637520
 OpenBabel05082101313D

 22 22  0  0  0  0  0  0  0  0999 V2000
    2.9122   -0.7076   -0.4624 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5031    1.1909    0.7139 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1016   -0.1682    0.0300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6794    1.0234   -0.4084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9123   -1.2353    0.4173 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3462   -0.2978    0.0834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0678    1.1480   -0.4594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3007   -1.1106    0.3661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8784    0.0810   -0.0722 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2212    0.7318    0.1122 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6769    0.4698    0.1774 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2808   -1.1255   -0.4978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0873    1.8726   -0.7370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4808   -2.1715    0.7631 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7050   -1.3245    0.1099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5181    2.0741   -0.8047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9323   -1.9412    0.6677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9594    0.1776   -0.1129 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9238    1.7722    0.1638 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6571   -1.2755    0.5186 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8883   -0.3877   -1.0304 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3320   -2.0763   -1.0350 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 12  1  0  0  0  0
  2 11  2  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 13  1  0  0  0  0
  5  8  2  0  0  0  0
  5 14  1  0  0  0  0
  6 10  2  0  0  0  0
  6 15  1  0  0  0  0
  7  9  2  0  0  0  0
  7 16  1  0  0  0  0
  8  9  1  0  0  0  0
  8 17  1  0  0  0  0
  9 18  1  0  0  0  0
 10 11  1  0  0  0  0
 10 19  1  0  0  0  0
 12 20  1  0  0  0  0
 12 21  1  0  0  0  0
 12 22  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
637520

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.43
10 -0.14
11 0.71
12 0.28
13 0.15
14 0.15
15 0.15
16 0.15
17 0.15
18 0.15
19 0.15
2 -0.57
3 0.03
4 -0.15
5 -0.15
6 -0.18
7 -0.15
8 -0.15
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 2 acceptor
6 3 4 5 7 8 9 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
0009BA5000000002

>  <PUBCHEM_MMFF94_ENERGY>
33.6306

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18410851066382327985
10751810 167 17821737117244493926
11062470 55 9007057963423408093
11132069 177 18259699021411251949
12032990 46 18408609179627072275
12186901 62 17895194359741291111
12932764 1 16805594876223257772
13024252 1 15936125279604236969
13296908 3 18412825798097958136
14144814 61 18040990735213129113
14325111 11 18410291423558655065
14993402 34 16298389075845920415
15219456 202 18342175574437626118
15242439 84 18410573950828707732
17834074 16 18410577275233978702
18175812 5 18413108363753717247
18186145 218 18335136470958382304
190213 19 17603584144690462117
19026448 4 18412543227714780424
1986462 14 18333453127388564767
200 152 17489582351269885703
20201158 50 18271529706227904542
20279233 1 18413107277396120306
20645464 45 18342746195777703111
20645477 56 18335416893895153561
20645477 70 18060420192603610374
22485316 2 18201717383537132374
22943178 12 18411978087449266552
23402539 116 18272645745633354909
23559900 14 18410571773881681624
3248919 1 15719109149922067904
449060 50 18341893060485434024
57812782 119 18412260644583720853
69090 78 18271801350188018015
77779 3 18409732867609965684
93112 12 18407761438892471622

>  <PUBCHEM_SHAPE_MULTIPOLES>
235.22
8.01
1.36
0.73
4.45
0.05
0
0.93
0.46
-0.17
-0.02
0.15
-0.02
0.87

>  <PUBCHEM_SHAPE_SELFOVERLAP>
483.594

>  <PUBCHEM_SHAPE_VOLUME>
135.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
