122943
 OpenBabel05082101313D

 22 22  0  0  0  0  0  0  0  0999 V2000
   -0.5577   -1.2154    0.0150 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0241    1.1753   -0.0026 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5326    0.0175    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0048   -0.0103    0.0038 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0256    1.4807   -0.0128 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0629   -0.7085   -1.2546 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1728   -0.6684    1.2288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6764    1.1649   -0.0049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9054   -1.2050    0.0176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6256   -0.0308    0.0090 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1233    1.5062   -0.0276 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7064    2.0249   -0.9099 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7243    2.0361    0.8836 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6590   -0.2589   -2.1695 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1562   -0.6553   -1.3132 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7822   -1.7681   -1.2586 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2668   -0.6126    1.1989 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8348   -0.1965    2.1587 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8930   -1.7269    1.2835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2592    2.1598   -0.0125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3896   -2.1737    0.0268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7086   -0.0234    0.0109 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  1  9  1  0  0  0  0
  2  8  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  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  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 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 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>
122943

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.62
10 0.16
2 -0.62
20 0.15
21 0.15
22 0.15
3 0.14
4 0.17
8 0.16
9 0.16

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

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

>  <PUBCHEM_CONFORMER_ID>
0001E03F00000002

>  <PUBCHEM_MMFF94_ENERGY>
36.2539

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.301

>  <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18271237326408032363
12423570 1 10660500328132010826
12524768 44 18341055210843906901
12897270 3 18269845366072544108
12932764 1 18040157305462643173
15310529 11 16877668932944541381
15775835 57 18041001704480676500
16945 1 18338517430738279919
19973954 147 18342745117134503553
20645464 45 18060409197207575586
21040471 1 18194402191038491917
23552423 10 18187649157966115326
24536 1 18131632266214982104
2748010 2 18411139173025589357
29004967 10 16917348129989856074
3248919 1 18060415811504632001
369184 2 18186511124998194609
5084963 1 17988649549229783243
8030462 33 17894914039783877991

>  <PUBCHEM_SHAPE_MULTIPOLES>
195.83
3.72
1.45
0.92
0.64
0.24
0.01
-0.08
-0.06
0.02
0.01
-0.68
-0.24
0.01

>  <PUBCHEM_SHAPE_SELFOVERLAP>
399.051

>  <PUBCHEM_SHAPE_VOLUME>
114.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
