9883304
  -OEChem-09042102083D

 33 35  0     0  0  0  0  0  0999 V2000
   -0.4155   -2.4057    0.0121 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0563    2.8995   -0.0023 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9254    2.2302    0.0255 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9356   -2.8033    0.0045 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7343    1.0176   -0.0176 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8565   -0.7396   -1.2222 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0271   -0.8079    1.0434 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6193   -0.2900    0.0141 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4486    1.0960    0.0103 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9090   -0.8346    0.0215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9075   -0.6014    0.0030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0783    0.7846   -0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5524   -1.1893    0.0103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9065    1.6839    0.0023 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0214    0.0075    0.0254 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5676    1.9374    0.0143 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8511    1.3905    0.0218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0266   -1.4428    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3681    1.3292   -0.0077 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1713   -2.3109    0.0262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4804    0.4872   -0.0105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3100   -0.8958   -0.0066 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3743   -0.5423    0.0329 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4458    3.0178    0.0115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5139    2.4067   -0.0108 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2265   -2.5951    0.0357 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7470   -2.7717    0.9250 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7608   -2.7749   -0.8773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1803   -1.5479   -0.0089 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6115    3.1507    0.0221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0095   -3.0869    0.0123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6670    1.9878   -0.0196 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7646   -1.1107   -1.2106 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2 14  2  0  0  0  0
  3 17  1  0  0  0  0
  3 30  1  0  0  0  0
  4 18  1  0  0  0  0
  4 31  1  0  0  0  0
  5 21  1  0  0  0  0
  5 32  1  0  0  0  0
  6 23  1  0  0  0  0
  6 33  1  0  0  0  0
  7 23  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 16  2  0  0  0  0
 10 15  1  0  0  0  0
 10 20  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 11 18  1  0  0  0  0
 12 14  1  0  0  0  0
 12 19  1  0  0  0  0
 15 17  2  0  0  0  0
 15 23  1  0  0  0  0
 16 17  1  0  0  0  0
 16 24  1  0  0  0  0
 18 22  2  0  0  0  0
 19 21  2  0  0  0  0
 19 25  1  0  0  0  0
 20 26  1  0  0  0  0
 20 27  1  0  0  0  0
 20 28  1  0  0  0  0
 21 22  1  0  0  0  0
 22 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9883304

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.57
10 -0.14
11 0.09
12 0.09
13 0.4
14 0.4
15 0.09
16 -0.15
17 0.08
18 0.08
19 -0.15
2 -0.57
20 0.14
21 0.08
22 -0.15
23 0.63
24 0.15
25 0.15
29 0.15
3 -0.53
30 0.45
31 0.45
32 0.45
33 0.5
4 -0.53
5 -0.53
6 -0.65
7 -0.57
8 0.09
9 0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 1 acceptor
1 2 acceptor
1 3 donor
1 4 donor
1 5 donor
1 6 acceptor
1 7 acceptor
3 6 7 23 anion
6 11 12 18 19 21 22 rings
6 8 9 10 15 16 17 rings
6 8 9 11 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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>
192

> <PUBCHEM_CONFORMER_ID>
0096CEA800000001

> <PUBCHEM_MMFF94_ENERGY>
82.9373

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.921

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18411129277384295271
10616163 171 18412265047120832887
10967382 1 18410855438938181419
1100329 8 18410009957171827281
11132069 177 18342454841780080242
11578080 2 17130409405956030459
12011746 2 18411703144954315542
12236239 1 17749109972305233002
12553582 1 18410566262868831221
12838862 33 18266157505246758185
13140716 1 18338793519636097648
13583140 156 14692562243278618902
13862211 1 18410568474861670507
14790565 3 18338243759564801988
15099037 51 18410855443354500655
15196674 1 18338516442658418505
15536298 74 18341894129757989992
16945 1 18338235951245068872
17492 89 18266741470512588806
17804303 29 18411983567680031485
1813 80 17240478143458245836
18186145 218 18041270049678845486
19141452 34 18343584057934548751
19591789 44 18339079414123982827
200 152 17988922279958982381
20028762 73 18201995560159010031
20691752 17 17458895041725735898
21267235 1 18410582785919508635
21421861 104 17897156927662049450
21452121 103 18199740505239687936
21859007 373 17824797002239248716
221490 88 18264496259072396250
2334 1 18338797943784708587
23402539 116 18343012298681567031
23557571 272 18059020467046164092
23559900 14 18341611546906784712
23566358 2 18195244412534421974
2748010 2 18339078323217750165
2871803 45 18409165493734812460
3004659 81 18334297569957566836
335352 9 18410573963681896334
34934 24 18410851083946948763
350125 39 18409728478702444056
3545911 37 18411420583509303103
3680242 22 18263645073906166226
4214541 1 18410573998431965931
5104073 3 18338797917640430833
59755656 215 18339082579525436422
8809292 202 18334297595094380891
9709674 26 18265617773817863402
9981440 41 17253430613861962880

> <PUBCHEM_SHAPE_MULTIPOLES>
432.24
9.75
2.7
0.68
0.33
0.05
-0.02
0.3
-0.06
0.22
0.02
-0.42
0.06
0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
981.503

> <PUBCHEM_SHAPE_VOLUME>
224.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$