102648
 OpenBabel05082101313D

 34 34  0  0  1  0  0  0  0  0999 V2000
   -0.1071    2.2044   -0.6819 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8144    0.1608    0.4269 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2404    0.8374   -0.4736 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2308   -1.0127    1.2366 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1216   -0.6544    0.3669 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6296    0.7875    0.1574 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9636   -1.6532    0.5377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0113   -0.3008   -0.4129 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0382   -1.1015   -0.7728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5799   -1.3684   -1.4137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1250   -0.8242    0.4889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1250    2.9252    0.5406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2406    0.8245    1.1766 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3182    0.4013   -1.4688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9574   -1.7871    1.4881 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1160   -0.6223    2.2038 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7247   -0.6671    1.2851 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6212    1.2381    1.1568 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3464    1.3796   -0.4248 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3190   -2.4990    1.1403 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6894   -2.0806   -0.4288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4032    0.5616   -0.9675 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3998   -2.1213   -0.6032 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5163   -1.0809   -1.7356 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9121   -0.4458   -0.8482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4272   -1.5796   -2.0796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7586   -1.0930   -2.0746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3523   -2.3242   -0.9323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9219   -1.8123    0.9105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0482   -0.9262   -0.0940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3395   -0.1312    1.3091 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8721    3.0759    0.9613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8341    2.5961    1.2972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4616    3.9354    0.2770 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 12  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  8  1  0  0  0  0
  2 13  1  1  0  0  0
  3  6  1  0  0  0  0
  3 14  1  6  0  0  0
  4  7  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 17  1  1  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 22  1  0  0  0  0
  9 23  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
 10 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
102648

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
3
1 -0.56
12 0.28
3 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
3 8 10 11 hydrophobe
6 2 3 4 5 6 7 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

>  <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>
000190F800000022

>  <PUBCHEM_MMFF94_ENERGY>
47.0097

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10353120 184 18261678086227060150
11206711 2 18188776020335957678
12423570 1 12958958166749829457
13024252 1 17459771240866283962
14128692 85 18059006319065344215
14817 1 12548043664553124196
14993402 34 18343577426510403119
15490181 8 17545030967187045537
15852999 172 17036942263272677095
161256 15 18411695482996604632
16945 1 18120935001497593048
18185500 45 18339913896262684471
19837323 101 17696458594887880608
20511035 2 17251171104618300056
20711985 344 18124870170772101919
20871998 184 18127976304084605524
228727 97 18114472154102141730
23402539 116 18335975411827336950
23419403 2 14579877638669764986
241688 4 18410854334973500040
2748010 2 18336814351414260413
353137 74 18113902611400158510
528886 8 18408036316683696027
53812653 217 18122630444243393494
63268167 104 18338232794671044129
68250623 7 17687194084021286075
7364860 26 18054790856030045761
81228 2 18194110824662726856

>  <PUBCHEM_SHAPE_MULTIPOLES>
241.09
3.55
2.44
1.12
0.08
2.25
0.09
-2.01
0.38
-0.15
-0.04
0.2
-0.33
-0.06

>  <PUBCHEM_SHAPE_SELFOVERLAP>
467.876

>  <PUBCHEM_SHAPE_VOLUME>
146.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
