3112185
  -OEChem-04182404353D

 31 33  0     1  0  0  0  0  0999 V2000
   -4.5461   -0.3695   -0.9266 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8571   -1.8432    0.6699 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0331   -0.8399    0.2515 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.5054    1.1507   -0.5090 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2659   -1.3777    0.1363 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1793    0.0104   -0.0989 N   0  3  0  0  0  0  0  0  0  0  0  0
   -2.0251    0.8919   -0.4223 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5672    1.3316   -0.7023 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2323   -0.6073   -0.6187 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3505    1.4371    0.9825 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4668    0.2860   -0.3306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4776    2.5681    0.1510 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0747   -1.0038    0.0821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4466    2.6206    1.0706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6065   -1.0243   -0.2016 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8347    0.6022   -0.4044 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0627   -1.9189    0.4792 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8023   -0.3283   -0.0297 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4160   -1.5856    0.4209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6766    1.4294   -1.1300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4596    1.5785   -1.7655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1186   -0.8664   -1.6796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1268    0.7282    1.7862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4019    1.7327    1.0523 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2939    3.3181    0.0454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4819   -2.3388    0.3775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5506    3.4071    1.8035 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1174    1.5933   -0.7535 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7810   -2.9114    0.8246 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1392   -2.3359    0.7301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4558   -0.6292   -0.6672 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 31  1  0  0  0  0
  2 15  2  0  0  0  0
  3  6  1  0  0  0  0
  4  6  2  0  0  0  0
  5  9  1  0  0  0  0
  5 13  1  0  0  0  0
  5 26  1  0  0  0  0
  6 18  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 20  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 21  1  0  0  0  0
  9 15  1  0  0  0  0
  9 22  1  0  0  0  0
 10 14  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 13  2  0  0  0  0
 11 16  1  0  0  0  0
 12 14  2  0  0  0  0
 12 25  1  0  0  0  0
 13 17  1  0  0  0  0
 14 27  1  0  0  0  0
 16 18  2  0  0  0  0
 16 28  1  0  0  0  0
 17 19  2  0  0  0  0
 17 29  1  0  0  0  0
 18 19  1  0  0  0  0
 19 30  1  0  0  0  0
M  CHG  2   3  -1   6   1
M  END
> <PUBCHEM_COMPOUND_CID>
3112185

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
2
4
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 -0.65
10 0.14
11 -0.14
12 -0.29
13 0.1
14 -0.29
15 0.66
16 -0.15
17 -0.15
18 0.13
19 -0.15
2 -0.57
25 0.15
26 0.4
27 0.15
28 0.15
29 0.15
3 -0.52
30 0.15
31 0.5
4 -0.52
5 -0.87
6 0.91
8 0.28
9 0.43

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.6

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

> <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>
002F7CF900000001

> <PUBCHEM_MMFF94_ENERGY>
58.3974

> <PUBCHEM_FEATURE_SELFOVERLAP>
56.187

> <PUBCHEM_SHAPE_FINGERPRINT>
108231 29 18338517572461625419
10906281 52 18270692982859598789
10967382 1 18265897045507726844
11680986 33 17977664534847115353
12553582 1 18270668874802478159
12788726 201 17986099718005729977
13027679 85 18339921623309796093
13032168 30 18408045112707899883
13140716 1 18122349244055250595
14178342 30 18122051014885534258
14787075 74 18190743235400572198
15196674 1 18407759235748322068
15442244 35 18049440340734734426
16945 1 18337965497159675567
200 152 18410287021512634455
20449540 30 18335979757727774109
20510252 161 18342740693418103912
21029758 11 18341608261177441597
21069387 34 15358247183286554680
21267235 1 18408892836204933503
21501502 16 18267583494660906282
22112679 90 18130245821150440361
2297311 6 18272664445604346724
23236772 104 18336548218250362489
23388829 49 18409174298481202717
23402539 116 18201430398286322871
23557571 272 18130511851002410766
23559900 14 18337667620425775324
23566358 27 18122078506765954502
2748010 2 18268691944210668197
2871803 45 18334851706121125542
312423 11 18263652783863215206
3312278 4 18408319969519782559
427121 178 16339237973560294009
5104073 3 18339920416587341698
537710 114 18334860566506691077
7097593 13 17612585627565934898
9709674 26 18340492149490913518

> <PUBCHEM_SHAPE_MULTIPOLES>
357.57
7.56
2.46
0.88
5.05
0.96
0.06
-2.14
-0.49
-1.2
0.64
-0.42
0.18
-0.67

> <PUBCHEM_SHAPE_SELFOVERLAP>
788.274

> <PUBCHEM_SHAPE_VOLUME>
191.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$