109261
 OpenBabel05082101313D

 34 35  0  0  1  0  0  0  0  0999 V2000
   -2.8098   -1.6843   -0.1303 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5046   -0.1804   -0.8311 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3036   -0.7885    0.3790 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7962    0.4900   -0.2869 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6482    0.3394    1.4008 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3270    0.9669   -1.4846 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1238    1.6529    0.8120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4054    1.5506    0.7606 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5601   -1.5333   -0.0738 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7288    1.9256   -0.3708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7476   -0.5264    0.2695 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2783   -2.1477    1.1245 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2048   -2.6076   -1.0981 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0889    2.5429   -0.4707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7701   -0.9339   -1.5782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3392   -1.5131    0.8972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3370    0.9873   -1.1031 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7192    0.4466    1.6004 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1682    0.1378    2.3660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2586    1.4999   -2.2423 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2085    0.5519   -1.9842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7995    1.3217    1.7581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8230    2.5272    0.4844 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2674   -0.8415   -0.5461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4833   -0.1536    1.0025 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6110   -2.8050    1.6930 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1288   -2.7534    0.7911 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6826   -1.3999    1.8110 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3910   -3.2495   -0.7439 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0695   -3.2504   -1.2984 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9156   -2.1753   -2.0604 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8427    1.7998   -0.7490 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3942    2.9942    0.4793 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0825    3.3331   -1.2279 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  6  1  0  0  0  0
  2 15  1  6  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  3 16  1  1  0  0  0
  4  8  1  0  0  0  0
  4 11  1  0  0  0  0
  4 17  1  6  0  0  0
  5  7  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6 10  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  2  3  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 24  1  0  0  0  0
 10 14  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
 14 34  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
109261

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
6
8
4
10
2
3
1
9
7
5

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.57
10 -0.28
11 0.45
14 0.14
25 0.06
4 0.06
5 0.14
6 0.14
7 -0.28
8 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

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

>  <PUBCHEM_CONFORMER_ID>
0001AACD00000004

>  <PUBCHEM_MMFF94_ENERGY>
83.9272

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18119245309802607516
10702982 57 17541936928613243444
12423570 1 15689066038222545788
13024252 1 14206228265861828280
13380537 58 16822480871171297354
14817 1 12007472109994193076
15001771 113 18268444433623954511
15490181 7 17692796495391701549
16945 1 18115018744150625304
20511035 2 17987504945057228425
20645476 183 16956200688007970364
20645477 70 18338513157948077199
21501502 16 18412543219763220701
22344851 341 17985859053169734785
23419403 2 17691635166173183265
2748010 2 17909828734831832879
369184 2 17188675460674743986
528862 383 18337382863429243386
68250623 7 18340219509029588217
7364860 26 18412269458120362917
81228 2 17764305046501159107

>  <PUBCHEM_SHAPE_MULTIPOLES>
282.24
3.14
2.93
1.28
2.97
0.08
-0.01
-0.93
0.45
-1.62
-0.48
0.3
0.23
0.3

>  <PUBCHEM_SHAPE_SELFOVERLAP>
586.051

>  <PUBCHEM_SHAPE_VOLUME>
162.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
