6484377
  -OEChem-05062421233D

 35 37  0     0  0  0  0  0  0999 V2000
    0.9033    2.1371   -0.0267 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2705   -0.1612    0.0052 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8903   -1.1473    0.0173 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9122   -1.3924    0.0220 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7993    1.0731   -0.0116 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8765    0.3636   -0.0054 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0944   -0.0359    0.0037 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4594    0.2921   -0.0019 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1930   -1.1459    0.0191 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1336    0.9431   -0.0103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1958   -0.7275    0.0106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1123    0.6619   -0.0075 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6349    0.9162   -0.0120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4055   -1.4227    0.0185 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2528   -2.1934    0.0334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2960    1.4188   -0.0185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5737   -0.6535    0.0074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5222    0.7422   -0.0109 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5743    0.0346   -1.2451 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6790    0.2973    1.2129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5720   -2.1070    0.0299 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829    2.0006   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4428   -2.5061    0.0326 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7887   -3.1799    0.1308 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9224   -2.0509    0.8842 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8136   -2.1743   -0.9033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2666    2.5036   -0.0327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5397   -1.1524    0.0130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4473    1.3129   -0.0193 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8730   -0.1019   -2.0759 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1445   -0.8938   -1.1357 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2669    0.8398   -1.5110 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3074   -0.5995    1.2186 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0430    0.2608    2.1043 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3260    1.1776    1.2857 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2  4  1  0  0  0  0
  2  7  1  0  0  0  0
  2 10  1  0  0  0  0
  3  7  1  0  0  0  0
  3 11  1  0  0  0  0
  3 21  1  0  0  0  0
  4  9  2  0  0  0  0
  5  7  2  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 13  2  0  0  0  0
  9 15  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  2  0  0  0  0
 12 16  2  0  0  0  0
 13 22  1  0  0  0  0
 14 17  1  0  0  0  0
 14 23  1  0  0  0  0
 15 24  1  0  0  0  0
 15 25  1  0  0  0  0
 15 26  1  0  0  0  0
 16 18  1  0  0  0  0
 16 27  1  0  0  0  0
 17 18  2  0  0  0  0
 17 28  1  0  0  0  0
 18 29  1  0  0  0  0
 19 30  1  0  0  0  0
 19 31  1  0  0  0  0
 19 32  1  0  0  0  0
 20 33  1  0  0  0  0
 20 34  1  0  0  0  0
 20 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6484377

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 -0.57
10 0.62
11 -0.15
12 0.23
13 -0.05
14 -0.15
15 0.06
16 -0.15
17 -0.15
18 -0.15
19 0.37
2 -0.06
20 0.37
21 0.27
22 0.15
23 0.15
27 0.15
28 0.15
29 0.15
3 0.03
4 -0.51
5 -0.57
6 -0.84
7 0.25
8 0.03
9 0.37

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0062F19900000001

> <PUBCHEM_MMFF94_ENERGY>
62.6186

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.629

> <PUBCHEM_SHAPE_FINGERPRINT>
12107183 9 17690844454251508331
12236239 1 17704072893256475921
12507557 5 18341613733161111649
13073987 5 18339925918382321091
13862211 1 18409443713247670970
14251764 18 18113894979797116176
14341114 176 18411989035690305547
14528608 73 18409171043212328292
15196674 1 18410573946829262723
15536298 74 18412545379562136331
15788980 27 15719105864177160098
1601671 61 18409448081377221060
17834072 33 18412262839327930903
1813 80 17095527262115086886
18681886 176 18342454898068459176
200 152 18131068242999628859
20645477 70 18340487751228157046
21033648 29 17060042727668159337
21267235 1 18338806705776611183
21421861 104 17678447568196726186
21709351 56 18336540607826991557
23402539 116 18040428906446683981
23402655 69 18412543185123699743
23559900 14 18341043099474209569
239999 70 18131075935512890182
300161 21 18411412895755064183
3004659 81 18188493471950277766
34797466 226 17131835395496843176
34934 24 18413383246309354910
3545911 37 18411702088846047513
4072396 5 18336254687944134186
4073 2 18041005063155950835
4214541 1 18410575080985491469
42630746 31 18413387623234522382
4340502 62 16660363675708981890
4990 188 18059584585383449998
5104073 3 18339081493251989475
542803 24 17603587438867146180
59755656 215 18411706457033938526
67856867 119 18262236745566545429
7495541 125 13623830344237193269
77779 3 18410294696861765799
9709674 26 18336833073788912723

> <PUBCHEM_SHAPE_MULTIPOLES>
380.82
13.79
1.71
0.75
0.36
0.27
0.01
-0.39
-0.03
-0.04
-0.01
0.91
-0.03
0.1

> <PUBCHEM_SHAPE_SELFOVERLAP>
830.649

> <PUBCHEM_SHAPE_VOLUME>
209

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$