62654
 OpenBabel05082101303D

 29 29  0  0  0  0  0  0  0  0999 V2000
   -5.3160   -0.7853   -0.4858 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4693   -0.0498   -0.0691 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9957    0.1769   -0.0342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7608    0.6010    0.0321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2343    0.8277    0.0680 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4862    1.4705   -0.1467 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -0.9046    0.1117 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9035   -0.9181   -1.2652 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0026   -0.6607    1.2406 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1079    1.6825   -0.1136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2513   -0.6925    0.1448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0177   -0.4779    0.2338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5122   -0.2696    0.2834 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9743    0.9186   -0.1886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5515    1.3216   -0.8589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4793    1.5034    0.8971 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1487    2.3243   -0.2607 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5032   -1.9201    0.2013 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5098   -1.9379   -1.1953 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9957   -0.9851   -1.3142 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5504   -0.4860   -2.2081 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7207   -0.0434    2.1009 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0958   -0.7250    1.2168 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6131   -1.6703    1.4102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2792    2.6942   -0.2020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8639   -1.5789    0.2608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8274   -1.1638   -0.6010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7608   -0.9813    1.1738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8659    0.3854    1.0988 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2  3  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  2 14  1  0  0  0  0
  3  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  4 10  2  0  0  0  0
  4 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6 10  1  0  0  0  0
  6 17  1  0  0  0  0
  7 11  2  0  0  0  0
  7 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 26  1  0  0  0  0
 12 13  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
M  END
>  <PUBCHEM_COMPOUND_CID>
62654

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.57
10 -0.15
11 -0.15
12 0.06
13 0.45
17 0.15
18 0.15
2 0.14
25 0.15
26 0.15
29 0.06
3 -0.14
4 -0.14
5 0.14
6 -0.15
7 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <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>
2

>  <PUBCHEM_CONFORMER_ID>
0000F4BE00000007

>  <PUBCHEM_MMFF94_ENERGY>
30.9038

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 12468357963968902091
11401426 45 18410568496563035585
11471102 20 18335983159510365573
11543360 7 15213598834897331986
11806522 49 18412263951982838853
12032990 46 18341619183089202412
13675066 3 17561363967810211425
13690532 89 18334856112673064707
13760787 5 17458637678663919304
13862211 1 18409163303196360267
14115302 16 17749118819547609215
14123238 8 11815895661171674955
14251717 144 18411420626538129855
14252887 29 18060144219263636670
14911166 2 18260274061391565502
14993402 34 17313396625188594022
15848700 24 18412547604492170516
16945 1 18336549313762571240
19026448 4 17060338466247057576
19026448 5 16515687693489484108
200 152 18343579651493190801
20281475 54 18263929843296703232
20645477 70 18410013281750866375
20871998 22 18271249313587863478
21501925 9 18410852166015047880
221490 88 18046354295052709891
23402539 116 18412819175590788157
23402655 69 18334852789085925973
23559900 14 10737293437805664002
29717793 49 18059855078424294413
32948 21 17168132413276086285
4047638 21 11818995188476272086
42 15 16845579694757013151
449060 50 17275095155115573112
5104073 3 18339365270652846289
7364860 26 18270686505738322916
8809292 202 18041285469107622443

>  <PUBCHEM_SHAPE_MULTIPOLES>
261.66
8.94
1.35
0.89
7.47
0.47
0
-3.64
0.38
-0.19
0.07
-0.87
-0.2
-0.04

>  <PUBCHEM_SHAPE_SELFOVERLAP>
527.612

>  <PUBCHEM_SHAPE_VOLUME>
153.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
