7966
 OpenBabel05082101303D

 19 19  0  0  0  0  0  0  0  0999 V2000
   -2.2013    0.0096    0.4746 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0969   -0.1798   -0.4085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3493    1.1456   -0.6030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2202   -1.2943    0.1716 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8019    1.2936    0.3871 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2329   -1.1472   -0.2560 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8328    0.1725    0.2341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5096   -0.4999   -1.3723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0319    1.9968   -0.5007 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0631    1.1804   -1.6193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6115   -2.2664   -0.1517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2825   -1.3006    1.2678 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4017    1.2834    1.4089 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2937    2.2640    0.2551 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2926   -1.1902   -1.3509 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8288   -1.9857    0.1218 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6179    0.4825   -0.4662 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3294    0.0189    1.1998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7872    0.6741    0.0736 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 19  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  8  1  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4  6  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  7  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6  7  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
M  END
>  <PUBCHEM_COMPOUND_CID>
7966

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3
4

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
3
1 -0.68
19 0.4
2 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.2

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
7

>  <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>
00001F1E00000003

>  <PUBCHEM_MMFF94_ENERGY>
8.541

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
16714656 1 18335423499644194436
20096714 4 18270398416015480690
21040471 1 18194964264739463588
29004967 10 18333455326221831817
5943 1 12425964355908312581

>  <PUBCHEM_SHAPE_MULTIPOLES>
138.19
2.14
1.5
0.75
0.38
0
-0.03
0.05
0.28
-0.27
-0.03
0.06
-0.06
0.16

>  <PUBCHEM_SHAPE_SELFOVERLAP>
263.046

>  <PUBCHEM_SHAPE_VOLUME>
84.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
