9569633
  -OEChem-10101915563D

 25 26  0     0  0  0  0  0  0999 V2000
    3.8918    0.9950    0.6669 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6523    0.4082    0.9286 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5010    0.1632   -0.0336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7281   -0.5358    0.0584 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7010   -0.5621   -0.0743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5122    1.5667   -0.0823 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6934   -1.9564   -0.0248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7171   -1.9394    0.1067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9301    0.1892    0.0989 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0049    0.0881   -0.1688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5135   -2.6438    0.0653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7158    2.2709   -0.0406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9226    1.5835    0.0498 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5970    0.3728   -1.5504 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6229   -2.5195   -0.0565 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4071    2.1430   -0.1531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6484   -2.4974    0.1772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8851   -0.3274    0.1694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5190   -3.7293    0.1035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7109    3.3564   -0.0790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8593    2.1323    0.0821 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7717    1.4467   -1.6607 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5397   -0.1697   -1.6637 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9089    0.0478   -2.3362 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2222    1.1628    1.5656 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 25  1  0  0  0  0
  2 10  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5  7  2  0  0  0  0
  5 10  1  0  0  0  0
  6 12  1  0  0  0  0
  6 16  1  0  0  0  0
  7 11  1  0  0  0  0
  7 15  1  0  0  0  0
  8 11  2  0  0  0  0
  8 17  1  0  0  0  0
  9 13  1  0  0  0  0
  9 18  1  0  0  0  0
 10 14  1  0  0  0  0
 11 19  1  0  0  0  0
 12 13  2  0  0  0  0
 12 20  1  0  0  0  0
 13 21  1  0  0  0  0
 14 22  1  0  0  0  0
 14 23  1  0  0  0  0
 14 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9569633

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
4
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.34
10 0.3
11 -0.15
12 -0.15
13 -0.15
14 0.06
15 0.15
16 0.15
17 0.15
18 0.15
19 0.15
2 -0.51
20 0.15
21 0.15
25 0.4
5 0.09
6 -0.15
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 anion
1 2 acceptor
6 3 4 5 7 8 11 rings
6 3 4 6 9 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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>
2

> <PUBCHEM_CONFORMER_ID>
0092056100000001

> <PUBCHEM_MMFF94_ENERGY>
49.6643

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.324

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18050566244498512583
10967382 1 18338237038177762853
11132069 177 18411420630780291169
12423570 1 8186128617397927741
12716758 59 18341060656915341670
13140716 1 18121787398367003123
13380535 76 18338792317129910331
13538477 17 18041563662549691166
13764800 53 18336559264869389505
14420673 8 18193259808029116602
14614273 12 18261664888035269837
14648413 74 17616253581228625337
15669948 3 18263928898509347806
15775835 57 18340768156646715032
16945 1 18409736191914659303
17804303 29 18266177232580220458
17846911 113 18411693288136473673
18186145 218 18059866008393499192
193761 8 18266178318906389331
20510252 161 18342460386567041880
20645476 183 17822869661439551830
20871998 184 18270965781295827535
21501502 16 18050569547723722585
21524375 3 18338798892703786991
22802520 49 18129682827862211494
2334 1 17762060239099862397
23402539 116 18127114480437597647
23419403 2 16838786018868251859
23493267 7 17677354726241593251
23552423 10 17903362502917477087
23557571 272 18127422369795221484
23559900 14 18271818895962508622
2748010 2 18192724353753995423
305870 269 18263638459724978250
3071541 158 17470456127113555439
3071541 236 18260543463363101619
43471831 8 18334856082751238283
53812653 166 18343580729044874129
53812653 8 18261408774555364964
6333449 129 18341326773036111297
7364860 26 17909828730304873895
77492 1 17531527693514735692
81228 2 18267592496822778947

> <PUBCHEM_SHAPE_MULTIPOLES>
277.26
4.65
2.55
0.86
2.32
1.04
0.16
-2.46
-0.34
-1.14
-0.07
0.69
-0.15
0.15

> <PUBCHEM_SHAPE_SELFOVERLAP>
601.508

> <PUBCHEM_SHAPE_VOLUME>
153.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$