1183
 OpenBabel05082101303D

 19 19  0  0  0  0  0  0  0  0999 V2000
    2.1422    1.1131   -0.4567 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3230   -1.6317   -0.0562 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7418    0.2807    0.1387 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0202    0.3675   -0.2541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3831    0.2397   -0.0428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2269    0.9922   -0.2491 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1111   -1.0098   -0.0529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2922   -1.1376    0.1584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0452   -1.7624    0.1532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6835    0.8908   -0.0376 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7762    1.6574    0.6992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2891    2.0664   -0.4076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1796   -1.7437    0.3210 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0114   -2.8361    0.3111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6918    1.9818   -0.2016 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0978    0.8586    1.3750 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0996    2.3415    1.2210 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6577    2.2171    0.3748 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1915   -2.5828    0.0992 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 11  1  0  0  0  0
  2  7  1  0  0  0  0
  2 19  1  0  0  0  0
  3 10  2  0  0  0  0
  4  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  6  2  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  6 12  1  0  0  0  0
  7  9  1  0  0  0  0
  8  9  2  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
 11 18  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
1183

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
6
1
4
5
2
3

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.36
10 0.42
11 0.28
12 0.15
13 0.15
14 0.15
15 0.06
19 0.45
2 -0.53
3 -0.57
4 0.08
5 0.09
6 -0.15
7 0.08
8 -0.15
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 2 donor
1 3 acceptor
6 4 5 6 7 8 9 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <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>
5

>  <PUBCHEM_CONFORMER_ID>
0000049F00000004

>  <PUBCHEM_MMFF94_ENERGY>
36.6433

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
13380535 21 18337404827818265534
13380535 76 18337667624008599154
14325111 11 18410013226148458413
14897335 6 18340480157667338167
161256 15 18262518074540332532
16945 1 18267018349805116887
20645477 70 18340200787921136527
21040471 1 18336552719265299254
21501502 16 18339917216209250150
23235685 24 18336823186156745988
23402655 69 18340476804157840445
23552423 10 18260270762835784526
23559900 14 18198921365315134908
241688 4 17258784715602412490
2748010 2 18335994141636421855
5084963 1 18199746942899434771
53812653 166 18271242840908956025
7364860 26 18272089357873146326

>  <PUBCHEM_SHAPE_MULTIPOLES>
208.77
4.33
1.87
0.67
1.78
0.47
0.02
-1.79
0.45
-0.98
0.14
-0.14
-0.09
0.25

>  <PUBCHEM_SHAPE_SELFOVERLAP>
435.14

>  <PUBCHEM_SHAPE_VOLUME>
119.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
