106866
 OpenBabel05082101313D

 34 35  0  0  1  0  0  0  0  0999 V2000
   -1.0121   -3.0590    0.3760 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0494    0.6959    0.3655 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3033    1.1015   -0.9357 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3042   -0.2475    0.5963 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0944   -0.1442    1.2591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1682   -0.9554   -0.7776 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1900   -0.1623   -1.6812 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3689   -0.0277    0.1057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7653    1.1739    0.3036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9339    1.8654   -0.4977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7488   -2.3858   -0.6150 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2692    0.8070   -0.8022 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0768   -0.3424    1.4216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0394    1.6806    0.8816 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2809    1.6204    0.9173 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9026    1.7394   -1.5907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0041   -0.7714    1.2564 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0034    0.3380    2.2414 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4773   -1.1516    1.4461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1449   -0.9900   -1.2801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7198    0.1415   -2.5943 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6546   -0.7741   -2.0150 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1858   -0.9867   -0.3934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1115    2.8872   -0.8070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2697   -2.8551   -1.4912 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3894    1.8273   -0.4224 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2673    0.3599   -0.8716 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8823    0.8586   -1.8242 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2484    0.5676    2.0071 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0543   -0.7997    1.2306 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5199   -1.0462    2.0455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9989    1.6514    1.9749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8799    1.0641    0.5477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2385    2.7138    0.5793 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2  8  1  0  0  0  0
  2 15  1  1  0  0  0
  3  7  1  0  0  0  0
  3 10  1  0  0  0  0
  3 16  1  6  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 17  1  1  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  6 20  1  6  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 23  1  0  0  0  0
  9 10  2  0  0  0  0
  9 14  1  0  0  0  0
 10 24  1  0  0  0  0
 11 25  1  0  0  0  0
 12 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
M  END
>  <PUBCHEM_COMPOUND_CID>
106866

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
3
12
1
2
13
6
9
5
7
4
11
8
10

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.57
10 -0.29
11 0.45
14 0.14
24 0.15
25 0.06
3 0.14
4 0.14
6 0.06
9 -0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.8

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <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>
2

>  <PUBCHEM_CONFORMER_ID>
0001A17200000001

>  <PUBCHEM_MMFF94_ENERGY>
40.8296

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
1 1 17981039717595410323
10702982 57 18341038627985726447
12138202 97 17846506919400458485
12423570 1 8996118192284271341
13024252 1 15141231084085828908
14817 1 15506875703058684422
14993402 34 18408322194244523741
15001771 113 17902792203811022543
15309172 13 18338240349365777449
15557651 10 17773581729152707033
15852999 172 17916600755564027421
15906896 17 18272087231769356999
16945 1 18272368719372311525
20645476 183 18412554188761483284
20653085 51 15123789556835910288
20711985 344 18199467842818346102
20871998 184 18337125543427687843
21524375 3 17916580908678856209
23419403 2 12028642459252601887
23559900 14 18131635548714611038
2748010 2 17758671148756898221
276578 36 18058171613756797633
305870 269 17839750266024377833
369184 2 18338218415252548936
427121 178 17772779116235091107
45790113 50 16733554801720868672
528862 383 17837200481321426779
68250623 7 17977681014557762149
81228 2 18198046161562026195
81539 233 18194404381804343165

>  <PUBCHEM_SHAPE_MULTIPOLES>
282.24
3.86
2.32
1.39
2.49
1.94
0.07
-1.66
-1.07
-1.53
0.12
0.31
-0.01
-0.56

>  <PUBCHEM_SHAPE_SELFOVERLAP>
586.003

>  <PUBCHEM_SHAPE_VOLUME>
160.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
