20980738
  -OEChem-04252407053D

 24 25  0     0  0  0  0  0  0999 V2000
   -3.2350   -2.3179   -0.4152 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4049    2.2239    0.4031 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2774   -1.1281   -0.2080 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3458   -0.0515   -0.0063 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0606   -0.0276    0.0040 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8609    0.0376    0.0023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6144    0.0600    0.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5709    0.8129   -0.9146 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5458   -0.7592    0.9198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2876    1.2010    0.2127 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6503   -0.0055    0.0036 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9655    0.7914   -0.9139 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9404   -0.7808    0.9204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6591   -1.2462   -0.2239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7703    1.1901    0.2147 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0555    1.4365   -1.6412 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0092   -1.3673    1.6441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7225   -1.9652   -0.3631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7963    2.1516    0.3906 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5075    1.3990   -1.6343 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4626   -1.4053    1.6408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3609   -0.0964   -0.0108 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5758    0.5338   -0.6610 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5576   -0.6058    0.6684 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  2  0  0  0  0
  2 15  2  0  0  0  0
  3  7  1  0  0  0  0
  3 14  1  0  0  0  0
  3 18  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  4 22  1  0  0  0  0
  5 11  1  0  0  0  0
  5 23  1  0  0  0  0
  5 24  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  7 10  2  0  0  0  0
  8 12  1  0  0  0  0
  8 16  1  0  0  0  0
  9 13  2  0  0  0  0
  9 17  1  0  0  0  0
 10 15  1  0  0  0  0
 10 19  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 20  1  0  0  0  0
 13 21  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
20980738

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.57
10 -0.14
11 0.1
12 -0.15
13 -0.15
14 0.69
15 0.62
16 0.15
17 0.15
18 0.37
19 0.15
2 -0.57
20 0.15
21 0.15
22 0.37
23 0.4
24 0.4
3 -0.54
4 -0.49
5 -0.9
6 0.03
7 0.08
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
9

> <PUBCHEM_CONFORMER_ID>
0140240200000001

> <PUBCHEM_MMFF94_ENERGY>
50.7705

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.637

> <PUBCHEM_SHAPE_FINGERPRINT>
10616163 171 18411138060460969094
11578080 2 17826476046784043348
12236239 1 18186801378671760872
124424 183 17060052602008767346
12500047 106 18272082751865103545
13296908 3 16988846089847085470
13538477 17 18409163286037239257
13760787 19 18408886204991368578
13760787 5 16877664552832273422
14144814 61 18260547805495643632
15279307 12 18334857173678050339
15669948 3 18412822495336841759
15775835 57 18334299725424656768
16752209 62 18342162389389590199
16945 1 18343584040738751213
1741750 31 18129105528665705705
18186145 218 17022623083047586250
18522853 266 18341896251271400278
19026448 4 17847061086746866384
19422 9 18334013904173047118
200 152 18114175384472680935
20279233 1 16773798090864277532
20645477 56 18270967851749697473
20645477 70 15502638383204212922
21267235 1 18334867129238032498
22445834 79 18186798045824768131
23402539 116 18341325660586769494
23402655 69 17967809418906591420
23557571 272 18060704987247071080
23559900 14 18059576824651943358
23598291 2 18187374258832385204
474 4 17604718922785927084
5104073 3 18408321086406517704
57096353 35 18116156743170186814
573450 72 18409157797369663610
633830 44 17531546316614354534
77492 1 18186519908121892804
77779 3 18413108360065391546

> <PUBCHEM_SHAPE_MULTIPOLES>
282.01
7.72
1.7
0.86
3.3
0.12
0
0.01
-0.01
-2.19
0.03
0.37
0
-1.07

> <PUBCHEM_SHAPE_SELFOVERLAP>
610.546

> <PUBCHEM_SHAPE_VOLUME>
153

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$