7771
 OpenBabel05082101303D

 19 19  0  0  0  0  0  0  0  0999 V2000
   -2.4675    0.9084   -0.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7590   -0.7725   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5609   -0.0977    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5958   -1.1048    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1486    0.5668   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1712    1.2416    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1836    1.5739   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7784   -1.8632    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0093   -0.4525   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9042   -2.1475    0.0019 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9133    2.0356    0.0023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4729    2.6214    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4051   -1.7971    0.8957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4135   -1.7909   -0.8888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3162   -2.8562   -0.0057 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1881   -1.3743   -0.5645 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6103    0.3325   -0.4719 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3621   -0.5937    1.0259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5442    1.8780    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 19  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  8  1  0  0  0  0
  3  4  2  0  0  0  0
  3  6  1  0  0  0  0
  3  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5  7  1  0  0  0  0
  6  7  2  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
7771

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.53
10 0.15
11 0.15
12 0.15
19 0.45
2 -0.14
3 -0.14
4 -0.15
5 0.08
6 -0.15
7 -0.15
8 0.14
9 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 1 donor
6 2 3 4 5 6 7 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>
3

>  <PUBCHEM_CONFORMER_ID>
00001E5B00000001

>  <PUBCHEM_MMFF94_ENERGY>
21.0874

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 14889076122723200086
14128692 85 18337961215383223702
15310529 11 16588587496217437460
16945 1 18338516339695364868
18185500 45 18407758127430572762
193761 8 18194683906422796229
20871998 184 18201439198600530678
21040471 1 18338798888308404480
23235685 24 18340482249211098080
23402655 69 17906714931462802061
23552423 10 18188209926397910134
2748010 2 18339357599234638780
5084963 1 18128823112727082338

>  <PUBCHEM_SHAPE_MULTIPOLES>
179.35
3.2
1.8
0.61
1.03
0.02
0
0.61
0
-0.67
0
0.03
0.01
0

>  <PUBCHEM_SHAPE_SELFOVERLAP>
370.415

>  <PUBCHEM_SHAPE_VOLUME>
104.8

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
