10087
  -OEChem-10091909203D

 27 29  0     0  0  0  0  0  0999 V2000
    0.0258    1.6648   -1.7397 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0622    1.7733    1.8157 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0534    3.4292    0.2534 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0047    1.1145   -0.4369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1835    0.1745   -0.2462 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1779    0.1760   -0.2467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7258   -1.1370    0.0172 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7219   -1.1361    0.0171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5376    0.4661   -0.2970 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5315    0.4682   -0.3027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0040    2.2438    0.5462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6259   -2.1690    0.2273 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6233   -2.1672    0.2260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4436   -0.5743   -0.0849 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4389   -0.5715   -0.0923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9924   -1.8791    0.1740 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9893   -1.8762    0.1693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8904    1.4720   -0.4963 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8826    1.4741   -0.5049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2932   -3.1815    0.4305 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2919   -3.1800    0.4298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8612    1.9998   -1.9552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5113   -0.3742   -0.1199 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5063   -0.3707   -0.1309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7168   -2.6731    0.3363 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7147   -2.6695    0.3301 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0651    2.4989    2.4757 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 22  1  0  0  0  0
  2 11  1  0  0  0  0
  2 27  1  0  0  0  0
  3 11  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 11  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  2  0  0  0  0
  6  8  1  0  0  0  0
  6 10  2  0  0  0  0
  7  8  1  0  0  0  0
  7 12  2  0  0  0  0
  8 13  2  0  0  0  0
  9 14  1  0  0  0  0
  9 18  1  0  0  0  0
 10 15  1  0  0  0  0
 10 19  1  0  0  0  0
 12 16  1  0  0  0  0
 12 20  1  0  0  0  0
 13 17  1  0  0  0  0
 13 21  1  0  0  0  0
 14 16  2  0  0  0  0
 14 23  1  0  0  0  0
 15 17  2  0  0  0  0
 15 24  1  0  0  0  0
 16 25  1  0  0  0  0
 17 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10087

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 -0.68
10 -0.15
11 0.66
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 0.15
19 0.15
2 -0.65
20 0.15
21 0.15
22 0.4
23 0.15
24 0.15
25 0.15
26 0.15
27 0.5
3 -0.57
4 0.63
5 -0.14
6 -0.14
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 1 donor
1 2 acceptor
1 3 acceptor
3 2 3 11 anion
5 4 5 6 7 8 rings
6 5 7 9 12 14 16 rings
6 6 8 10 13 15 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
0000276700000001

> <PUBCHEM_MMFF94_ENERGY>
53.711

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.82

> <PUBCHEM_SHAPE_FINGERPRINT>
104564 63 18269847414608290315
108231 29 18338519745673210458
10967382 1 18193839464281101150
11132069 177 18409721855277207370
12035759 4 17972070052471307124
12382932 28 18411981347166284242
12423570 1 16455194530729253428
13027679 85 18412262852365852469
13132413 78 18342183292657686125
13134695 92 18341884234353625101
13140716 1 18336264552698549346
14617773 55 18128257774734693800
14817 1 11068619776838881776
15001771 113 18336834086999722254
15490181 7 17403748138223221319
15906896 17 17697306318289813605
16945 1 18408602530796119612
193761 8 17473825022414902823
19591789 44 17328312849044315988
20510252 161 18198055876904702498
20511035 2 17905332075813739999
20588541 1 18407758148816011351
21029758 11 18412254035146036623
21267235 1 18335994107145197815
21296965 67 18342457045209157163
21501502 16 18048883996467284078
22721475 48 18335423499422947103
2334 1 18336547204522581518
23402539 116 18200301131014428199
23419403 2 17912889921084977281
23463225 33 18334295366138482838
23559900 14 18339916005861948538
2748010 2 18410850005704611158
3071541 158 18261109737573432109
3312278 4 18408888408288687158
34934 24 18411409631226861702
353137 74 18116991087759430978
394222 165 17169837910804252420
427121 178 16123066260513474409
53812653 166 18268708500950515009
5493415 88 18338233894135394083
7364860 26 18123752221023842959
81228 2 18191879919975641386

> <PUBCHEM_SHAPE_MULTIPOLES>
332.24
4.54
3.01
0.94
0.02
1.49
-0.05
-2.86
0.15
0.02
-0.52
-0.01
0.54
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
752.148

> <PUBCHEM_SHAPE_VOLUME>
175.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$