15512
 OpenBabel01122615033D

 20 20  0  0  1  0  0  0  0  0999 V2000
   -2.8903   -0.4268   -0.3071 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6059    0.2664   -0.2145 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3640    1.3451    0.2844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1473   -1.1273    0.2509 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7878    1.0895   -0.2196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0322    0.5501    0.2521 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3280   -1.3462    0.0897 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1959   -0.3507   -0.1360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5984    0.2696   -1.3142 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3647    1.3609    1.3825 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0370    2.3385   -0.0452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6782   -1.8951   -0.3249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4021   -1.2854    1.3062 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4866    1.7004    0.3630 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8730    1.4123   -1.2640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3619    1.5371   -0.0883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1123    0.5100    1.3436 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6962   -2.3656    0.1601 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2492   -0.5833   -0.2626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7911   -0.2267   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 20  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  6  1  0  0  0  0
  2  9  1  6  0  0  0
  3  5  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4  7  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5  8  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7  8  2  0  0  0  0
  7 18  1  0  0  0  0
  8 19  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
15512

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
2
5
3
1
4

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.68
18 0.15
19 0.15
20 0.4
4 0.14
5 0.14
6 0.28
7 -0.29
8 -0.29

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.8

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
8

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <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>
00003C9800000002

>  <PUBCHEM_MMFF94_ENERGY>
3.7078

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
12897270 3 18408039606807661437
14128692 85 18343303634707808918
18185500 45 18194965136612511002
21040471 1 18265616665942952912
23235685 24 18337105773872806172
23552423 10 18263087617147188214
29004967 10 18334581204696061984
5084963 1 18412825772090914001

>  <PUBCHEM_SHAPE_MULTIPOLES>
158.77
3.24
1.47
0.66
1.65
0
-0.01
-0.17
0.3
-0.49
-0.09
0.01
0.01
-0.11

>  <PUBCHEM_SHAPE_SELFOVERLAP>
307.314

>  <PUBCHEM_SHAPE_VOLUME>
95.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$