528127
 OpenBabel05082101313D

 28 28  0  0  0  0  0  0  0  0999 V2000
   -0.6442    1.3651    0.4727 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0341   -0.9625   -0.2461 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3160    0.2531   -0.2623 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3646    0.1011    0.9279 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7765    0.1668    0.1807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0783    0.1504    0.4925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7446   -0.9934    0.1444 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7252    0.2769   -1.0024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0889   -2.3317    0.1770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6165    0.2529   -0.2710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9337    1.3960    0.0820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0419    0.3253   -0.6953 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1386    1.2166   -0.7573 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1171   -0.5221   -1.0116 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5407    0.9238    1.6338 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5815   -0.8133    1.4905 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9964    0.9675    0.8962 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9543   -0.7856    0.6937 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5945    1.2313   -1.5222 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5534   -0.5318   -1.7198 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7637    0.2144   -0.6625 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7973   -2.3591   -0.4628 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1867   -2.6050    1.2002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7745   -3.1037   -0.1903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3948    2.3765    0.0652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1436    0.9571   -1.5833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4294   -0.6687   -0.9420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6585    0.7379    0.1094 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  1 11  1  0  0  0  0
  2  7  2  0  0  0  0
  2 10  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4  6  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  8  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6  7  1  0  0  0  0
  7  9  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 11  2  0  0  0  0
 10 12  1  0  0  0  0
 11 25  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
528127

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
3
7
1
8
6
9
5
2
4

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.62
10 0.17
11 0.16
12 0.14
2 -0.62
25 0.15
4 0.14
6 0.17
7 0.17
9 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <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>
00080EFF00000001

>  <PUBCHEM_MMFF94_ENERGY>
20.9184

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.301

>  <PUBCHEM_SHAPE_FINGERPRINT>
10726558 24 18409732828707489646
12119455 92 13984652672450512512
12251169 10 10665232553173947358
12716758 59 18340202007174714914
13024252 1 12396294885257737267
14911166 2 18341606032041890349
14943859 89 17313103064052599376
14993402 34 18260264157228727004
15775835 57 17749106690702169292
16945 1 18269818896579307017
17870717 6 18058470771678206382
18186145 218 18272081703903964336
187816 3 18272370875451285808
200 152 15913330178371813796
20201158 50 17775290465027633806
20279233 1 17847063303134704898
20645476 183 17967811686438586698
20645477 56 18336546118438940776
20671657 53 14979959177079422512
20871999 31 18266457787837779086
21119208 17 18333733524597529012
21293036 1 18411415115931487277
21501502 16 18053095130185467529
21637258 2 15051718790560307021
22713019 99 17775001305895579255
23402539 116 18342167869472194652
23552423 10 17977657620250592035
23559900 14 18272368707468669640
2748010 2 18051393361184954961
3071541 37 18263637377472581155
366044 4 18408321085868596099
4175511 318 17968092036249507902
81539 233 17895749595654315419
93112 12 18410862100865175716

>  <PUBCHEM_SHAPE_MULTIPOLES>
236.99
7.09
1.55
0.87
5.56
0.84
0.03
-1.83
2.78
-0.64
-0.11
0.33
-0.07
-0.11

>  <PUBCHEM_SHAPE_SELFOVERLAP>
472.003

>  <PUBCHEM_SHAPE_VOLUME>
140.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
