86848
 OpenBabel05082101313D

 35 36  0  0  1  0  0  0  0  0999 V2000
   -1.8841    0.9795   -0.1697 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1126   -0.3604    0.4727 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4840   -0.5528   -0.2433 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5385    0.9505   -0.6259 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7699    0.2518   -0.6569 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4174    0.7660    1.5005 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2122    1.1852   -1.3888 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3926    1.6736    0.7318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5029   -1.5880    1.1181 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6477   -1.0167    0.6553 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4732   -1.5092   -1.4533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8060    0.1364    0.5109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3153   -0.9156   -0.4513 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4206    1.2643   -1.1891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0954   -0.4952   -1.3862 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8889    0.3735    2.4084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4701    1.3182    1.8240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1016    2.2345   -1.3719 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3178    0.8920   -2.4391 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0027    2.6914    0.6254 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3526    1.7427    1.2540 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2968   -2.1839    1.5769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1687   -1.3962    1.9577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9653   -2.2625    0.3966 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5410   -2.0747    0.9200 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6017   -0.9050    0.1265 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7434   -0.4670    1.5939 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7186   -1.2870   -2.2099 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4417   -1.4829   -1.9664 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2979   -2.5405   -1.1261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4851   -0.1958    1.4899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6583    0.7891    0.7402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2103   -1.3890   -0.0329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5940   -0.4653   -1.4110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6157   -1.7217   -0.6673 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 12  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  9  1  1  0  0  0
  3  4  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 14  1  6  0  0  0
  5  7  1  0  0  0  0
  5 15  1  6  0  0  0
  6  8  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
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 13  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
86848

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
5
4
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
3
1 -0.56
12 0.28
5 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <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>
0001534000000005

>  <PUBCHEM_MMFF94_ENERGY>
72.8264

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10702982 57 12758305824496191816
11769659 78 18337664235311148627
12423570 1 13223341321195685292
12725867 57 17967524675296199204
13024252 1 17039844527583772022
13380536 243 16732699449993327218
137420 1 12013884874382562840
14128692 85 18338807718755858031
16945 1 18201435835567011868
20653091 64 18343584035942773712
21501502 16 18339923839069744275
23419403 2 18051095204460671904
241688 4 17968654913136036077
2748010 2 17894901910943998949
29004967 10 17774434971692466730
5084963 1 18334570248440230981
528886 8 17604437279882920089
5337951 7 18342747341974743587
68250623 7 18196637717337364562

>  <PUBCHEM_SHAPE_MULTIPOLES>
261.66
3.61
1.68
1.4
2.95
0.07
-0.06
0.86
-0.04
-0.56
0
-0.34
0.03
0.17

>  <PUBCHEM_SHAPE_SELFOVERLAP>
543.889

>  <PUBCHEM_SHAPE_VOLUME>
156.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
