62566
 OpenBabel05082101303D

 39 41  0  0  1  0  0  0  0  0999 V2000
    0.3678   -1.3406    0.1262 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3622    0.0263    0.1287 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3784   -0.7709   -0.9108 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7982    0.6486   -0.6807 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6868   -0.2373   -0.5944 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6464   -2.3753   -0.3606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9953   -1.6816   -0.2090 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8508   -0.6621   -0.5082 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8237    1.3828    0.1069 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9440   -1.7403    1.4736 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9370    0.4715    0.5154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7645    0.7403   -0.1628 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7306    2.6951    0.3339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9629    0.6859    1.3500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4123    2.1576   -0.6082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4389    0.4377    1.1379 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2413   -1.1543   -1.9286 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5080    1.1676   -1.6011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5497   -0.1869   -1.6834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6164   -3.3180    0.1958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4773   -2.6217   -1.4157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7612   -2.1290   -0.8499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3111   -1.8061    0.8291 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4443   -0.3937   -1.3923 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2612   -1.6016   -0.1269 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1729   -2.2192    2.0912 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7547   -2.4680    1.3714 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2782   -0.8987    2.0787 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9117    0.9665    0.4369 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8411    0.1361    1.5466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7086    0.4564   -0.6450 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8890    3.2746   -0.0288 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5008    3.2180    0.8907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1238    1.0737    1.9315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8095    1.3362    1.6088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2385   -0.2991    1.7294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5279    2.5437   -0.0928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2407    2.8412   -0.3916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2256    2.1960   -1.6865 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  6  1  0  0  0  0
  1 10  1  1  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2 16  1  1  0  0  0
  3  4  1  0  0  0  0
  3  8  1  0  0  0  0
  3 17  1  6  0  0  0
  4  9  1  0  0  0  0
  4 18  1  6  0  0  0
  5  7  1  0  0  0  0
  5 12  1  0  0  0  0
  5 19  1  6  0  0  0
  6  7  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 11  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 11  1  0  0  0  0
  9 13  2  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
62566

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
11 0.14
13 -0.3
32 0.15
33 0.15
4 0.12
9 -0.25

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
3 12 14 15 hydrophobe
7 1 2 3 4 5 6 7 rings
7 1 2 3 4 8 9 11 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
15

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

>  <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>
0000F46600000002

>  <PUBCHEM_MMFF94_ENERGY>
47.8468

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.512

>  <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18269551800789444188
10967382 1 18267583511576791084
12202030 40 14996552945993352779
12423570 1 10830896120275899834
12491281 212 18269847552242383776
12654215 9 18119525431912385228
13140716 1 18337674225441892185
13172582 1 18411139091183749313
14648413 74 18343307006563026438
15490181 7 18335415772839753775
15775835 57 18335425659749045549
16945 1 18339640156680349118
18186145 218 18130514041266920044
18219364 16 18338239267355869625
19973954 147 18268993270330769396
20233049 118 18118970191604471988
20510252 161 17979352289353497379
20525323 117 18056475294911417567
21041028 32 17331698846699825011
21501502 16 18268149949339107796
21524375 3 18411419552574545375
22094290 62 18411982442551535264
22344851 341 18410288159547177202
2334 1 18121781891770731333
23402539 116 17983844859753207063
23419403 2 15743134552762822743
23559900 14 18342747278753183326
25 1 18194686968918906501
2748010 2 18266180710923033487
305870 269 18261948548844248866
3060560 45 18198899206697172189
353137 74 18122329435966599215
5084963 1 18265048209672568678
5255222 1 18260822657527237109
528886 8 18272653398505648230
53812653 166 18337107860994667052
568465 68 17823723917523282072
63268167 104 18339365141096860304
7364860 26 18195805159317585919
74978 22 18412543227751677774
7832392 63 18342738472819849903
81228 2 17977110376808066291

>  <PUBCHEM_SHAPE_MULTIPOLES>
308.69
4.37
2.61
1.08
0.7
0.45
-0.28
1.63
-0.35
0.06
-0.1
0.12
-0.15
0.06

>  <PUBCHEM_SHAPE_SELFOVERLAP>
656.486

>  <PUBCHEM_SHAPE_VOLUME>
172.8

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
