118201
 OpenBabel05082101313D

 32 32  0  0  0  0  0  0  0  0999 V2000
    1.8647    0.0207   -0.1530 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1614   -2.0151    0.6958 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5291    1.2078    0.1607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0022    1.6351    0.4511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3898   -0.3231    0.1015 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3394    1.8478    1.2662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0925    1.7852   -1.2034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4423   -1.1350   -0.1528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0290    0.7278   -0.1495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7497   -0.5509   -0.4256 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9592   -0.8975    0.2607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4430   -2.6385   -0.2386 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2318   -0.3928   -0.0597 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1210    0.7285   -0.5535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1752    2.6560    0.0877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1884    1.6609    1.5336 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4013    1.9210    1.0191 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0162    2.8792    1.4568 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2452    1.3001    2.2112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6427    1.3204   -2.0302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3005    2.8616   -1.2467 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9730    1.6811   -1.4206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0241    1.1190   -0.3357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5271   -1.1790   -0.8495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5769   -3.0746    0.7567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5200   -3.0272   -0.6786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2476   -3.0160   -0.8804 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4729   -0.6239    0.9840 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3861   -1.2860   -0.6753 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1757    0.4452   -0.4975 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8776    0.9848   -1.5899 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9658    1.6341    0.0422 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 13  1  0  0  0  0
  2 11  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  9  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  8  2  0  0  0  0
  5 11  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  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 10  1  0  0  0  0
  8 12  1  0  0  0  0
  9 10  2  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 13 14  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
118201

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
2
10
8
5
13
6
19
9
14
1
7
11
18
3
12
16
17
4
15

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.43
10 -0.15
11 0.71
12 0.14
13 0.28
2 -0.57
23 0.15
24 0.15
3 0.14
4 0.14
5 -0.12
8 -0.14
9 -0.29

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.4

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <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>
1

>  <PUBCHEM_CONFORMER_ID>
0001CDB900000008

>  <PUBCHEM_MMFF94_ENERGY>
38.7087

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
11132069 177 18411414029732035888
12423570 1 17469597408880207561
13024252 1 15068628175372647821
13027679 85 18270964673336676985
13380535 220 18191586569377128831
14128692 85 18266462198737231621
14614273 12 18261384499611204612
14993402 34 18409162199737483277
15669948 3 18412257359287550622
15775835 57 18334863762342245124
16945 1 18340757208943843577
193761 8 17979632660850582385
21501502 16 18196368126324080922
2334 1 17834669779226880227
23402539 116 18343010082520614470
23552423 10 18118679061646566781
23557571 272 18199484314698343606
23559900 14 18343865533454656136
241688 4 18194116558665262395
2748010 2 17907564071622647107
353137 74 18336263453270674056
528886 8 18186235147368717100
537710 114 18409732850266683157
53812653 8 18339080384844250339
75552 356 18412266150763423518

>  <PUBCHEM_SHAPE_MULTIPOLES>
276.37
4.86
2.41
0.92
4.33
0.7
-0.01
-0.24
0.92
-0.91
-0.19
0.1
-0.37
-0.33

>  <PUBCHEM_SHAPE_SELFOVERLAP>
560.617

>  <PUBCHEM_SHAPE_VOLUME>
161.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
