6849066
  -OEChem-04242407403D

 27 28  0     0  0  0  0  0  0999 V2000
    1.9987   -2.6259   -0.0021 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7136    0.4116    0.0007 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7064    0.9723    0.0005 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0991   -0.6611   -0.0002 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1083    0.2530    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9726    1.2490   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3542   -0.3509    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0730    0.2486    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3636   -1.4628   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9447    1.3735   -0.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6712   -1.0270    0.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7760   -1.0524    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3687    2.7047    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3306    1.2156   -0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0571   -1.1848    0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8868   -0.0635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1003    0.5916    0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5247    2.3763   -0.0025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0562   -1.9231    0.0026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3354    1.3524    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5428   -1.8169    0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4544    2.8289   -0.0064 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9636    3.1877    0.8943 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9525    3.1915   -0.8868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9768    2.0886   -0.0023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4908   -2.1806    0.0023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9659   -0.1864    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2 20  1  0  0  0  0
  3  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  7  2  3  0  0  0
  5 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6  8  1  0  0  0  0
  6 13  1  0  0  0  0
  7  9  1  0  0  0  0
  8 12  2  0  0  0  0
  8 17  1  0  0  0  0
  9 12  1  0  0  0  0
 10 14  1  0  0  0  0
 10 18  1  0  0  0  0
 11 15  2  0  0  0  0
 11 19  1  0  0  0  0
 12 21  1  0  0  0  0
 13 22  1  0  0  0  0
 13 23  1  0  0  0  0
 13 24  1  0  0  0  0
 14 16  2  0  0  0  0
 14 25  1  0  0  0  0
 15 16  1  0  0  0  0
 15 26  1  0  0  0  0
 16 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6849066

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.57
10 -0.15
11 -0.15
12 -0.14
13 0.06
14 -0.15
15 -0.15
16 -0.15
17 0.15
18 0.15
19 0.15
2 -0.46
20 0.4
21 0.15
25 0.15
26 0.15
27 0.15
3 -0.66
4 -0.49
5 0.1
6 0.37
7 0.66
8 -0.14
9 0.56

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 donor
1 3 acceptor
3 3 4 7 cation
6 3 6 7 8 9 12 rings
6 5 10 11 14 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0068822A00000001

> <PUBCHEM_MMFF94_ENERGY>
46.8753

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.446

> <PUBCHEM_SHAPE_FINGERPRINT>
10014705 185 18259980462508330837
10608611 8 18408319973609248909
10616163 171 18341613758746688863
11471102 20 18410855443412516324
11615757 297 17917717911096803449
12107183 9 17692536611431749489
13167823 11 18342174470995307407
14289901 80 18413387648676960467
14415576 193 18409732884779389428
15196674 1 18410574006958824357
15375358 24 18260548943852128163
15442244 35 18124034524828982640
15536298 74 18412263938823630444
17834072 33 18341327868680124335
17834074 16 18410575080642619591
18186145 218 17822006493430194019
19050596 39 18411136939621424867
200 152 18202561774434476211
20645477 56 18114461159455564101
20645477 70 18343866588961777886
21065198 57 18409730625737250923
21267235 1 18411991247202992959
21709351 56 18411130342625511748
221490 88 18409456903039755930
2255824 54 18408887321883507338
22854114 111 18411981381763191436
23402655 69 18413389830267178068
23559900 14 18340763728477579370
3060560 45 18343306946845305190
3545911 37 18409168805407779229
4214541 1 18410856521470594949
474 4 17895478149542220628
4990 188 18131362903425698910
5104073 3 18408887343331737145
543358 83 18340492140620793370
58051976 100 18411419497098952831
58051976 378 18342737407742034527
7364860 26 18412826863418763070
77779 3 18411139134497386633
8272917 22 18342181020445939438
9709674 26 18410299098971811211

> <PUBCHEM_SHAPE_MULTIPOLES>
308.46
10.15
2.21
0.59
5.62
0.23
0
1.38
0
-2
0
0.02
0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
657.227

> <PUBCHEM_SHAPE_VOLUME>
169.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$