2.0146   -0.1470 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3955    1.4662   -1.2669 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7214    1.4293   -1.7759 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0260    1.4954    1.1311 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0013    0.6541    2.3005 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7806   -0.2308    0.9773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0247    2.8878   -0.0875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0094    2.4265    1.6317 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4237    3.0741    0.8414 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2767   -2.5260   -1.5265 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2151   -0.5935   -2.5650 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7822   -2.0477    1.6111 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1311   -2.4224    2.1243 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9323   -3.4243    0.9114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3816   -0.9907    0.1004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6383   -0.1950   -1.3049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0312    0.7507    0.1764 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 13  1  0  0  0  0
  2 11  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  4 11  1  0  0  0  0
  4 14  1  1  0  0  0
  5  9  1  0  0  0  0
  5 12  1  0  0  0  0
  5 15  1  6  0  0  0
  6 10  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
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 10  2  0  0  0  0
  9 24  1  0  0  0  0
 10 25  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
12082921

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.43
10 -0.29
11 0.66
13 0.28
2 -0.57
24 0.15
25 0.15
4 0.06
5 0.14
6 0.14
9 -0.29

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.8

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

>  <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>
00B85EE900000009

>  <PUBCHEM_MMFF94_ENERGY>
34.6142

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10702982 57 17624931210483811560
12138202 97 17901687164760615054
12326174 3 18202272589627439819
12423570 1 10569092360316406724
13024252 1 16532522621134008048
14128692 85 17827083896145832238
14817 1 14134065200370171358
16945 1 17986971810571226885
18185500 45 17397004365332475774
21524375 3 17911786187599307857
23211744 25 18264231169396030183
23419403 2 17321223898190614910
241688 4 18056502568038240744
2748010 2 18269549434309858877
5084963 1 18337686264203385806

>  <PUBCHEM_SHAPE_MULTIPOLES>
255.8
3.37
2.25
1.39
4.09
0.18
-0.21
-0.19
-0.25
-0.84
0.6
-0.9
0.29
0.3

>  <PUBCHEM_SHAPE_SELFOVERLAP>
512.269

>  <PUBCHEM_SHAPE_VOLUME>
150.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
