68482
  -OEChem-09042104203D

 29 30  0     0  0  0  0  0  0999 V2000
   -0.8968    2.2676    0.1545 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9877   -2.7733    0.3722 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0342   -2.3734   -0.7188 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1124    0.1563   -0.0149 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4945    0.4664   -0.0023 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4392   -0.5436   -0.0853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2940    0.4107    0.0516 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8690    1.7972    0.0964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9795    1.0323    0.0608 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7947   -0.2144   -0.0696 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2243    2.1262    0.1120 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1872    1.1205    0.0290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3957    1.1161   -0.4327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4535   -0.8912    0.5267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6567    0.5198   -0.4418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7144   -1.4873    0.5176 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0636   -1.9481   -0.1888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8161   -0.7818    0.0332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0886   -0.8313   -0.1318 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1943    2.6363    0.1645 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5699   -0.9724   -0.1463 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5317    3.1653    0.1879 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2424    1.3775    0.0380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2926    2.1294   -0.8123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6351   -1.4661    0.9498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5144    1.0687   -0.8196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8410   -2.4976    0.8957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7983   -1.2454    0.0278 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7281   -3.7164    0.2980 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2 17  1  0  0  0  0
  2 29  1  0  0  0  0
  3 17  2  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  4 19  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  2  0  0  0  0
  6 10  2  0  0  0  0
  6 17  1  0  0  0  0
  7  9  1  0  0  0  0
  7 13  2  0  0  0  0
  7 14  1  0  0  0  0
  8 11  1  0  0  0  0
  8 20  1  0  0  0  0
 10 12  1  0  0  0  0
 10 21  1  0  0  0  0
 11 12  2  0  0  0  0
 11 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 15  1  0  0  0  0
 13 24  1  0  0  0  0
 14 16  2  0  0  0  0
 14 25  1  0  0  0  0
 15 18  2  0  0  0  0
 15 26  1  0  0  0  0
 16 18  1  0  0  0  0
 16 27  1  0  0  0  0
 18 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68482

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
8
4
9
2
6
7
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.57
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 0.63
18 -0.15
19 0.37
2 -0.65
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.5
3 -0.57
4 -0.55
5 0.12
6 0.09
7 0.09
8 -0.15
9 0.54

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 donor
3 2 3 17 anion
6 5 6 8 10 11 12 rings
6 7 13 14 15 16 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
3

> <PUBCHEM_CONFORMER_ID>
00010B8200000001

> <PUBCHEM_MMFF94_ENERGY>
63.3215

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.578

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18408038490137614205
10616163 171 18339644554843106015
10967382 1 18411701019235634500
11370993 70 18336543906082422923
11471102 20 18411980277961994556
11615757 297 17846504759126840977
12107183 9 17766005999990843769
12633257 1 18123474877821573523
13140716 1 18124586742170756384
14178342 30 18125714583329223880
14251717 144 18413389843204807878
14252887 29 17560810930694173972
15196674 1 18410575093263589003
15219456 202 18408886239456491429
15375358 24 18334012821878069027
15375462 189 18060414737725878225
15375462 6 18410575080384221884
15442244 35 18123754153717168680
15536298 74 18412545392404755779
15635459 17 18409736144554247387
17492 89 18338516344212605923
17834074 16 18410294722367806005
18681886 176 18264488554634946184
19107657 46 18411139151593022319
200 152 18131068251347132737
20279233 1 18333455356545059185
20645477 56 18113897131465487941
20645477 70 18343301448685623519
21267235 1 18411428318576468231
21501502 16 18269280053755474984
221490 88 18337398153729426314
23402539 116 17894904161385613924
23557571 272 17458337533775811309
23558518 356 18191034408508759761
23559900 14 18337947892194282848
239999 70 18273223010301206846
2871803 45 18410013230105672732
3060560 45 18412547634984287700
33824 294 18411136961259785186
34934 24 18412258463093801375
3545911 37 18335422378689592973
4214541 1 18408885118623449677
474229 33 18338799043459996640
4921388 177 16226341395046023995
5104073 3 18410012092076613609
5283173 99 18115857526185242989
543358 83 18341055094869396345
58051976 378 18413389838962672692
7364860 26 18412825755338169752
77779 3 18409449193742043617
81539 233 18334858350794066174
8272917 22 18271530805813028167
9709674 26 18407763629489686651

> <PUBCHEM_SHAPE_MULTIPOLES>
347.84
9.38
2.54
0.68
5.56
0.94
-0.01
0.09
-0.1
-1.95
0.01
0.15
0.07
0.48

> <PUBCHEM_SHAPE_SELFOVERLAP>
755.158

> <PUBCHEM_SHAPE_VOLUME>
188.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$