6428985
 OpenBabel05082101313D

 33 34  0  0  1  0  0  0  0  0999 V2000
   -0.5462    0.1391    1.1075 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2500    0.3919   -1.0432 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1292    0.1017   -0.1831 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4340    1.0096   -0.0776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8713    0.6621   -1.2124 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4900   -1.3819   -0.4055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9383    0.4494    0.9839 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1586    0.4596   -0.4955 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5327    0.2938    0.6991 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1411    2.3413    0.6488 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0221    1.3301   -1.4715 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6613   -1.8666    0.0495 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6098   -1.0417    0.7504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4864   -2.3121   -1.0720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7694   -0.5762    1.7217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8499    0.1616   -2.1817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7740    1.7398   -1.3681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1003    1.4568    1.3793 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2982    0.8849    1.1950 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0310    2.9825    0.6745 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3507    2.9117    0.1515 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8340    2.1799    1.6885 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3628    1.9831   -2.0524 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9851    1.8494   -1.3876 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1915    0.4212   -2.0600 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9246   -2.9129   -0.0704 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4142   -1.5316    1.2876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6165   -2.0512   -2.1262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4594   -2.2829   -0.5766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1457   -3.3533   -1.0410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5934   -1.5861    1.3380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5025   -0.5918    2.7836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8383   -0.3605    1.6307 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  2  8  2  0  0  0  0
  3  1  1  1  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5  8  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6 12  2  0  0  0  0
  6 14  1  0  0  0  0
  7  8  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  1  0  0  0
  9 13  2  0  0  0  0
  9 19  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 12 13  1  0  0  0  0
 12 26  1  0  0  0  0
 13 27  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6428985

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
2
3
4
1

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.56
12 -0.15
13 -0.15
14 0.14
19 0.15
2 -0.57
26 0.15
27 0.15
3 0.42
4 0.14
5 0.06
6 -0.28
7 0.34
8 0.45
9 -0.29

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 2 acceptor
3 4 10 11 hydrophobe
5 1 3 5 7 8 rings
6 3 4 6 9 12 13 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
15

>  <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>
3

>  <PUBCHEM_CONFORMER_ID>
0062193900000004

>  <PUBCHEM_MMFF94_ENERGY>
42.4705

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.379

>  <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18341322284890290970
10863032 1 17022630762354068614
11471102 22 18339642235254551434
12423570 1 13408468842753929874
12491281 212 15482681194645001826
13172582 1 18340761559798533242
14617773 55 17698432561799307966
14648413 74 17530686515163648580
14817 1 12146761786290749814
14993402 34 18343011169273810758
15207287 21 17897148153175666859
15219456 202 17821736043455281545
15219459 52 18412819170942626998
15490181 7 18194405730007297300
15557651 10 18048062901403891204
15775835 57 18338792433093982092
16945 1 18342741835810845640
19010151 120 17773572975908695616
20201158 50 18042118765297273347
20511035 2 18186512211451061724
21501502 16 17822584862284643905
23559900 14 17096361727802491066
2748010 2 17980470170999444990
353137 74 17404290193239602476
430814 3 17829075404035648572
5084963 1 18113335327445089809
5337951 7 17749667381223256893
568465 68 18333729100628194722
63268167 104 18341320137395989530
77492 1 17346309376063029977
81228 2 17042334306986952056

>  <PUBCHEM_SHAPE_MULTIPOLES>
296.95
3.96
2.09
1.46
1.59
0.44
0.02
-0.24
0.7
-1.01
-0.28
0.55
-0.07
-0.09

>  <PUBCHEM_SHAPE_SELFOVERLAP>
623.603

>  <PUBCHEM_SHAPE_VOLUME>
168.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
