7582
  -OEChem-04192417063D

 36 37  0     0  0  0  0  0  0999 V2000
   -0.0002    1.1469   -0.0017 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1850    0.3019   -0.2931 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1841    0.3015    0.2907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4786   -0.5839    0.9183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3736    1.2042   -0.6270 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4809   -0.5815   -0.9219 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3716    1.2032    0.6298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7575   -1.3938    0.7208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6521    0.3933   -0.8235 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7595   -1.3917   -0.7231 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6498    0.3921    0.8278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9447   -0.4969    0.3812 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9457   -0.4953   -0.3783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0275   -0.3150   -1.1834 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0248   -0.3138    1.1814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5761    0.0254    1.8265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6886   -1.3187    1.0995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1689    1.7826   -1.5365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5351    1.9310    0.1803 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5820    0.0285   -1.8292 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6912   -1.3156   -1.1069 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1628    1.7796    1.5395 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5372    1.9319   -0.1750 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1941    1.7397   -0.8089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9770   -1.9660    1.6295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6083   -2.1215   -0.0867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5556   -0.2288   -1.7219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4960    1.0711   -0.9942 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9814   -1.9617   -1.6324 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6083   -2.1212    0.0824 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5510   -0.2321    1.7246 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4932    1.0698    1.0023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8270   -1.1141    0.1781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1863    0.1309    1.2478 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8277   -1.1128   -0.1743 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1894    0.1346   -1.2427 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1 24  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2 14  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3 15  1  0  0  0  0
  4  8  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5  9  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6 10  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7 11  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 12  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 12  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 13  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 13  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
7582

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
4
5
2
3
9
8
7

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
4
1 -0.9
2 0.27
24 0.36
3 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 cation
1 1 donor
6 2 4 5 8 9 12 rings
6 3 6 7 10 11 13 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>
00001D9E00000001

> <PUBCHEM_MMFF94_ENERGY>
2.5551

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 17846778516237127084
10465860 71 17603880987165672854
10608611 8 18410849962570516609
10751810 167 16877948234736365459
11615757 297 17060618910378681192
12032990 46 18410577283686386437
12500047 106 18113611257750877167
13296908 3 18410857659151449830
14144814 61 15770057232929100709
14251717 144 17846776304149712806
14252887 29 17346601833867319598
15219456 202 18413106173404908896
15309172 13 17346600772261369895
15375358 24 18411131437546746571
15653759 3 18334858324517853571
17834074 16 18410575084663306274
18175812 5 18410853287064731252
18186145 218 18334290920968475261
19049666 15 18267303123247918205
19107657 162 18408887360147803491
19141452 34 18340775957178262739
1986462 14 17967813842854631847
200 152 17489582359902011757
20201158 50 18412546496158648794
20279233 1 18410855464423278498
20281407 28 18408892836252087946
204376 136 17630595924745191104
20528008 55 18201999945114247095
20645476 183 15936415563015917091
20645477 56 18114461167813468077
20645477 70 17916861318418976614
21119208 17 15719110257854857378
21730867 7 18201440298343935374
22169311 21 18410571786139030926
22485316 2 18410572885640089698
23048698 100 16415478259473420480
23402539 116 17968364697895317869
23557571 272 18113897134963863932
23559900 14 18261109626426683982
26918003 58 18060138738774571411
474 4 15839835630137160032
57812782 119 18410571786128215075
581208 293 18060414737963190110
69090 78 18342733044456272791
7364860 26 18117005591859156964
74978 22 15647346284966304525
77492 1 15769774662735762061
81228 2 18263371282526233952

> <PUBCHEM_SHAPE_MULTIPOLES>
262.55
7.78
1.35
1.03
0
0.07
0
0.97
0
0
0
0
0.08
1.16

> <PUBCHEM_SHAPE_SELFOVERLAP>
518.189

> <PUBCHEM_SHAPE_VOLUME>
154.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$