234907
 OpenBabel05082101313D

 42 43  0  0  1  0  0  0  0  0999 V2000
    3.8723   -2.6927   -0.5414 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8640   -2.7137    0.4933 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6311    1.8104    0.4824 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6365    1.8165   -0.4509 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2660    1.8977    1.9863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2720    1.9313   -1.9530 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5094    0.5902    0.2052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5112    0.5889   -0.1952 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4788    1.9350    2.9122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4851    2.0395   -2.8732 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4724    0.6794   -0.7739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4743    0.6579    0.7855 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3042   -0.5521    0.9452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3027   -0.5394   -0.9554 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2737   -0.4340   -1.0271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2721   -0.4622    1.0189 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1056   -1.6656    0.6922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1006   -1.6596   -0.7222 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0904   -1.6065   -0.2939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0854   -1.6210    0.2650 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2176    2.7115    0.2515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2248    2.7120   -0.2028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2981    2.8276    2.1384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3936    1.0969    2.3288 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3640    1.1223   -2.3200 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3195    2.8478   -2.0815 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1804    2.7165    2.6027 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1538    2.1683    3.9320 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0193    0.9872    2.9591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1551    2.2680   -3.8923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0691    1.1176   -2.9224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1474    2.8492   -2.5499 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6308    1.5904   -1.3425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6360    1.5585    1.3695 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5382   -0.6570    1.7037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5380   -0.6294   -1.7168 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0387   -0.3743   -1.7965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0374   -0.4185    1.7892 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9544   -2.5783    1.2623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9470   -2.5615   -1.3087 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4978   -2.4748   -1.2536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4901   -2.5104    1.2094 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  1 41  1  0  0  0  0
  2 20  1  0  0  0  0
  2 42  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3 21  1  6  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4 22  1  1  0  0  0
  5  9  1  0  0  0  0
  5 23  1  0  0  0  0
  5 24  1  0  0  0  0
  6 10  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7 11  2  0  0  0  0
  7 13  1  0  0  0  0
  8 12  2  0  0  0  0
  8 14  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 15  1  0  0  0  0
 11 33  1  0  0  0  0
 12 16  1  0  0  0  0
 12 34  1  0  0  0  0
 13 17  2  0  0  0  0
 13 35  1  0  0  0  0
 14 18  2  0  0  0  0
 14 36  1  0  0  0  0
 15 19  2  0  0  0  0
 15 37  1  0  0  0  0
 16 20  2  0  0  0  0
 16 38  1  0  0  0  0
 17 19  1  0  0  0  0
 17 39  1  0  0  0  0
 18 20  1  0  0  0  0
 18 40  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
234907

>  <PUBCHEM_CONFORMER_RMSD>
0.8

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2
4

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 -0.53
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 0.08
2 -0.53
20 0.08
3 0.14
33 0.15
34 0.15
35 0.15
36 0.15
37 0.15
38 0.15
39 0.15
4 0.14
40 0.15
41 0.45
42 0.45
7 -0.14
8 -0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 donor
1 10 hydrophobe
1 2 donor
1 9 hydrophobe
4 3 4 5 6 hydrophobe
6 7 11 13 15 17 19 rings
6 8 12 14 16 18 20 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
20

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <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>
3

>  <PUBCHEM_CONFORMER_ID>
0003959B00000002

>  <PUBCHEM_MMFF94_ENERGY>
61.5386

>  <PUBCHEM_FEATURE_SELFOVERLAP>
35.522

>  <PUBCHEM_SHAPE_FINGERPRINT>
11578080 2 18410844469307812760
12202030 40 18338783572439378088
12506688 2 18272092690583067378
12633257 1 17488485030334004603
12714826 92 18262516966359622662
133893 2 16914497143990290632
13533116 47 18057609978807797435
14178342 30 17265244849306649611
14787075 74 17914624001773388352
14817 1 10994873324345447880
14863182 85 17475795832599142499
15375462 189 18272663371519728538
15664445 248 17460026499462983605
16945 1 18338522923790760249
17492 54 17171537789644505228
1813 80 17895205436430305319
20291156 8 18410865360028233798
20645476 183 17173479174606697574
20645477 70 17101151505279839691
20691752 17 17894905282530106787
21731516 1 18186795872576636451
22445834 79 18057329589961316779
23402539 116 16660649548811279076
23419403 2 18199442468204360696
23557571 272 18043223839061022684
23598288 3 17487911003565279400
25222932 49 16192543734927969807
2748010 2 18266150946747041501
298252 57 16594488411962823284
7364860 26 17559394871154451368
81228 2 17897133932829249933
8509985 295 17773901764941335579

>  <PUBCHEM_SHAPE_MULTIPOLES>
399.85
5.56
2.95
2.24
0.03
0.67
-0.08
5.13
0.06
-0.07
0.08
0.03
-2.16
1.42

>  <PUBCHEM_SHAPE_SELFOVERLAP>
845.682

>  <PUBCHEM_SHAPE_VOLUME>
224

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
