128836
  -OEChem-12282222203D

 24 26  0     0  0  0  0  0  0999 V2000
    0.2235    1.8115   -0.0002 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1776    1.6690    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6454   -0.2447    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7782   -0.3539    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2937    0.9453   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9521    1.1114   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7228   -1.1477    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6803   -1.4380    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6675    1.2127   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0142   -0.6243    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5539   -2.6323   -0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0567   -1.1847    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5406    0.1215   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1745    0.7542    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2957    2.8194   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3282   -2.4649    0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0458    2.2295   -0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8882   -1.2679    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0053   -2.9493   -0.8936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0046   -2.9505    0.8909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5154   -3.1565   -0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7547   -2.0177    0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6135    0.2962   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1739    1.1811    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  1 15  1  0  0  0  0
  2  6  2  0  0  0  0
  2 14  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  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  9  2  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 16  1  0  0  0  0
  9 13  1  0  0  0  0
  9 17  1  0  0  0  0
 10 14  2  0  0  0  0
 10 18  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
 12 13  2  0  0  0  0
 12 22  1  0  0  0  0
 13 23  1  0  0  0  0
 14 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
128836

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 0.03
10 -0.15
11 0.14
12 -0.15
13 -0.15
14 0.16
15 0.27
16 0.15
17 0.15
18 0.15
2 -0.57
22 0.15
23 0.15
24 0.15
5 -0.15
6 0.11
7 -0.14
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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>
0001F74400000001

> <PUBCHEM_MMFF94_ENERGY>
31.507

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.573

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18411695491476009776
10967382 1 18410856516721901542
11132069 177 18410848884923673920
12032990 46 18410299098675788506
12382932 28 18413107277290683954
13140716 1 18050850214898545841
13221675 6 18410012139020611602
13380535 21 18339372932288873974
13380535 76 18413105039486310463
14144814 61 18410575071788746186
14325111 11 18410855438695809152
15196674 1 18410856551060475943
15309172 13 18339652131217741675
15442244 35 18266740177900739602
15536298 74 18343019991405564416
16945 1 18338517546528466501
17804303 29 18341333293244872470
17844478 74 17967542259219421289
193761 8 18050287260618514757
19591789 44 15533356182541685728
200 152 17988630909615070389
20201158 50 18411699872273859054
20510252 161 18200876175711858217
20871998 184 18201161056713724471
21267235 1 18410302414464679846
21501502 16 18411136978096743478
2334 1 18338516344000816705
23402539 116 18271796913713362381
23463225 33 18408603643451099014
23552423 10 18189336929858166252
23559900 14 18342740703010293252
2748010 2 18337674083786943133
3312278 4 18339646736533076376
5104073 3 18410855455854294504
528886 8 18411132541559115602
53812653 166 18271802458326399824
6333449 129 18411134727644682629
69090 78 18412539899505522623
7364860 26 18269837682598026184
8809292 202 18334861649012893170
9709674 26 18341897398149357998

> <PUBCHEM_SHAPE_MULTIPOLES>
278.15
5.31
2.16
0.6
1.17
0.64
0
0.11
0
-0.66
0
0.01
0.02
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
629.542

> <PUBCHEM_SHAPE_VOLUME>
146.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$