95632
 OpenBabel05082101313D

 33 34  0  0  1  0  0  0  0  0999 V2000
    1.0211    0.5398   -1.0166 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8784   -1.6769   -0.0010 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6385    1.1332    0.1299 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0771    0.0733    1.1547 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1405   -1.3314    0.5631 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2690   -0.6590   -0.8033 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8596    1.8990   -0.4062 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6938    2.1634    0.7647 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2530   -1.5537   -0.4551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1584   -0.3670   -0.3789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0929    0.0672   -1.3203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5394   -0.5318    0.9536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4050    0.3361   -0.9303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8514   -0.2631    1.3438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7841    0.1708    0.4018 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3475    0.0488    1.9744 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0315    0.3424    1.6234 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3122   -2.0354    1.3861 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1951   -1.1212   -1.7954 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3976    2.4171    0.3949 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5623    1.2308   -0.9132 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5547    2.6422   -1.1526 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2098    2.7561    1.5282 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2972    2.8465    0.0049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1687    1.7026    1.2472 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2265   -1.2651   -0.0477 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2958   -2.6133   -0.7312 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0820   -1.0088   -1.3877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8089    0.2020   -2.3607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8355   -0.8716    1.7072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1311    0.6746   -1.6636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1470   -0.3922    2.3808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8055    0.3801    0.7056 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  6  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  4  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 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5  9  1  0  0  0  0
  5 18  1  1  0  0  0
  6 10  1  0  0  0  0
  6 19  1  6  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 29  1  0  0  0  0
 12 14  2  0  0  0  0
 12 30  1  0  0  0  0
 13 15  2  0  0  0  0
 13 31  1  0  0  0  0
 14 15  1  0  0  0  0
 14 32  1  0  0  0  0
 15 33  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
95632

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.56
10 -0.14
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 -0.15
2 -0.56
29 0.15
3 0.28
30 0.15
31 0.15
32 0.15
33 0.15
5 0.28
6 0.7

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 2 acceptor
3 3 7 8 hydrophobe
6 1 2 3 4 5 6 rings
6 10 11 12 13 14 15 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>
1

>  <PUBCHEM_CONFORMER_ID>
0001759000000008

>  <PUBCHEM_MMFF94_ENERGY>
50.9156

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.397

>  <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18201153261147479014
104564 63 18055359028742976288
10980938 120 18340764931273942560
11031198 65 18336829796132422732
11086676 242 18129956563223309360
11471102 22 18333725814656355443
12932764 1 17821726130887222187
13296908 3 17603304860352872195
13380535 21 18264214779938076182
13538477 17 17346310544542210479
15219456 202 18040716982608721965
15653759 3 17458063746573918283
15775835 57 18270679891113712133
16945 1 18188197711294804838
17357990 137 17417546764507245521
1813 80 17843701967081735694
18186145 218 18113891625047895261
19049666 15 17678443187155906285
20201158 50 18187079503769464987
20279233 1 17313095371913813267
20339313 130 18272377434087925422
20559304 39 17917711296731090425
20645476 183 17560516317528354847
20715346 28 17821445776854485495
21041028 32 18269282278801761416
21130352 189 18411133598041877594
21501502 16 18264483052238235219
21524375 3 17905041804975927056
21639500 275 18269822255006582957
21730867 7 18260270784294523872
22112679 90 17274824640436550249
23175994 123 18191310381653255158
23402539 116 13901609785041560915
23526113 38 17825940434223237375
23557571 272 17459194143665064897
23559900 14 16877939387388988070
23598291 2 18060695091942933063
25 1 18267590285183685644
2748010 2 17822288011214211607
31174 14 18264498450022773057
3286 77 18408604764711999783
4175511 71 18201163156836479488
6049 1 17822010891413460333
63268167 104 18272366511717072904
74978 22 18201999971005324871
77492 1 17561362885494199111
81228 2 17617936933599114344

>  <PUBCHEM_SHAPE_MULTIPOLES>
296.95
5.75
1.79
1.27
2.83
0.52
-0.05
-0.1
0
-1.99
-0.09
0.55
0.01
0.12

>  <PUBCHEM_SHAPE_SELFOVERLAP>
617.446

>  <PUBCHEM_SHAPE_VOLUME>
168.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
