70438702
  -OEChem-04262415343D

 28 29  0     0  0  0  0  0  0999 V2000
   -1.8385    3.0911    0.6057 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4131    2.1358   -0.5505 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3745    1.1586   -0.4303 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5457   -0.2232    2.6426 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3112   -0.0841    2.2498 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3851   -0.1642   -1.9268 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2264   -0.9537   -0.4118 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0554   -0.3120   -0.6241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3972   -0.2008   -0.3218 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8530    0.1036    0.4300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2800   -2.3428   -0.2973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6215   -0.8370   -0.1172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5044   -2.9790   -0.0926 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0671    0.7101    0.1275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6752   -2.2262   -0.0026 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4412    0.8800   -1.2008 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5726    0.4296   -2.1819 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4696   -0.0708    1.8240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3700    1.8850    0.2782 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6228   -2.9453   -0.3654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5614   -0.2955   -0.0709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5464   -4.0607   -0.0049 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7366    1.0716    0.9033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6290   -2.7228    0.1499 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3815    1.3527   -1.4605 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8173    0.5391   -3.2332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7118    1.4109    1.2051 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2782   -0.3400    3.5791 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2 19  1  0  0  0  0
  3  9  1  0  0  0  0
  3 19  1  0  0  0  0
  4 18  1  0  0  0  0
  4 28  1  0  0  0  0
  5 18  2  0  0  0  0
  6  8  1  0  0  0  0
  6 17  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  2  0  0  0  0
  8 10  2  0  0  0  0
  9 12  2  0  0  0  0
 10 14  1  0  0  0  0
 10 18  1  0  0  0  0
 11 13  1  0  0  0  0
 11 20  1  0  0  0  0
 12 15  1  0  0  0  0
 12 21  1  0  0  0  0
 13 15  2  0  0  0  0
 13 22  1  0  0  0  0
 14 16  2  0  0  0  0
 14 23  1  0  0  0  0
 15 24  1  0  0  0  0
 16 17  1  0  0  0  0
 16 25  1  0  0  0  0
 17 26  1  0  0  0  0
 19 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70438702

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
28
16
31
39
43
21
34
27
17
41
23
22
9
36
29
8
25
15
38
10
40
42
37
6
5
11
19
35
33
32
14
12
20
18
30
26
24
13
4
2
7
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 -0.34
10 0.09
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 0.16
18 0.63
19 0.96
2 -0.34
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
28 0.5
3 -0.36
4 -0.65
5 -0.57
6 -0.62
8 0.31
9 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
3 4 5 18 anion
6 6 8 10 14 16 17 rings
6 7 9 11 12 13 15 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>
0432CF2E00000001

> <PUBCHEM_MMFF94_ENERGY>
66.9761

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.58

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 17839498555218520625
11640471 11 17821729437684908293
12491281 212 18187379748000919228
12716301 132 18343014497578111691
13009979 54 17969478554967655218
13294875 104 17697029236964036360
13538477 17 18115293592061415391
13583140 156 17773007917965089690
13764800 53 18411146809699130473
13898156 1 17968363632780520270
13965767 371 17897163516020880252
14787075 74 16887236067101479530
14817 1 18054194839033780882
15375462 175 18339361967295759827
15534591 1 17895495694583598188
16752209 62 18335973251326846959
16945 1 18341047535653232254
17357990 137 18114463344955438636
18721546 61 18043557038433951892
19049666 15 17846225431755168918
20510252 161 18341059609048628063
20600515 1 17981580948405507803
22112679 90 17968084344121310108
22802520 49 17845669070223512100
228727 97 17678459885788494414
23236772 104 17677054662662243063
23352939 185 17410248369578714076
23419403 2 17060065890590102032
23526113 38 17346043268600617390
23557571 272 18199476635006797692
23559900 14 18058182626986920590
23598291 2 17677038041418577490
23598294 1 18335987553356725147
25610 171 18198890586492249147
2748010 2 17203321273421080728
3286 77 16271097079704590279
350125 39 18194137217648165399
621550 5 17342131373590575942
6442390 28 18127998342226407227
68419 9 18113612408722997634
6992083 37 17753020853270723234
77492 1 17676759985045995166
81228 2 18271250529448924775

> <PUBCHEM_SHAPE_MULTIPOLES>
353.87
5.03
2.64
1.89
1.18
1.02
0.92
0.83
-0.99
-3.65
-0.04
2.12
-0.06
-0.23

> <PUBCHEM_SHAPE_SELFOVERLAP>
772.039

> <PUBCHEM_SHAPE_VOLUME>
192.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$