86114
 OpenBabel05082101303D

 34 35  0  0  1  0  0  0  0  0999 V2000
   -0.6280   -1.4118   -1.8980 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5649    0.1113    0.3603 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3973   -0.1111    1.4270 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3018   -1.4287    0.3026 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0006    0.4180    1.7607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0886   -1.5607    0.9967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4883    0.8418   -0.4705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6626    0.6962    0.1723 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9745    0.5451    0.1723 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3400   -2.0531   -1.0866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2003    1.5058   -1.7688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0290    1.1491   -0.1832 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0234   -0.5072    0.3775 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2899    1.8052   -0.1622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1356    0.0034    2.2218 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0133   -1.9786    0.9316 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0074    1.4850    2.0218 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4900   -0.1428    2.5657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9936   -2.2012    1.8820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8723   -1.9868    0.3631 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1169   -3.1245   -1.0479 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3113   -1.9292   -1.5693 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0270    2.5673   -1.6451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0753    1.4499   -2.4264 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6149    1.0156   -2.3097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0409    1.7213   -1.1153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4333    1.7897    0.6066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6942    0.2891   -0.3066 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9445   -0.9496    1.3759 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9802   -1.2942   -0.3769 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0300   -0.0765    0.3134 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3284    2.0908   -0.3035 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5730    2.6119   -0.2249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4935   -1.8111   -1.7097 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 34  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  7  1  0  0  0  0
  2  9  1  6  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  8  1  0  0  0  0
  3 15  1  1  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  4 16  1  1  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7  8  2  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  2  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 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
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
86114

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
2
4
7
1
6
3
5
8

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.68
10 0.28
11 0.14
12 0.14
13 0.14
14 -0.3
2 0.28
3 0.14
32 0.15
33 0.15
34 0.4
7 -0.28
8 -0.28
9 -0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 1 donor
7 2 3 4 5 6 7 8 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

>  <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>
0001506200000007

>  <PUBCHEM_MMFF94_ENERGY>
60.9748

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10702982 57 17988631999993425063
12423570 1 14619070933375199097
13024252 1 15213565845422252088
137420 1 16885496231615931467
141345 1 7848165943073825405
144361 1 18267284564704911591
14817 1 13651038463529838998
15557651 10 18266155293238354673
16945 1 18339091375581164971
20511035 2 18187940528663812796
20525323 117 17974838781653618160
22344851 262 18045219598789178688
23419403 2 17766043511850454799
2748010 2 18041288754345880576
369184 2 18041841838991564272
5084963 1 18338786836672337720
528886 8 18335128761434018409
68250623 7 17751094710593374361

>  <PUBCHEM_SHAPE_MULTIPOLES>
282.24
3.12
2
1.6
0.64
0.19
0.37
-1.11
-0.49
0.11
0.66
-0.33
0.29
0.22

>  <PUBCHEM_SHAPE_SELFOVERLAP>
600.947

>  <PUBCHEM_SHAPE_VOLUME>
163

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
