2016
  -OEChem-10091911173D

 31 33  0     0  0  0  0  0  0999 V2000
    0.0000   -0.9735    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -4.8086   -1.1417    0.0002 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8087   -1.1416   -0.0003 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1871   -0.3386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1871   -0.3386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2156    1.0709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2156    1.0709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001    1.7660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3801   -1.0694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3801   -1.0694    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001   -2.4523    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4583    1.7244   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4583    1.7245    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6056   -0.4046   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6056   -0.4045    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6450    0.9887   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6450    0.9887    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001    2.8551    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4365   -2.1495   -0.0537 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4365   -2.1495   -0.0537 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8348   -2.8646    0.5661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8351   -2.8650    0.5649 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0007   -2.7985   -1.0361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5121    2.8109   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5120    2.8109    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5956    1.5162    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5957    1.5162    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7843   -2.1527    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6974   -0.6591   -0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7844   -2.1526    0.0017 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6973   -0.6589    0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  1  5  1  0  0  0  0
  1 11  1  0  0  0  0
  2 14  1  0  0  0  0
  2 28  1  0  0  0  0
  2 29  1  0  0  0  0
  3 15  1  0  0  0  0
  3 30  1  0  0  0  0
  3 31  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  5  7  2  0  0  0  0
  5 10  1  0  0  0  0
  6  8  2  0  0  0  0
  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
  7 13  1  0  0  0  0
  8 18  1  0  0  0  0
  9 14  2  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 21  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 12 16  2  0  0  0  0
 12 24  1  0  0  0  0
 13 17  2  0  0  0  0
 13 25  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 26  1  0  0  0  0
 17 27  1  0  0  0  0
M  CHG  1   1   1
M  END
> <PUBCHEM_COMPOUND_CID>
2016

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 -0.21
10 -0.15
11 0.49
12 -0.15
13 -0.15
14 0.1
15 0.1
16 -0.15
17 -0.15
18 0.15
19 0.15
2 -0.9
20 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.4
29 0.4
3 -0.9
30 0.4
31 0.4
4 0.36
5 0.36
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 2 cation
1 2 donor
1 3 cation
1 3 donor
6 1 4 5 6 7 8 rings
6 4 6 9 12 14 16 rings
6 5 7 10 13 15 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
000007E000000001

> <PUBCHEM_MMFF94_ENERGY>
90.9818

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.579

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18339634564574861811
10608611 8 18410852165888771936
10967382 1 18410574032406647398
11132069 177 18411975853976777280
11471102 20 18410289237578570060
11806522 49 18338515343605759231
12032990 46 18410857659151547265
12403259 226 18410567392377314372
12715332 25 18060135465946467710
13140716 1 18411700941662869241
13221675 6 18410572889940117386
13288520 33 18340489972021076462
13380535 76 18410856559645389123
13690532 89 18409448081192299322
13862211 1 18410569587110831911
14115302 16 17822581602241046582
14144814 61 18410573985162182672
14325111 11 18410855464423492864
15196674 1 18410573985151691493
15309172 13 18412271622725935931
15442244 35 18338516314157526880
15536298 74 18342457058400118136
16945 1 18122343475898185093
17802600 8 18410570690911691008
17804303 29 18412266125088798996
18186145 218 18335135371462585396
18522853 276 18413669119047649216
193761 8 17689997830118914912
19591789 44 18410855464423629283
200 152 18130780170990230885
20028762 73 18129940204026149951
20510252 161 18272652346143929945
20645477 70 18411980264934694086
21267235 1 18410582781244804643
21501502 16 18410578374645295233
221490 88 18335709402563388762
2334 1 18410856593999813773
23402539 116 18343012281311579454
23463225 33 18408322176927374284
23559900 14 18343018866356183032
2748010 2 18410009939992178837
2871803 45 18334850632764280407
335352 9 18266740177605451229
350125 39 18410578383251300913
4214541 1 18410855425916486757
43471831 8 18335135332771398290
474 4 17096657698035486316
5104073 3 18411419509604021209
54173680 148 18192715772119668355
69090 78 18342735255900083071
7364860 26 18125159338025171014
8809292 202 18260271888428452699
9709674 26 18411987961542689510
9981440 41 17397546888944313760

> <PUBCHEM_SHAPE_MULTIPOLES>
334.91
7.78
2.13
0.6
0
0.18
0
1.15
0
0
0
0
-0.02
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
753.819

> <PUBCHEM_SHAPE_VOLUME>
177.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$