70264
 OpenBabel05082101303D

 20 20  0  0  0  0  0  0  0  0999 V2000
   -1.9442    0.6148    0.2156 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1919   -1.3987   -0.2638 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1803   -0.3574    0.2531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2291   -1.1003    0.2216 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7875    1.0519   -0.1957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5942    0.3519    0.1111 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3146    1.3193   -0.0917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7069   -0.4815   -0.2502 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4940   -2.3982    0.0693 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2149   -1.4071   -1.3613 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1916   -0.5888   -0.0997 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2090   -0.3983    1.3496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3194   -1.4005    1.2735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8423   -1.7884   -0.3643 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0921    1.2052   -1.2379 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3341    1.7843    0.4091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0132    2.3505   -0.1888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7265   -1.3123    0.4643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4359   -0.7872   -1.2681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7445   -0.1334   -0.3161 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  8  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
  3  5  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4  6  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  7  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6  7  2  0  0  0  0
  7 17  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
70264

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
7
1 -0.36
17 0.15
4 0.14
5 0.14
6 -0.06
7 -0.29
8 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.8

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
8

>  <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>
0001127800000003

>  <PUBCHEM_MMFF94_ENERGY>
13.348

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
12897270 3 18410572898772658279
18185500 45 18340768130839968263
21040471 1 18266461095141678408
23235685 24 18337950194397116604
23552423 10 18263087630021605566
241688 4 17905614298219897946
29004967 10 18336268963602925737
5084963 1 18341892982780013616

>  <PUBCHEM_SHAPE_MULTIPOLES>
158.77
3.18
1.48
0.65
1.48
0.07
-0.01
0.15
-0.11
-0.44
-0.07
-0.03
0.02
-0.08

>  <PUBCHEM_SHAPE_SELFOVERLAP>
309.305

>  <PUBCHEM_SHAPE_VOLUME>
95.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
