13090
  -OEChem-10091909283D

 28 31  0     0  0  0  0  0  0999 V2000
   -4.6979    1.0975    0.0023 O   0  5  0  0  0  0  0  0  0  0  0  0
   -4.6976   -1.0977    0.0002 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0900    0.0000    0.0007 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.1343    0.0000   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5514   -0.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5726   -1.2250   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5724    1.2252   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2583    1.2250    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2582   -1.2251    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1444   -2.4289   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1450    2.4290   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5412    2.4289   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5408   -2.4289    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9751   -1.2081   -0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9748    1.2085   -0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6698    0.0002   -0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6607    1.2082    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6606   -1.2085    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3555   -0.0002    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3773   -3.3838   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3767    3.3840   -0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0635    3.3835   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0630   -3.3836    0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5065   -2.1585   -0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5062    2.1589   -0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2256    2.1379    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2255   -2.1382    0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4417   -0.0002    0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  2  3  2  0  0  0  0
  3 16  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 14  1  0  0  0  0
  7 11  1  0  0  0  0
  7 15  2  0  0  0  0
  8 12  1  0  0  0  0
  8 17  1  0  0  0  0
  9 13  1  0  0  0  0
  9 18  2  0  0  0  0
 10 13  2  0  0  0  0
 10 20  1  0  0  0  0
 11 12  2  0  0  0  0
 11 21  1  0  0  0  0
 12 22  1  0  0  0  0
 13 23  1  0  0  0  0
 14 16  2  0  0  0  0
 14 24  1  0  0  0  0
 15 16  1  0  0  0  0
 15 25  1  0  0  0  0
 17 19  2  0  0  0  0
 17 26  1  0  0  0  0
 18 19  1  0  0  0  0
 18 27  1  0  0  0  0
 19 28  1  0  0  0  0
M  CHG  2   1  -1   3   1
M  END
> <PUBCHEM_COMPOUND_CID>
13090

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.52
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 0.13
17 -0.15
18 -0.15
19 -0.15
2 -0.52
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
3 0.91

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
0000332200000001

> <PUBCHEM_MMFF94_ENERGY>
67.5217

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.734

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 17762338015847000459
10967382 1 18410856560003890374
1100329 8 18338513166125944506
11132069 177 18411975879978507768
11471102 20 18410289211682081293
11578080 2 16808129091748921646
11680986 33 18264774448367438074
11806522 49 18411136948237700759
12011746 2 18410578379325007934
12236239 1 17775286062986718603
12838862 33 18338778083998830888
13140716 1 18266169724813389336
13221675 6 18410573985177954830
13380535 76 18409450310138291002
13862211 1 18410569578831964786
14178342 30 17691390228815608264
14251717 144 18411136939410421767
14790565 3 18337681913655631980
15196674 1 18410855464438953357
15230672 131 13362581485928660283
15536298 74 18343582945158074374
1601671 61 18410857629107972665
16945 1 18410573985557607044
193761 8 17834113039970151200
19591789 44 18410855447343844022
200 152 18202842154273621581
20028762 73 18129942420276727943
20510252 161 18272369724838258112
20645477 70 18341047433001200831
20905425 154 18124597475194042614
21267235 1 18411145714419224950
21421861 104 17753611239364293043
221490 88 18264213684948431475
2334 1 17906453577858297792
23402539 116 18343293773795375782
23463225 33 18408603652141305824
23559900 14 18198630016176968284
238 59 17830127490586797453
25 1 18335698355717774670
2748010 2 18194403522768374118
2871803 45 18337107865268412070
335352 9 18410855430095111126
33824 294 18409446990170502898
34934 24 18339356483123299512
350125 39 18410012092493590920
4072396 5 18263346041277079666
484985 159 14645234564536752666
5104073 3 18410575080468345875
537710 114 18409735066696700244
5939293 188 18340483460882492512
69090 78 18341327872437138198
7364860 26 18342175566143071104
7832392 63 18269269226575412382
8809292 202 18187931715295937186
9709674 26 18410299103208613359

> <PUBCHEM_SHAPE_MULTIPOLES>
374.29
7.32
2.65
0.6
4.98
0
0
0
0
-0.85
0
-0.07
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
870.932

> <PUBCHEM_SHAPE_VOLUME>
192.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$