83111
  -OEChem-10101916443D

 29 30  0     0  0  0  0  0  0999 V2000
   -0.9857   -0.0501    0.0276 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8248    0.2177   -0.1018 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5919    0.9333   -0.8801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8478   -1.1708    0.4187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9611    1.3690   -0.3597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2088   -0.6604    0.8915 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4015   -0.2276   -0.0254 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2811    0.8416    0.2382 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9611   -1.4816   -0.3423 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6637    0.6640    0.1869 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3436   -1.6592   -0.3938 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1950   -0.5864   -0.1291 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5741    1.8105    0.4694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6909    0.4879   -1.8785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9657    1.8267   -0.9850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3934   -1.7414    1.2382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9842   -1.8497   -0.4327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8464    1.9628    0.5559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4397    2.0154   -1.1035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8700   -1.5145    1.0740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1023   -0.1279    1.8451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7244    0.5444    0.2499 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8776    1.8181    0.5001 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3295   -2.3375   -0.5665 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7576   -2.6321   -0.6422 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2702   -0.7383   -0.1712 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5354    1.6904   -0.0419 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1403    2.7527    0.1177 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7584    1.8875    1.5455 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  7  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 22  1  0  0  0  0
  3  5  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  4  6  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  2  0  0  0  0
  8 23  1  0  0  0  0
  9 11  1  0  0  0  0
  9 24  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 12  2  0  0  0  0
 11 25  1  0  0  0  0
 12 26  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
83111

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
3
5
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.84
10 -0.14
11 -0.15
12 -0.15
13 0.14
2 -0.9
22 0.36
23 0.15
24 0.15
25 0.15
26 0.15
3 0.37
4 0.37
5 0.27
6 0.27
7 0.1
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.2

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

> <PUBCHEM_CONFORMER_ID>
000144A700000001

> <PUBCHEM_MMFF94_ENERGY>
39.1418

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.374

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18409164385564879677
107287 299 18272656765828372182
10980938 120 18272651264049067026
11031198 65 18272933838484807484
11132069 177 18186799218540854237
11471102 20 18343018878655619948
12932764 1 18413112761832162510
13296908 3 18259708891071979419
13380535 21 18343025535675853614
14026960 21 18118687853308030236
14144814 61 18410576162858138945
14325111 11 18410855468718128869
14415576 193 18410858771943871924
15219456 202 18409167705489833104
15775835 57 18059855120614292300
16945 1 18263084486216288790
17844478 74 18333740108602987073
18175812 5 18335140890426937086
18186145 218 17989214775906339552
19049666 15 18191022296510457087
200 152 17989197136649611431
20201158 50 18339081492935542427
20279233 1 18334576841172890835
20528008 55 18407758136331698247
20645477 70 18200871781759756943
20671657 53 17914064096830415430
20715346 28 18334580135338888895
21501502 16 18340760520195102983
21639500 275 17988632025858388632
21730867 7 18411984663191941658
22854114 111 18342455950182413760
23402539 116 18042675273348597515
23402655 69 18272362028198652925
23559900 14 18040999492894454358
2748010 2 18408324362954828470
449060 50 18411423955190505841
5104073 3 18408605842490218745
6333449 129 18260829276551933391
69090 78 18411978062133500703
7364860 26 18343021052183657670
77492 1 16630806586560750007
8809292 202 18260556588635556162

> <PUBCHEM_SHAPE_MULTIPOLES>
257.57
6.6
1.75
0.8
1.52
0.02
-0.01
1.52
-0.64
-0.91
0.05
0.23
0.02
0.92

> <PUBCHEM_SHAPE_SELFOVERLAP>
532.521

> <PUBCHEM_SHAPE_VOLUME>
144.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$