7116
  -OEChem-10091910553D

 24 25  0     0  0  0  0  0  0999 V2000
   -3.2813   -0.2034    0.0789 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7241   -0.3121   -1.4912 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4462   -1.5282    0.6591 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9530    0.9492    0.6587 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8614    0.2936   -0.0443 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7375   -0.5935    0.0248 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1712    0.7535    0.0030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5745    0.1638    0.0494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6390   -0.8714    0.0477 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2157    1.7828    0.0046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1480    1.4884    0.0277 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5475    1.0316   -0.0201 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6931   -1.6227    0.0229 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4831   -0.0034   -0.0213 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0566   -1.3281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9717   -1.9074    0.0568 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5264    2.8254   -0.0138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8578    2.3107    0.0203 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8909    2.0649   -0.0370 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3827   -2.6654    0.0393 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7760   -2.1430   -0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1721    1.2558   -0.0590 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5407   -0.4557   -0.0444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2780   -1.0238   -2.0079 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1  8  1  0  0  0  0
  2 24  1  0  0  0  0
  5 14  1  0  0  0  0
  5 22  1  0  0  0  0
  5 23  1  0  0  0  0
  6  7  2  0  0  0  0
  6  9  1  0  0  0  0
  6 13  1  0  0  0  0
  7 10  1  0  0  0  0
  7 12  1  0  0  0  0
  8  9  2  0  0  0  0
  8 11  1  0  0  0  0
  9 16  1  0  0  0  0
 10 11  2  0  0  0  0
 10 17  1  0  0  0  0
 11 18  1  0  0  0  0
 12 14  2  0  0  0  0
 12 19  1  0  0  0  0
 13 15  2  0  0  0  0
 13 20  1  0  0  0  0
 14 15  1  0  0  0  0
 15 21  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
7116

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 1.49
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 0.1
15 -0.15
16 0.15
17 0.15
18 0.15
19 0.15
2 -0.68
20 0.15
21 0.15
22 0.4
23 0.4
24 0.5
3 -0.65
4 -0.65
5 -0.9
8 -0.01
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

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

> <PUBCHEM_CONFORMER_ID>
00001BCC00000001

> <PUBCHEM_MMFF94_ENERGY>
43.0532

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.678

> <PUBCHEM_SHAPE_FINGERPRINT>
10967382 1 18410294705193393490
11132069 177 18411135831372130608
11401426 45 18413101766715767637
11471102 20 18409726253312779212
11806522 49 18411417349235321006
12032990 46 18410299115982284226
13214271 11 18412826889104118911
13221675 6 18412262839560013462
13296908 3 18335142003155905915
13380535 76 18408887347669278402
13760787 5 18335138674376676140
14144814 61 18411983550542295515
14251717 144 18412539929153601422
14252887 29 17988656189602826294
14289901 80 16200435762312180291
14576447 43 18200859790443292079
14993402 34 18130781278574835215
15196674 1 18410577270975668362
15536298 74 18271528602748110078
16945 1 18410009953045768712
18186145 218 17967253074491571187
19026448 4 16008749099922481448
19107657 46 18410014351050302687
200 152 18202275909964194373
20201158 50 18334858311633140171
20281475 54 18408605855127277843
20645477 70 18340199683450201991
21267235 1 18339371836998711259
21501502 16 18194965145497883736
21501925 9 18335972070300446410
221490 88 18046913946249818675
23402539 116 18272364270013039932
23402655 69 18341326691484740237
23463225 33 18409451371063472980
23559900 14 18334294228568196418
2748010 2 18194960747451372716
2871803 45 18335136458358343030
3312278 4 18409732850430044713
34934 24 18409725123868249115
5104073 3 18411982434061841426
528886 8 18411415133464771538
53655031 270 18411984641632871672
57096353 35 18411140242572686196
581208 293 18413102879455091232
8809292 202 18114187496449417051

> <PUBCHEM_SHAPE_MULTIPOLES>
289.95
7.49
1.67
0.76
0.27
0.05
0.14
-0.8
0.15
-0.09
-0.11
0.58
-0.05
-0.05

> <PUBCHEM_SHAPE_SELFOVERLAP>
620.789

> <PUBCHEM_SHAPE_VOLUME>
161.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$