109244
 OpenBabel05082101313D

 30 31  0  0  1  0  0  0  0  0999 V2000
    0.6460   -1.6260   -0.4461 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2005   -0.5508    0.0192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6766    0.2414   -1.2184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4401   -1.2370    0.6436 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5135    0.3067    1.0976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7826    1.2444   -0.9030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5672   -0.2612    0.9774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9765    0.5649   -0.2383 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9314    0.7658    0.7208 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6110   -0.2613   -0.1298 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9724   -1.3376   -0.5996 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9692    2.1506    0.0764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0489   -0.4689   -1.9707 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1575    0.7440   -1.7151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1511   -1.7936    1.5442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8202   -1.9991   -0.0511 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6245   -0.3216    1.9943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0934    1.1623    1.4117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1114    1.7281   -1.8300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3992    2.0404   -0.2551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2587    0.4066    1.7898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4351   -0.8195    1.3466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7143    1.3191    0.0578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4690   -0.0903   -0.9679 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5012    0.8462    1.6568 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6738   -0.1482   -0.3226 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4708   -2.1219   -1.1522 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0050    2.4848   -0.0541 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4967    2.1748   -0.9079 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4647    2.8870    0.7112 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 11  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4  7  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  9  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6  8  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7  8  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
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
  9 25  1  1  0  0  0
 10 11  2  0  0  0  0
 10 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
109244

>  <PUBCHEM_CONFORMER_RMSD>
0.4

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
7
1 -0.36
10 -0.29
11 -0.07
2 0.28
26 0.15
27 0.15
9 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
6 1 2 5 9 10 11 rings
6 2 3 4 6 7 8 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <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>
0001AABC00000004

>  <PUBCHEM_MMFF94_ENERGY>
22.9952

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.225

>  <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 17530971301886704441
11031198 65 18131633417118569841
12326174 3 17845659136032884254
12423570 1 13677093874104489178
12524768 44 18261107512854316517
12696612 119 17823413971330094316
12932764 1 18260271840967521483
13839132 238 18115020797387644477
14648413 74 18408602565235355896
15219456 202 18409169925982708953
15775835 57 17203323437879122793
16945 1 18341337703596075755
17834069 17 18129389356972913709
17844478 74 18334307456650385953
18175812 5 18333734645420410775
19973954 147 18410013225753014425
20201158 50 18339923718763200114
20645464 45 18260820514433566777
21130352 189 18340202982100707232
21501502 16 18339920536197779999
21947302 44 18411410692109871728
23388829 49 17400648615271639767
2748010 2 18338236093000069252
369184 2 16950829393032502969
5084963 1 18059282236454217215
528886 8 18272928328062742338
63268167 104 17703784803972139856

>  <PUBCHEM_SHAPE_MULTIPOLES>
241.09
4.03
1.71
1.12
0.82
0.32
-0.01
0.63
-0.19
-0.73
0.15
0.23
0.04
0.71

>  <PUBCHEM_SHAPE_SELFOVERLAP>
490.379

>  <PUBCHEM_SHAPE_VOLUME>
138.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
