54679939
  -OEChem-04252405333D

 27 29  0     0  0  0  0  0  0999 V2000
   -1.3171    2.0631    0.0006 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.1691   -1.2808   -0.0004 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4150    2.1601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5904   -2.6066    0.0002 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5154   -1.5959   -0.0004 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2392    1.3162    0.0002 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4200   -0.3704   -0.0003 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4568    0.7942    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7926   -0.4150   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0534    0.8939    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8668    0.9023    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5158    0.6434   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5768   -0.2371   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9047   -1.5857   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6957    1.3874   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5703   -0.7505    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9300    0.7377   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8045   -1.4002    0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9844   -0.6562    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0014   -2.4708   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3703    2.3265    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6616   -0.2315   -0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6680    2.4739   -0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6855   -1.3749    0.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8489    1.3165   -0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8481   -2.4854    0.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3833    2.0648   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 10  1  0  0  0  0
  2 19  1  0  0  0  0
  3 11  1  0  0  0  0
  3 27  1  0  0  0  0
  4 14  2  0  0  0  0
  5  9  1  0  0  0  0
  5 14  1  0  0  0  0
  5 20  1  0  0  0  0
  6 10  1  0  0  0  0
  6 12  1  0  0  0  0
  6 21  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  2  0  0  0  0
  8  9  2  0  0  0  0
  8 11  1  0  0  0  0
 11 13  2  0  0  0  0
 12 15  2  0  0  0  0
 12 16  1  0  0  0  0
 13 14  1  0  0  0  0
 13 22  1  0  0  0  0
 15 17  1  0  0  0  0
 15 23  1  0  0  0  0
 16 18  2  0  0  0  0
 16 24  1  0  0  0  0
 17 19  2  0  0  0  0
 17 25  1  0  0  0  0
 18 19  1  0  0  0  0
 18 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54679939

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
7
5
4
8
9
3
10
2
6

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 -0.08
10 0.46
11 0.12
12 0.1
13 -0.14
14 0.62
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 0.19
2 -0.19
20 0.37
21 0.4
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.45
3 -0.53
4 -0.57
5 -0.49
6 -0.58
7 -0.57
8 -0.01
9 0.29

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 3 donor
1 4 acceptor
1 5 donor
1 6 donor
3 6 7 10 cation
5 1 7 8 9 10 rings
6 12 15 16 17 18 19 rings
6 5 8 9 11 13 14 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>
26

> <PUBCHEM_CONFORMER_ID>
0342598300000001

> <PUBCHEM_MMFF94_ENERGY>
50.2918

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.679

> <PUBCHEM_SHAPE_FINGERPRINT>
10595046 47 18335704991917072180
10616163 171 18412263921675851535
11315181 36 18273217486968249168
12107183 9 17761492487299210288
12236239 1 17967818240642875052
13167823 11 18410291432328035174
13288520 33 18411702088677210053
14251731 8 18409729521624791796
14341114 176 18411986840993802152
15042514 8 18408890663905841665
15196674 1 18410574002705840704
15352361 1 18410855494493174926
17492 89 18192432089803846675
17804303 29 18341895203420822625
17834072 33 18408325505817153148
17844677 252 18411707598962501960
1813 80 17240484710426181868
18186145 218 15574999511002214460
19141452 34 18409451358416175421
200 152 18201718461653045008
20261772 1 17917710253370958182
20281475 54 18410014368114192348
20374829 77 18408038503038035002
20645477 70 18412265013256680966
21065198 57 18412824689917664296
21267235 1 18409455803438288355
221490 88 18264212576535437904
23402539 116 18409726248843875140
23559900 14 18341324539922591176
239999 70 18272375270168239518
26918003 58 18201435848715761728
2871803 45 18260543442141362194
3004659 81 18333449825117720760
3268164 11 16515676724032214933
335352 9 18410573986143436245
3545911 37 18411139104137424348
4073 2 18113905991713715130
42 15 18410857650915073116
4214541 1 18410855443048824705
4921388 177 16515696584061166587
5104073 3 18413669119269163576
559249 180 18336824204153613971
573450 72 18335132085828363361
633830 44 16950289502584790737
67856867 119 18334858376817798660
7495541 125 17989202689989694792
77779 3 18410575097759165760
9709674 26 18262805188809109290

> <PUBCHEM_SHAPE_MULTIPOLES>
360.91
12.7
2.21
0.59
7.78
0.23
0
3.92
0
-1.95
0
0.01
-0.02
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
784.515

> <PUBCHEM_SHAPE_VOLUME>
199.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$