7043
 OpenBabel05082101303D

 20 20  0  0  0  0  0  0  0  0999 V2000
    1.3170    1.3249    0.4201 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3174   -1.3246   -0.4202 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1440    0.6648    0.2114 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1442   -0.6647   -0.2109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0642    1.3293    0.4224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0638   -1.3295   -0.4222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2721    0.6643    0.2110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2719   -0.6650   -0.2113 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8742    2.0239   -0.6914 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8752   -2.0234    0.6910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0721    2.3646    0.7520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0712   -2.3649   -0.7518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2127    1.1816    0.3754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2124   -1.1826   -0.3760 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1908    2.8077   -1.0330 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0932    1.3324   -1.5111 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8088    2.4908   -0.3688 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1921   -2.8073    1.0330 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0945   -1.3318    1.5106 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8097   -2.4902    0.3680 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  9  1  0  0  0  0
  2  4  1  0  0  0  0
  2 10  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  4  6  2  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  6  8  1  0  0  0  0
  6 12  1  0  0  0  0
  7  8  2  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
7043

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
6
3
1
2
4
5

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.36
10 0.28
11 0.15
12 0.15
13 0.15
14 0.15
2 -0.36
3 0.08
4 0.08
5 -0.15
6 -0.15
7 -0.15
8 -0.15
9 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <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>
00001B8300000001

>  <PUBCHEM_MMFF94_ENERGY>
45.6694

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.227

>  <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 10916166463977239727
12716758 59 17619353542636538684
14128692 85 18272371932044882734
16945 1 18409166610357568647
18185500 45 18122066399026072803
20645476 183 17464257510490643012
20653091 64 18409167692700117387
21040471 1 18198059389998143713
23552423 10 18409166640443536255
241688 4 18049998896403361994
2748010 2 17045432168340149373
5084963 1 17554903430574370137
528862 383 18408322198222700386
54338 74 17976248045895266891

>  <PUBCHEM_SHAPE_MULTIPOLES>
194.06
2.94
2.3
0.78
0.52
0
0
0
0
-1.52
0
-0.13
0
-0.61

>  <PUBCHEM_SHAPE_SELFOVERLAP>
395.844

>  <PUBCHEM_SHAPE_VOLUME>
113.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
