3283315
  -OEChem-05102416563D

 34 36  0     1  0  0  0  0  0999 V2000
   -4.5810   -0.2281   -0.9722 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8529   -1.8050    0.5041 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4372    1.4533   -0.4594 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.0125   -0.5825    0.1263 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2748   -1.2443   -0.0012 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1384    0.2754   -0.1467 N   0  3  0  0  0  0  0  0  0  0  0  0
   -2.0847    1.0447   -0.3811 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6379    1.5358   -0.6315 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2611   -0.4391   -0.6914 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4144    1.4733    1.0626 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4199    0.4872   -0.3448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5701    2.7048    0.3140 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0573   -0.8386   -0.0311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5353    2.6658    1.2382 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7804    0.8375   -0.3988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6240   -0.9163   -0.3028 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0665   -1.7600    0.2911 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7694   -0.0980   -0.1000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4121   -1.3942    0.2539 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7425   -3.1717    0.6709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7510    1.6208   -1.0432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5410    1.8658   -1.6729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1473   -0.6137   -1.7695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1715    0.7098    1.8086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4714    1.7400    1.1585 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1848    3.4772    0.2636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4900   -2.2176    0.1769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6521    3.3913    2.0297 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0403    1.8583   -0.6719 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1685   -2.1361    0.4998 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0844   -3.1923    1.5460 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2584   -3.6901   -0.1634 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6389   -3.7446    0.9325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4836   -0.5265   -0.7304 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 34  1  0  0  0  0
  2 16  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 27  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 21  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 22  1  0  0  0  0
  9 16  1  0  0  0  0
  9 23  1  0  0  0  0
 10 14  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 13  2  0  0  0  0
 11 15  1  0  0  0  0
 12 14  2  0  0  0  0
 12 26  1  0  0  0  0
 13 17  1  0  0  0  0
 14 28  1  0  0  0  0
 15 18  2  0  0  0  0
 15 29  1  0  0  0  0
 17 19  2  0  0  0  0
 17 20  1  0  0  0  0
 18 19  1  0  0  0  0
 19 30  1  0  0  0  0
 20 31  1  0  0  0  0
 20 32  1  0  0  0  0
 20 33  1  0  0  0  0
M  CHG  2   3  -1   6   1
M  END
> <PUBCHEM_COMPOUND_CID>
3283315

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
5
1
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 -0.15
16 0.66
17 -0.14
18 0.13
19 -0.15
2 -0.57
20 0.14
26 0.15
27 0.4
28 0.15
29 0.15
3 -0.52
30 0.15
34 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 16 anion
5 7 8 10 12 14 rings
6 11 13 15 17 18 19 rings
6 5 7 8 9 11 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
0032197300000002

> <PUBCHEM_MMFF94_ENERGY>
62.7875

> <PUBCHEM_FEATURE_SELFOVERLAP>
56.187

> <PUBCHEM_SHAPE_FINGERPRINT>
108231 29 18268148841137279697
10967382 1 18337109076618163382
1100329 8 18194967576365224027
12553582 1 18270948142303077271
13027679 85 18340485685670264085
13032168 30 18411985766734754105
13140716 1 18122350335034933563
14178342 30 18122331390313687384
14223421 5 18266179426669984383
14787075 74 18266456696905250518
14790565 3 18338526329979797077
15196674 1 18408321094658763430
15209289 33 18413110580188989338
15309172 13 18261961752022090104
15420108 30 15246776164980529001
15442244 35 17906451030774406034
16945 1 17905326221604159519
19591789 44 18048036564738408395
200 152 18411694396469923879
20449540 30 18337104558233778213
20510252 161 18413390947138120632
21029758 11 18342452698945093629
21069387 34 15647605653962653472
21267235 1 18410018736122247751
21501502 16 18196087742258514018
21524375 3 18410571773913609450
23236772 104 18339362972365255241
2334 1 18338232652736773751
23366157 5 17898015620916974370
23388829 49 18410017615388887077
23402539 116 18272644683895698743
23419403 2 16175880635944591142
23557571 272 18059862735675743236
23558518 356 18265628580008275650
23559900 14 18195517109094033126
23566358 27 18122921827794500382
2748010 2 15527426198299846663
283562 15 18410854356358561649
2871803 45 18409725145016135630
312423 11 18337117752737132790
3312278 4 18409445873784831071
34934 24 18340484474668613869
350125 39 18337669720585473474
352729 6 18262811786280198626
43471831 8 18335135346009630490
474229 33 18408602591416499414
5104073 3 18341047415990013786
5486654 2 18337393854472054718
7097593 13 17614842916105120698
7364860 26 17980199686934144238
74978 22 17834674890032299158
9709674 26 18340773620061789694

> <PUBCHEM_SHAPE_MULTIPOLES>
378.15
7.23
2.93
0.9
3.93
0.13
-0.1
0.72
0.84
-0.7
-0.95
-0.5
-0.21
-0.85

> <PUBCHEM_SHAPE_SELFOVERLAP>
831.085

> <PUBCHEM_SHAPE_VOLUME>
204.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$