15143
  -OEChem-04252401223D

 26 28  0     0  0  0  0  0  0999 V2000
   -0.0628    1.1736   -0.0945 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5524   -0.9994    0.0092 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8708   -0.8485    0.0158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1064    0.2791   -0.0605 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1449    0.5178   -0.0499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4218   -2.1094    0.0559 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9530   -1.7517    0.0716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4873    0.5054   -0.0858 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4478    1.0286   -0.0629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2088    2.5535   -0.1631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8051   -1.8990    0.0313 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2617   -1.2559    0.0592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3279   -0.6100   -0.0386 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5030    0.1142   -0.0073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2087    3.3015    0.3196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0294   -3.1210    0.1095 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7809   -2.8231    0.1237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9436    1.4779   -0.2075 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6534    2.0926   -0.1101 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6426    3.0903   -0.5742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4774   -2.7522    0.0633 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0976   -1.9490    0.1021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4054   -0.4698   -0.0726 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5270    0.4789   -0.0148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1533    4.3821    0.2218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0473    2.9226    0.8856 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  1 10  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  6  2  0  0  0  0
  3  5  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  6 11  1  0  0  0  0
  6 16  1  0  0  0  0
  7 12  1  0  0  0  0
  7 17  1  0  0  0  0
  8 13  1  0  0  0  0
  8 18  1  0  0  0  0
  9 14  1  0  0  0  0
  9 19  1  0  0  0  0
 10 15  2  0  0  0  0
 10 20  1  0  0  0  0
 11 13  2  0  0  0  0
 11 21  1  0  0  0  0
 12 14  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
 15 25  1  0  0  0  0
 15 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
15143

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 0.33
10 -0.18
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 -0.3
16 0.15
17 0.15
18 0.15
19 0.15
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
4 -0.15
5 -0.15
6 -0.15
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 cation
5 1 2 3 4 5 rings
6 2 4 6 8 11 13 rings
6 3 5 7 9 12 14 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>
1

> <PUBCHEM_CONFORMER_ID>
00003B2700000001

> <PUBCHEM_MMFF94_ENERGY>
47.3105

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.477

> <PUBCHEM_SHAPE_FINGERPRINT>
10967382 1 18050287264802595351
11132069 177 18411974784661769946
12032990 46 18410016571437670382
12382932 28 18411418435888459778
13132413 78 18268433610285626989
13140716 1 18409728490922435290
13380535 76 17764019173435914629
14648413 74 17903636629041562187
15442244 35 18120933906682196970
16945 1 18338798901399041214
193761 8 17834113044101835063
19591789 44 16970557612268319727
20510252 161 18270960129081858496
20711985 365 18337107848088627212
20871998 184 18201155468623382950
21029758 11 18340197587927621741
21267235 1 18409739485944085394
21501502 16 18265336097409959608
221490 88 17903356258067352755
2334 1 18265895946022700182
23402539 116 18271796905054855991
23463225 33 18409167740060795478
23559900 14 18340480068222293074
2748010 2 18339920544914120326
3071541 158 18116709806124879245
3091708 16 9136088968515717329
3312278 4 18407761447435076266
335352 9 18194119607870645990
34934 24 18339350971994670895
352729 6 17907013980579939269
353137 74 18262230019557621208
427121 178 16051860831026397209
54173680 148 18337673014181954163
7364860 26 17907579481891530065
81228 2 18335989666217111544
8809292 202 18261115187898025802

> <PUBCHEM_SHAPE_MULTIPOLES>
303.71
5.01
2.98
0.62
1.44
2.14
0
-1.98
0.01
-1.28
0.19
-0.01
0.02
-0.1

> <PUBCHEM_SHAPE_SELFOVERLAP>
683.151

> <PUBCHEM_SHAPE_VOLUME>
162.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$