107035
 OpenBabel05082101313D

 40 43  0  0  1  0  0  0  0  0999 V2000
    0.3536   -1.4097    1.2872 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4464   -0.6391    0.0676 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3761    0.6587    0.0491 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8709   -0.3068   -0.3546 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7579    1.2641   -0.4081 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2001   -2.0027    0.1168 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3716    1.4767   -1.0363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8984    0.4226   -0.1997 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0486    1.4635    1.3120 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5032    1.8747    0.9884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6871   -2.1270    0.1594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3782   -0.8265    0.5918 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9561   -0.7872    0.6173 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1812   -0.8952   -1.7429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2006    0.2071   -1.7029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7490    1.6267    0.2549 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5818    1.7435   -0.9423 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -2.8597   -0.3072 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0667    2.5293   -1.0673 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3014    1.0661   -2.0455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0073    0.8799    2.2360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5440    2.3727    1.4533 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5687    2.9686    0.9362 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2090    1.5493    1.7551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9641   -2.9296    0.8526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0487   -2.4332   -0.8285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4622   -0.9560    0.4779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2022   -0.6645    1.6638 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9327   -0.3704    0.3478 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7491   -0.5163    1.6566 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0419   -1.8801    0.5972 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1198   -0.4907   -2.1372 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2839   -1.9854   -1.6899 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3937   -0.6985   -2.4760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0673    1.1332   -2.2736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5521   -0.5526   -2.1509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2383   -0.1132   -1.8533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4090    2.5552   -0.2165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8029    1.4883   -0.0142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7153    1.7600    1.3414 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  6  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4  5  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  5 17  1  6  0  0  0
  6 11  1  0  0  0  0
  6 18  1  6  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 12  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  9 10  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 12  1  0  0  0  0
 11 25  1  0  0  0  0
 11 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
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
107035

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
5
1
6
2
4
3
7

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
7
1 -0.3
11 0.09
18 0.1
2 -0.04
3 0.09
4 0.09
6 -0.05

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
3 4 13 14 hydrophobe
3 8 15 16 hydrophobe
7 1 2 3 6 8 11 12 rings
7 2 3 4 5 7 9 10 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
16

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
4

>  <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>
0001A21B00000006

>  <PUBCHEM_MMFF94_ENERGY>
69.2693

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.414

>  <PUBCHEM_SHAPE_FINGERPRINT>
10353120 184 18197795313865306053
10863032 1 18261391182643704980
12423570 1 13943044283644453748
12524768 44 17980212090324882847
12808571 1 15864366734700024910
13024252 1 12976742569976823678
13140716 1 18408323289207794873
13172582 1 18263082132500214624
13299463 15 18041006149792771111
13380536 237 18051955202630599424
144361 1 17902538182328350582
14761567 1 18335701585665115047
15775835 57 17968107394978731174
15852999 172 17906416121195438397
16945 1 18336268920653291660
20511035 2 18269268126805009980
21501502 16 18267024044926197290
21922407 69 14346069875747610301
22344851 262 16916484978960265140
22344851 341 18335701688775810090
22802520 49 18270129040098753991
2334 1 18263927802960351793
23402539 116 18057029225866215878
23419403 2 17836604825170940852
23559900 14 18339647733910183086
25 1 18119806911627116309
2748010 2 18336264651614022495
5084963 1 17967532414927454051
528886 8 18115028493837228421
5337951 7 18201444691763332248
53812653 166 18337951190813666257
81228 2 17699583441552533424

>  <PUBCHEM_SHAPE_MULTIPOLES>
323.4
3.63
2.22
1.38
0.25
0.17
-0.37
0.09
-0.34
0.25
0.44
-0.18
-0.05
0.32

>  <PUBCHEM_SHAPE_SELFOVERLAP>
706.268

>  <PUBCHEM_SHAPE_VOLUME>
182.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
