85224
 OpenBabel05082101303D

 22 22  0  0  0  0  0  0  0  0999 V2000
    0.7058   -1.4721   -0.1749 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6012    1.1589    0.2022 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4611   -0.6971   -0.9105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4508   -0.8406    0.2463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0670   -0.4042   -0.4182 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    0.8848   -0.2384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4999    0.4204    1.0944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5246    2.0536   -0.5172 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9498   -1.1980    0.2654 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3895    0.0943    0.4508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8137    0.0150   -1.6605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4336   -1.6563   -1.4460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4482   -1.0542   -0.1546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1713   -1.6895    0.8820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5703    0.6158    1.6327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8173    1.2874    0.5107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2646    0.2854    1.8694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3400    1.8844   -1.2193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9114    2.4769    0.4137 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0856    2.8418   -0.9771 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5838   -2.0528    0.4655 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3891    0.3138    0.8049 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  1  9  1  0  0  0  0
  2  6  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 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4  7  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  6  1  0  0  0  0
  6  8  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 10  2  0  0  0  0
  9 21  1  0  0  0  0
 10 22  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
85224

>  <PUBCHEM_CONFORMER_RMSD>
0.4

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.62
10 0.16
2 -0.62
21 0.15
22 0.15
3 0.14
5 0.17
6 0.17
8 0.14
9 0.16

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 2 acceptor
1 7 hydrophobe
6 1 2 5 6 9 10 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <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>
00014CE800000008

>  <PUBCHEM_MMFF94_ENERGY>
26.6065

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.301

>  <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 11893815777656500836
13839132 238 16271105742885364705
15775835 57 17845947324069573097
161256 15 18341339881418743182
16945 1 18411133602294666366
18185500 45 18198615738634167591
20653091 64 18190468353187955619
21040471 1 17979069710828563388
23552423 10 18115304471524734686
2748010 2 18123737665675115150
29004967 10 18186517730446899266
5084963 1 18200863067233968687
63268167 104 18340480179168606825

>  <PUBCHEM_SHAPE_MULTIPOLES>
195.83
3.4
1.72
0.91
0.51
0.57
-0.05
-0.63
-1.06
-0.11
0.23
0.4
0.02
-0.1

>  <PUBCHEM_SHAPE_SELFOVERLAP>
395.204

>  <PUBCHEM_SHAPE_VOLUME>
114

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
