118088
 OpenBabel05082101313D

 32 33  0  0  1  0  0  0  0  0999 V2000
   -1.5608   -0.7663   -0.1909 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0344    0.9974   -0.4243 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5319   -0.9803    0.3194 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7180   -0.8852   -1.0139 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0256    0.4588   -0.0539 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9346   -0.0511   -1.5328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5630   -0.0411   -0.8971 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9980    1.5106    0.2535 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6668   -1.0378    1.5707 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5883   -2.0599    0.4415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2546    1.2410   -0.1606 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4131    2.7438    0.9806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7572   -0.1252   -0.0243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7063   -1.0047    0.7321 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5563   -1.8319   -1.5399 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0325    0.7225    0.2838 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7133    0.7015   -2.2974 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7934   -0.6296   -1.8895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9327    0.1878   -1.9045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0712   -0.2538    1.7334 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3039   -1.0036    2.4646 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1253   -1.9912    1.6134 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2202   -1.8963    1.3219 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2576   -2.1087   -0.4222 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1278   -3.0496    0.5396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0182    1.9900    0.0116 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5708    3.4230    1.1477 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1730    3.2845    0.4077 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8346    2.4845    1.9569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2909   -1.2366    1.7161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8924   -1.9211    0.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6561   -0.4800    0.8697 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 13  1  0  0  0  0
  2 13  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 15  1  6  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 16  1  1  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7 11  1  0  0  0  0
  7 19  1  6  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 20  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
 10 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
 12 29  1  0  0  0  0
 13 14  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>
118088

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.43
11 -0.29
12 0.14
13 0.66
14 0.06
2 -0.57
26 0.15
5 0.12
7 0.42
8 -0.25

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.6

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

>  <PUBCHEM_CONFORMER_ID>
0001CD4800000008

>  <PUBCHEM_MMFF94_ENERGY>
45.9862

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10130415 120 18264487274211822425
10922049 32 18051696847647972680
11067466 332 18115036327925888309
11086676 242 18196667210777501345
11680611 10 18126303942556532704
11769659 78 17749949938637585058
12326174 3 18272655683533530388
12423570 1 15363101690337197696
12932764 1 18410298042678297375
14128692 85 17750519468554639886
14817 1 11690947825368671226
15001771 113 17972885760975946474
16945 1 18340755052907216628
17841504 4 18410852153267127107
20233049 118 18046902676276836973
20539784 86 18339366378295458977
20645477 70 18342171207163034655
20653091 64 18409454678077670633
21524375 3 17554035933096079648
22344851 341 17983294017269966042
23380061 451 18335148582961296819
23419403 2 15877780669448395228
2748010 2 17914612761427029276
305870 269 18125423453018215552
5337951 7 18262811790189589466
53812653 166 18264494055843870064
7364860 26 18341046397560459442
74978 22 18342453738522052863
81228 2 17553208705204399496

>  <PUBCHEM_SHAPE_MULTIPOLES>
276.37
4.38
2.15
1.25
5.1
1
0
-1.18
-0.41
-1.43
-0.81
-0.43
-0.14
0.32

>  <PUBCHEM_SHAPE_SELFOVERLAP>
580.164

>  <PUBCHEM_SHAPE_VOLUME>
158.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
