122164837
  -OEChem-06042102523D

 23 23  0     0  0  0  0  0  0999 V2000
   -3.4271    0.3385    0.2677 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4215   -0.4952   -0.7309 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5699    1.0657    0.0418 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8352   -0.4824    0.1781 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8292   -1.1963    0.3813 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9350    0.2326    1.6290 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6495    1.6458   -0.3225 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6741   -0.2905   -0.0879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0785   -0.4280   -0.5200 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0200   -1.5213   -0.0327 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9518    0.8715   -0.3591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3562   -1.5901   -0.2487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4245    0.8029   -0.5752 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1092   -0.2192    0.1359 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9732    1.2662    0.2432 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5637   -2.4387    0.1771 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4190    1.8507   -0.4148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8608   -2.5514   -0.2041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9681    1.7163   -0.7981 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1833    2.3336    0.1370 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5444    0.7173   -0.5112 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2584    0.9490    1.2506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5699   -0.1196    0.7265 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  1  0  0  0  0
  1  6  2  0  0  0  0
  1  7  2  0  0  0  0
  2  9  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  4 23  1  0  0  0  0
  5 14  2  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  8 14  1  0  0  0  0
  9 12  2  0  0  0  0
  9 13  1  0  0  0  0
 10 12  1  0  0  0  0
 10 16  1  0  0  0  0
 11 13  2  0  0  0  0
 11 17  1  0  0  0  0
 12 18  1  0  0  0  0
 13 19  1  0  0  0  0
 15 20  1  0  0  0  0
 15 21  1  0  0  0  0
 15 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
122164837

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 1.67
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 0.63
15 0.28
16 0.15
17 0.15
18 0.15
19 0.15
2 -0.27
23 0.5
3 -0.43
4 -0.68
5 -0.57
6 -0.65
7 -0.65
8 0.09
9 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 acceptor
4 1 4 6 7 anion
6 8 9 10 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
0748166500000001

> <PUBCHEM_MMFF94_ENERGY>
39.8279

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.506

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18334579031447904350
11132069 177 18334857229448918758
11543360 7 15123498259527326388
11769659 78 12685095907754347658
12251169 10 18187086195196350927
12346645 44 18342455932744029774
13214271 11 18260546732012224175
13675066 3 18260269633380386670
13705890 14 9655568613273061860
14445660 50 18339641239238739974
14911166 2 10952053363898054044
14943859 89 17917991685060099470
15196674 1 18410009905674566981
15309172 13 18411419492577196879
15775835 57 18344145899242952196
16945 1 18259988175546843014
17834072 33 18059569226021301631
18186145 218 18202849846502065572
200 152 18341041991741704575
20112054 13 18333731316551744068
20279233 1 16588024606593998979
204376 136 18412546530513164374
20645477 70 18336819793554783406
21119208 17 7925914768569601235
21293036 1 11095876064548168918
22854114 59 18408605868128146313
22959321 60 18260550013019312400
23402539 116 16271920502829869373
23557571 272 15697723722134847965
2748010 2 18047180857007960886
449060 50 18272091603761026204
449060 62 18411417328451431598
5104073 3 18335420123546848801

> <PUBCHEM_SHAPE_MULTIPOLES>
277.33
8.79
1.51
0.84
0.89
0.12
-0.18
-2.76
-1.69
0.48
0.08
-0.5
-0.05
-0.04

> <PUBCHEM_SHAPE_SELFOVERLAP>
565.256

> <PUBCHEM_SHAPE_VOLUME>
161.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
