93009
 OpenBabel05082101313D

 34 35  0  0  1  0  0  0  0  0999 V2000
   -1.6454   -0.7032   -0.6599 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6777    1.3403   -0.3507 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3205    0.4005    0.3633 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8189    0.4410   -0.0649 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7889   -1.0622   -0.4501 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3807   -0.1226   -0.9268 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2952   -0.7443    1.4154 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6229   -1.1602   -1.4633 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3015   -1.7561    0.8416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2839    1.6886    0.8901 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1476    1.3851   -1.2394 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8241    0.7851    1.0523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5942    0.1376   -0.1417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5378   -0.6295    0.7342 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7269   -1.4721   -0.8322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5181    0.6673   -1.6753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6877   -1.2011    1.5539 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6185   -0.3966    2.4030 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9637   -0.8842   -2.4670 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2014   -2.1691   -1.5244 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1263   -1.9243    1.5420 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8346   -2.7270    0.6452 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4160    2.1776    1.5776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4790    2.4094    0.0901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1865    1.5247    1.4841 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1853    1.2420   -1.5629 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5255    1.2484   -2.1258 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0351    2.4317   -0.9341 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6826    0.2249    1.9787 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8479    0.5837    0.7161 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7663    1.8473    1.3154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0581   -0.8607    1.6873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8535   -1.5475    0.2314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4296   -0.0239    0.9198 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 13  1  0  0  0  0
  2 13  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 10  1  1  0  0  0
  4  5  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 15  1  6  0  0  0
  6  8  1  0  0  0  0
  6 16  1  6  0  0  0
  7  9  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 14  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
93009

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
13 0.66
14 0.06
2 -0.57
6 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <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>
1

>  <PUBCHEM_CONFORMER_ID>
00016B5100000002

>  <PUBCHEM_MMFF94_ENERGY>
67.2627

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10922049 32 18116164427125018516
11680611 10 17979648835454754961
12423570 1 15936680515211163462
12491281 212 17345756437657322464
13024252 1 17900246800665816480
13571099 52 18335131025092870712
15775835 57 18130783511862857305
16945 1 18336260257746414758
20653091 64 18263369088002965970
23419403 2 16254414945600444339
2748010 2 16767329444972937126
5084963 1 18336271158653142700
528886 8 17560802168728566942
5337951 7 18335150799154067018
68250623 7 18052830147851687274

>  <PUBCHEM_SHAPE_MULTIPOLES>
276.37
4.16
1.64
1.38
3.27
0.06
0.04
0.57
-0.4
-0.44
-0.09
-0.45
-0.12
-0.01

>  <PUBCHEM_SHAPE_SELFOVERLAP>
580.917

>  <PUBCHEM_SHAPE_VOLUME>
162

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
