7728
 OpenBabel05082101303D

 20 20  0  0  0  0  0  0  0  0999 V2000
   -1.3092    1.1501    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9576    0.3093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4177    0.5925   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4809   -0.9969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0295    1.3383    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2604   -0.6822   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7351   -0.1330    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8898   -1.2309    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2122   -0.3471   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6734    1.1848   -0.8866 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6735    1.1849    0.8863 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1220   -1.8711    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3416    2.3781    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0916   -1.2906    0.8951 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3220   -0.4091   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0916   -1.2906   -0.8952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2746   -2.2452    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7482    0.6078    0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5159   -0.9040   -0.8924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5161   -0.9052    0.8910 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  7  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4  8  2  0  0  0  0
  4 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  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 17  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
7728

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
2
1
4
3

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.62
12 0.15
13 0.15
17 0.15
2 -0.14
3 0.14
4 -0.15
5 0.16
7 0.17
8 -0.15
9 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
9

>  <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>
00001E3000000004

>  <PUBCHEM_MMFF94_ENERGY>
20.5922

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18412830209024187299
10857977 72 18411128173382196880
11062470 55 12751240302451544635
12032990 46 18409737278462530235
14325111 11 18410855464449652256
15310529 11 16298655136037150122
16714656 1 18410855468770850454
16945 1 18410575097548013287
193761 8 17690280404707369703
21040471 1 18410855451548841665
23235685 24 18410006645920807885
23402655 69 18195508322166154109
23552423 10 18188209930766775926
2748010 2 18122627149950762671
29004967 10 18334019418757886177
369184 2 15123788470472616430
5084963 1 18411418405850049392

>  <PUBCHEM_SHAPE_MULTIPOLES>
180.23
4.38
1.33
0.61
0.63
0.1
0
-0.72
0
0
0
0.01
-0.01
0

>  <PUBCHEM_SHAPE_SELFOVERLAP>
365.053

>  <PUBCHEM_SHAPE_VOLUME>
105.8

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
