7084
  -OEChem-04262408573D

 35 37  0     0  0  0  0  0  0999 V2000
    0.1499   -1.7693    0.0014 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7054   -0.3712   -0.0006 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.4575    1.3864    0.0005 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2783   -1.5001   -0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0936   -0.5776    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7298    0.8671    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6187    0.6051    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6290   -0.7926    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4806    0.0148   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3770   -0.9649    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0580    0.6083   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8437    1.2930   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0641   -0.7800   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8565   -1.4767    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8657    1.8311    0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1423    1.4456    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3306    1.3900   -0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0655   -1.8123   -0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8265    0.6034   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6044   -2.0260    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8365    2.3821   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8727   -2.5660    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6193    2.8886    0.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9067    2.2130    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9210    1.1636    0.8932 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9209    1.1631   -0.8950 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1456    2.4699   -0.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6719   -2.2786    0.9067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6703   -2.2784   -0.9084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1532   -1.9245   -0.0023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7694    1.2123   -0.9072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7691    1.2120    0.9068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7823    0.0724   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1678   -1.0210   -0.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2605   -2.5115   -0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  8  1  0  0  0  0
  2  9  2  0  0  0  0
  2 18  1  0  0  0  0
  2 19  1  0  0  0  0
  3  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4 13  1  0  0  0  0
  4 34  1  0  0  0  0
  4 35  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  2  0  0  0  0
  6 15  1  0  0  0  0
  7  8  2  0  0  0  0
  7 12  1  0  0  0  0
  8 14  1  0  0  0  0
  9 10  1  0  0  0  0
  9 16  1  0  0  0  0
 10 20  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 11 17  1  0  0  0  0
 12 21  1  0  0  0  0
 13 14  2  0  0  0  0
 14 22  1  0  0  0  0
 15 16  2  0  0  0  0
 15 23  1  0  0  0  0
 16 24  1  0  0  0  0
 17 25  1  0  0  0  0
 17 26  1  0  0  0  0
 17 27  1  0  0  0  0
 18 28  1  0  0  0  0
 18 29  1  0  0  0  0
 18 30  1  0  0  0  0
 19 31  1  0  0  0  0
 19 32  1  0  0  0  0
 19 33  1  0  0  0  0
M  CHG  1   2   1
M  END
> <PUBCHEM_COMPOUND_CID>
7084

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 -0.2
10 -0.14
11 -0.14
12 -0.15
13 0.1
14 -0.15
15 -0.14
16 -0.14
17 0.14
18 0.35
19 0.35
2 -0.09
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
3 -0.63
34 0.4
35 0.4
4 -0.9
5 0.12
6 0.42
7 0.18
8 0.1
9 0.37

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 3 acceptor
1 4 cation
1 4 donor
6 1 3 5 6 7 8 rings
6 5 6 9 10 15 16 rings
6 7 8 11 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
00001BAC00000001

> <PUBCHEM_MMFF94_ENERGY>
75.5437

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.484

> <PUBCHEM_SHAPE_FINGERPRINT>
11471102 20 18410573994247813926
11578080 2 16735786733037332071
11806522 49 18408886252146279477
12107183 9 17690280408838774955
12236239 1 18131633383191237719
12403259 226 18410285896115703796
12403259 415 18334569118658578356
13167823 11 18411980251938872750
13288520 33 18412264999738581383
13533116 47 17917993845908846658
13862211 1 18411978083402673791
14341114 176 18408328782581670875
14787075 74 18411136969554353259
15196674 1 18410573976566817284
15536298 74 18413388722598054284
17492 89 18339360738782652034
17834072 33 18412825802166137190
18522853 276 18412263930439554081
19141452 34 18343584066703967911
200 152 18201999936993655057
20261772 1 18059854008365871639
20510252 161 18271808986386708361
20645477 70 18341333306256641494
21267235 1 18411144602049108038
21652331 79 18410292514570123004
23402539 116 18412538825879782415
23402655 69 18343018895534795901
23559900 14 18339919415206268600
2871803 45 18333446525860274403
3004659 81 18334014965578407022
335352 9 18410855442985450174
34934 24 18410851096541927658
350125 39 18411138039086073512
351380 180 18409166623179251547
3545911 37 18410575111113566100
4073 2 18041285451526878699
4214541 1 18410293571327412481
4340502 62 16515684446335843026
4463277 17 18410857655473823433
474 4 17531535398934387508
474229 33 18412262856497373982
5104073 3 18411981330107585712
542803 24 17131837564170270281
59755656 215 18337392630364599687
69090 78 18342173379683217494
7495541 125 17703503380556174938
77779 3 18411419488245117856
9709674 26 18410581668985613454

> <PUBCHEM_SHAPE_MULTIPOLES>
379.92
12.17
2.01
0.61
2.3
0.14
0
0.62
-0.01
-0.13
0
0
0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
813.209

> <PUBCHEM_SHAPE_VOLUME>
212.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$