8468
 OpenBabel05082101303D

 20 20  0  0  0  0  0  0  0  0999 V2000
    2.2156   -1.3183    0.3500 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7882    1.3943    0.1568 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3264    0.4400   -0.7347 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9659   -1.3845    0.5721 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2119   -0.4069    0.2179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1484    0.0794    0.0452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1121   -0.8446    0.1799 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4993    0.9547    0.1214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8608    1.4409   -0.0513 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4630    1.8786   -0.0132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5289   -0.3766    0.0072 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7645   -1.8568   -0.8513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3267   -1.9082    0.2542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6485    2.1838   -0.1452 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6731    2.9422   -0.0869 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1967   -1.0624   -1.4680 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9965   -2.3953   -1.4157 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5570   -2.5598   -0.5807 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7946    2.3635    0.0758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2551    0.1245   -0.7533 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 12  1  0  0  0  0
  2  8  1  0  0  0  0
  2 19  1  0  0  0  0
  3 11  1  0  0  0  0
  3 20  1  0  0  0  0
  4 11  2  0  0  0  0
  5  7  1  0  0  0  0
  5  8  2  0  0  0  0
  6  7  2  0  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  7 13  1  0  0  0  0
  8 10  1  0  0  0  0
  9 10  2  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 12 16  1  0  0  0  0
 12 17  1  0  0  0  0
 12 18  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
8468

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.36
10 -0.15
11 0.63
12 0.28
13 0.15
14 0.15
15 0.15
19 0.45
2 -0.53
20 0.5
3 -0.65
4 -0.57
5 0.08
6 0.09
7 -0.15
8 0.08
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 donor
1 3 acceptor
1 4 acceptor
3 3 4 11 anion
6 5 6 7 8 9 10 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <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>
4

>  <PUBCHEM_CONFORMER_ID>
0000211400000002

>  <PUBCHEM_MMFF94_ENERGY>
43.1734

>  <PUBCHEM_FEATURE_SELFOVERLAP>
30.504

>  <PUBCHEM_SHAPE_FINGERPRINT>
11206711 2 18118403934315093316
12524768 44 18411135848494126747
12897270 3 18335138661391638263
12932764 1 17275100673858449913
13380535 76 18264765652606900570
14128692 85 18339370647582485460
15219456 202 18408040732104917091
161256 15 18411420592336582108
16945 1 18270398428853156705
17990270 104 18336263539217564331
20201158 50 18335133241290499907
20588541 1 18263928915483560088
20645477 70 18412819197102944431
20871998 22 18341899532890275270
21501502 16 18341618049133810464
23402655 69 18339060654640407253
23552423 10 18260270724217690232
23559900 14 17692809286628086462
241688 4 18264491680785283264
2748010 2 18409162190794218013
63268167 104 18412546539319286145
7364860 26 18272650169011930056
81228 2 17979637831801549848

>  <PUBCHEM_SHAPE_MULTIPOLES>
223.48
4.57
1.97
0.72
1.43
0.21
0.06
-1.68
0.53
-1.04
0.08
0
-0.12
0.55

>  <PUBCHEM_SHAPE_SELFOVERLAP>
469.108

>  <PUBCHEM_SHAPE_VOLUME>
126.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
