21363
 OpenBabel05082101303D

 24 24  0  0  0  0  0  0  0  0999 V2000
    3.3968   -0.0043   -0.0941 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5042    0.0112   -1.3586 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1537   -0.0036    0.9341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6310    1.2627    0.2101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6299   -1.2646    0.2007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1447    1.2607    0.0098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1436   -1.2624    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6153    0.0017   -0.7117 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3674   -0.0034    1.0750 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0498    0.0020   -0.2654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5866   -0.0075    1.9436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1753    1.3989   -0.7730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3540    2.1456    0.7996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3520   -2.1518    0.7833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1734   -1.3922   -0.7833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4437    2.1473   -0.5607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6412    1.3283    0.9857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6402   -1.3380    0.9756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4417   -2.1450   -0.5772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7091    0.0014   -0.7783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2320    0.0058   -1.7396 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6888    0.8848    1.6306 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6892   -0.8958    1.6238 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8742   -0.0008   -0.9510 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 24  1  0  0  0  0
  2 10  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  3 11  1  0  0  0  0
  4  6  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5  7  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6  8  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7  8  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 10  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
21363

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
6
2
7
3
8
4

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.65
10 0.66
2 -0.57
24 0.5
9 0.06

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 2 acceptor
3 1 2 10 anion
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>
0000537300000006

>  <PUBCHEM_MMFF94_ENERGY>
9.7172

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.354

>  <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 12423356525012727545
12716758 59 18412260614519034419
12897270 3 18411979173907200278
13024252 1 16660369203120647881
15775835 57 17676203541925777509
16945 1 18410562990356933475
19837323 101 18268442247670457681
20201158 50 17561082492622484918
20653085 51 16877949342674417254
21040471 1 18266729182837209481
21061003 4 16559038207199379546
21293036 1 18336256912373079541
23235685 24 18337104575629554701
23402539 116 18342163445455465133
23552423 10 18260544575606429587
2748010 2 17977646921629144619
29004967 10 16272207491927273210
369184 2 18412266133567697530
5084963 1 17167859798410640503
63268167 104 16878216494072397556

>  <PUBCHEM_SHAPE_MULTIPOLES>
194.06
4.05
1.27
1.02
1.7
0
0.04
0
0.86
-0.88
-0.08
0.29
0
0

>  <PUBCHEM_SHAPE_SELFOVERLAP>
380.469

>  <PUBCHEM_SHAPE_VOLUME>
114.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
