124084387
  -OEChem-12282221293D

 27 29  0     0  0  0  0  0  0999 V2000
   -0.0470   -1.2506    0.0011 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4524   -1.2426   -0.0008 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9731   -0.3260    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3859    0.9422    0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0294    0.7537    0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2599   -0.6174    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3597   -0.5163   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2260    2.0750    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1128   -2.6905    0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1557    1.5950    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1705    0.6219   -0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6144    1.8990   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0163   -1.8583   -0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4157    1.0002   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4986   -0.3850   -0.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8075    3.0775    0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6407   -2.9882    0.9084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8666   -3.1761    0.0019 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6391   -2.9882   -0.9074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0552    2.6756    0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2542    0.5280   -0.0018 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2644    2.7699   -0.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7554   -2.4230    0.8977 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7542   -2.4222   -0.9001 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1089   -1.7676   -0.0019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3133    1.6091   -0.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4727   -0.8669   -0.0023 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  6  1  0  0  0  0
  1  9  1  0  0  0  0
  2  6  1  0  0  0  0
  2 15  2  0  0  0  0
  3  4  1  0  0  0  0
  3  7  2  0  0  0  0
  4  5  1  0  0  0  0
  4  8  2  0  0  0  0
  5  6  2  0  0  0  0
  5 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 13  1  0  0  0  0
  8 12  1  0  0  0  0
  8 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
 10 14  2  0  0  0  0
 10 20  1  0  0  0  0
 11 12  2  0  0  0  0
 11 21  1  0  0  0  0
 12 22  1  0  0  0  0
 13 23  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
 14 15  1  0  0  0  0
 14 26  1  0  0  0  0
 15 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
124084387

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 0.05
10 -0.15
11 -0.15
12 -0.15
13 0.14
14 -0.15
15 0.16
16 0.15
2 -0.57
20 0.15
21 0.15
22 0.15
26 0.15
27 0.15
3 -0.15
6 0.11
7 -0.14
8 -0.15
9 0.26

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

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

> <PUBCHEM_CONFORMER_ID>
076560A300000001

> <PUBCHEM_MMFF94_ENERGY>
38.4164

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.573

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18409444791210927549
10967382 1 18410575119028098533
10980938 120 18410012160833019248
11132069 177 18337946805462094464
11471102 20 18410569548851317085
12032990 46 18339085865217511526
13140716 1 18338798918404856992
13380535 21 18264781015541309888
13380535 76 18339076124500482178
13897977 150 18410008844975828949
14144814 61 18410573998052378817
14325111 11 18410856572672683329
14790565 3 15605413785670799076
15196674 1 18410855447364735109
15219456 202 18408604760179675121
15309172 13 18411428340288629817
15442244 35 18339924788363018256
15536298 74 18343301457618280184
15775835 57 18409736183098111741
16945 1 18194683897959306276
18186145 218 18342745095675426461
193761 8 17690279738797664676
200 152 18130775760195961565
20510252 161 18199754798479372809
20645477 70 18410849937312136735
21267235 1 18411428284217028642
21501502 16 18411417344945537469
221490 88 18408612469329817754
2334 1 18410856585499413548
23402655 69 18341883066507954333
23463225 33 18336826386144524458
23559900 14 18342746209306040604
2748010 2 18409448085313297356
335352 9 18122343476061676861
5104073 3 18410294688208645601
528886 8 18411132537079616432
53812653 166 18342453785566609960
63268167 104 18412548699461047648
7364860 26 18342457049926078656
8809292 202 18260838063860089267
9709674 26 18338802315777105550

> <PUBCHEM_SHAPE_MULTIPOLES>
298.73
5.42
2.48
0.61
1.54
0.62
0
-0.5
0
-0.99
0
-0.01
-0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
671.269

> <PUBCHEM_SHAPE_VOLUME>
159.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$