93081
 OpenBabel05082101313D

 39 41  0  0  1  0  0  0  0  0999 V2000
    0.6744   -0.4089    0.4620 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0742    0.7671   -0.1251 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1702    0.2390   -0.8112 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0733   -1.7309    0.4832 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4577    0.5573   -0.6723 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6820   -0.1233    1.5616 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4627    0.8731   -0.4993 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6662    0.9194    0.9977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9274   -1.9819   -0.7768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6029   -0.7674   -1.4220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5048    0.6861    0.4379 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8497   -2.9377    0.6875 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3694    1.3187   -1.3771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3211    1.9978    1.1961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9133    0.5917   -0.1421 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0456    1.7561    0.3030 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1041   -0.3053   -1.7420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7527   -1.6993    1.3446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6353    1.3611   -1.4008 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2499   -1.0171    1.8345 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1879    0.2473    2.4660 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6948    0.6917    1.2951 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4072    1.9160    1.3736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7002   -2.7207   -0.5256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3112   -2.4650   -1.5480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1204   -0.6294   -2.4013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6339   -1.0125   -1.6896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3945   -0.1239    1.1683 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2912   -2.9382    1.6886 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2953   -3.8773    0.5863 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6663   -2.9404   -0.0425 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1917    1.2523   -2.4451 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3034    1.7588   -1.0447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2571    2.8543    0.5164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1683    2.1759    1.8685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4311    1.9834    1.8330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0413    1.2520   -1.0065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6591    0.8830    0.6065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1709   -0.4289   -0.4387 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  4  1  0  0  0  0
  1  6  1  1  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2 16  1  1  0  0  0
  3  7  1  0  0  0  0
  3 17  1  6  0  0  0
  4  9  1  0  0  0  0
  4 12  1  0  0  0  0
  4 18  1  1  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 19  1  6  0  0  0
  6  8  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7  8  1  0  0  0  0
  7 13  2  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 10  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  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>
93081

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.19
13 -0.3
16 0.1
17 0.1
2 -0.19
3 -0.06
32 0.15
33 0.15
4 0.09
5 0.09
6 0.09
7 -0.18
8 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
3 11 14 15 hydrophobe
6 1 2 3 6 7 8 rings
7 1 2 3 4 5 9 10 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>
00016B9900000003

>  <PUBCHEM_MMFF94_ENERGY>
45.6813

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.365

>  <PUBCHEM_SHAPE_FINGERPRINT>
10922049 32 18338255811163354695
11471102 22 16805594841942705704
12326174 3 17531806827470571546
12423570 1 12119912116130740942
12491281 212 18341060691296185420
12808571 1 18411991238528467477
13024252 1 13119106201337616990
13132413 78 17624129400219288058
13538477 17 18336260253446256981
13764800 53 18340210798993810339
14817 1 11700925193026680690
15219456 202 14996548599570838324
15279307 12 18411411808759469575
15309172 13 18186810196239814449
15534591 1 18189910875202353940
15775835 57 18410006645878869729
16945 1 17988922322602758837
17357990 137 18261109682018737112
18175812 5 15502381131479092965
18186145 218 16702027443855418673
19837323 101 18266753552333940726
19873495 37 18342182188872015047
201361 129 18195543496998592689
20379382 53 17974014950806392015
20510252 161 18123754424199628235
20511035 2 17691669105073399485
21524375 3 18341336617006279725
21930827 45 18200877391134413258
22802520 49 17560812072981277828
23402539 116 18059277859750959884
23419403 2 16901379871059484951
23526113 38 15410890764657815118
23557571 272 17838900687486885848
276578 36 18341898454805680091
305870 269 18268426841343159552
430814 3 18408611348379828469
458136 41 18262820478871545115
528862 383 18190174598942144963
53812653 8 18413671305470852365
57177213 63 18338807706018856953
68419 9 17772441570107123887
7364860 26 18127969698398816103
81228 2 17978507868729051002

>  <PUBCHEM_SHAPE_MULTIPOLES>
308.69
4.78
2.31
1.41
1.12
1.73
0.01
-3.07
-0.42
-0.03
0.42
-0.45
-0.14
-1.04

>  <PUBCHEM_SHAPE_SELFOVERLAP>
645.887

>  <PUBCHEM_SHAPE_VOLUME>
175.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
