589098
  -OEChem-04242415463D

 22 23  0     0  0  0  0  0  0999 V2000
   -3.0795   -0.3913   -0.0003 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0251    1.6444    0.0002 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6937   -2.0437    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6105    0.1857    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4757   -0.9106   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7161   -0.3292    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6321   -1.7025    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1600    1.4832    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8684   -0.7737   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5513    1.6355   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3905    0.5230   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9505    0.4035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3467    0.2758   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0481   -2.9901   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3890   -2.4750    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5260    2.3649    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5226   -1.6391   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9809    2.6338   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4683    0.6644   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4496    0.8890   -0.9003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4498    0.8887    0.8999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1317   -0.4850   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 13  1  0  0  0  0
  2 12  2  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3 14  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  6  7  2  0  0  0  0
  6 12  1  0  0  0  0
  7 15  1  0  0  0  0
  8 10  1  0  0  0  0
  8 16  1  0  0  0  0
  9 11  1  0  0  0  0
  9 17  1  0  0  0  0
 10 11  2  0  0  0  0
 10 18  1  0  0  0  0
 11 19  1  0  0  0  0
 13 20  1  0  0  0  0
 13 21  1  0  0  0  0
 13 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
589098

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.43
10 -0.15
11 -0.15
12 0.81
13 0.28
14 0.27
15 0.15
16 0.15
17 0.15
18 0.15
19 0.15
2 -0.57
3 0.03
5 -0.15
6 -0.09
7 -0.3
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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>
2

> <PUBCHEM_CONFORMER_ID>
0008FD2A00000001

> <PUBCHEM_MMFF94_ENERGY>
23.4522

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.463

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18334579035721779045
10608611 8 18335416825270648485
10967382 1 18410573989514996710
10980938 120 18410011005302154842
11471102 20 18411133619622326101
13380535 76 18410574015290478026
14251717 144 18411696582587178391
14325111 11 18410855477450618177
14897335 6 18340763857505666870
14911166 2 18340497711710341166
14993402 34 18410016533135990012
15442244 35 17980200777470390841
15775835 57 18342741857328042573
16945 1 18410856568493630658
18186145 218 18343588425452130013
193761 8 17690279738866255948
20606313 2 18411135827056246076
20645477 70 18340200783468056527
21028194 46 18335140894711361148
21501502 16 18194678391980102926
21524375 3 18411417327839677210
23402539 116 18272078431080615757
23402655 69 18342451517955668589
23463225 33 18335135358899326338
23559900 14 18199478817799996892
2748010 2 18122912194182439646
449060 62 18411704283453113937
5084963 1 18202563973077858784
528886 8 18411132567481848202
53812653 166 18342171215436308504
63268167 104 18341334405293262232
69090 78 18273209837140910423
7364860 26 18270120102224818998

> <PUBCHEM_SHAPE_MULTIPOLES>
250.81
5.82
1.83
0.6
4.14
0.2
0
-1.48
0
-0.55
0
-0.03
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
547.189

> <PUBCHEM_SHAPE_VOLUME>
138.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$