105664
 OpenBabel05082101313D

 40 40  0  0  1  0  0  0  0  0999 V2000
   -0.5836    1.4633    0.8112 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4139    1.0468   -0.3554 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1618    0.0388    1.7021 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6558   -0.3212   -0.2808 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9523   -1.7416    0.2077 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6017    0.6690    0.9042 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6956    0.0786   -1.3445 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8166    1.5938    0.9671 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6991    1.5807   -1.5920 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0420    2.3735   -0.3306 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9615   -2.7077   -0.9876 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3252   -1.7746    0.8981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1295   -2.1807    1.2072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7622    0.7744    0.8095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2553    0.0007   -0.8519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4436   -0.8940   -1.7643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2891   -0.3170   -0.8037 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5542    0.1889    1.8832 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4608   -0.4150   -2.2956 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7205   -0.2027   -1.0967 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7212    1.0183    1.1912 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6957    2.3161    1.7838 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7067    1.8853   -1.9488 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4043    1.8344   -2.3918 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0905    2.6934   -0.3689 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4459    3.2944   -0.3201 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0560   -2.6246   -1.5946 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0251   -3.7469   -0.6430 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8237   -2.5524   -1.6448 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3873   -1.1171    1.7690 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1713   -1.5676    0.2400 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5076   -2.7864    1.2852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0988   -1.6575    2.1654 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0073   -3.2409    1.4580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1346   -2.0987    0.7895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7353   -0.5685   -0.0484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0516    0.4857   -1.4260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1166   -1.4735   -2.4053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7681   -0.3230   -2.4079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8753   -1.6218   -1.1896 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 14  1  0  0  0  0
  2 14  1  0  0  0  0
  2 15  1  0  0  0  0
  3 14  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 17  1  6  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6  8  1  0  0  0  0
  6 18  1  1  0  0  0
  7  9  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 10  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 10  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
 10 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 15 16  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
105664

>  <PUBCHEM_CONFORMER_RMSD>
0.8

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
5
7
24
35
4
10
2
12
22
8
14
33
27
20
18
16
11
19
23
26
30
29
15
34
6
31
28
13
1
21
3
17
32
9
25

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
1 -0.43
14 0.87
15 0.28
2 -0.43
3 -0.57
6 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
4 5 11 12 13 hydrophobe
6 4 6 7 8 9 10 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
16

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

>  <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>
00019CC000000018

>  <PUBCHEM_MMFF94_ENERGY>
62.0956

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
11129358 1 9941876982801223406
12138202 97 17907868645028648764
12423570 1 8210480244453003856
14181834 199 18335132068938670334
14614273 12 17755309207308458331
14817 1 14925038545143751614
15775835 57 18342450491231631437
15852999 172 18116135835253442017
16945 1 17772179821957284666
17954114 43 18336277811298930806
18981168 100 17896046614149072054
21947302 44 17748826306610319517
22889148 1 17690856969622899198
232386 152 17702930462136640255
23388829 49 18268145353861199128
23419403 2 15737219219107890082
23598291 2 18197224637698515205
2748010 2 17979100458515285698
81228 2 9724591486472516660

>  <PUBCHEM_SHAPE_MULTIPOLES>
311.66
3.81
2.79
1.7
2.91
1.2
-0.22
-1.1
-0.86
-1.74
0.01
0.29
0.06
-0.51

>  <PUBCHEM_SHAPE_SELFOVERLAP>
615.686

>  <PUBCHEM_SHAPE_VOLUME>
185.8

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
