7087
  -OEChem-04262418333D

 29 31  0     0  0  0  0  0  0999 V2000
    0.5112    1.4839    0.1849 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.4222   -1.0737   -0.1357 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9622    0.0423    0.0068 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0134    0.6441    0.0805 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7631   -0.7210   -0.0907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3199    0.0006   -0.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7635    0.0112    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3872    0.2621    0.0342 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3192    1.1560    0.1453 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8604   -1.6025   -0.2004 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1631   -1.0996   -0.1365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4680   -1.1614    0.2696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4515    1.1942   -0.2666 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7863    0.7789    0.0987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5520    0.0317    0.0042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8629   -1.1512    0.2714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8462    1.2044   -0.2648 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4903    2.2207    0.2766 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6966   -2.6679   -0.3346 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9980   -1.7905   -0.2246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9533   -2.0949    0.4839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9646    2.1336   -0.5097 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4635    0.0341    0.5307 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1391    1.0335   -0.9057 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8494    1.6720    0.7298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4015   -2.0712    0.4834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3727    2.1309   -0.4799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4744   -0.8079    0.2006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4624    0.8994   -0.1879 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  6  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3 15  1  0  0  0  0
  3 28  1  0  0  0  0
  3 29  1  0  0  0  0
  4  5  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  7 12  2  0  0  0  0
  7 13  1  0  0  0  0
  8  9  2  0  0  0  0
  8 11  1  0  0  0  0
  8 14  1  0  0  0  0
  9 18  1  0  0  0  0
 10 11  2  0  0  0  0
 10 19  1  0  0  0  0
 11 20  1  0  0  0  0
 12 16  1  0  0  0  0
 12 21  1  0  0  0  0
 13 17  2  0  0  0  0
 13 22  1  0  0  0  0
 14 23  1  0  0  0  0
 14 24  1  0  0  0  0
 14 25  1  0  0  0  0
 15 16  2  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  END
> <PUBCHEM_COMPOUND_CID>
7087

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 -0.08
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 0.14
15 0.1
16 -0.15
17 -0.15
18 0.15
19 0.15
2 -0.57
20 0.15
21 0.15
22 0.15
26 0.15
27 0.15
28 0.4
29 0.4
3 -0.9
4 0.04
5 0.23
6 0.33
7 0.05
8 -0.14
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 2 acceptor
1 3 cation
1 3 donor
5 1 2 4 5 6 rings
6 4 5 8 9 10 11 rings
6 7 12 13 15 16 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>
3

> <PUBCHEM_CONFORMER_ID>
00001BAF00000001

> <PUBCHEM_MMFF94_ENERGY>
54.2061

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.517

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18337381756251185528
11401426 45 18411135852794232394
11471102 20 18413388726871942102
12107183 9 17690844454003582009
12236239 1 17203611479971273833
13533116 47 16773801342202493726
14123238 8 18410855460133456045
14251764 18 18202006526059036825
14341114 176 18410300198276983153
15196674 1 18411137991703873972
15375358 24 18409451383890632002
15536298 74 18341895173519296038
17834072 33 18272647969614004815
1813 80 16950568757189607908
18186145 218 17967247576891136894
18522853 276 18413672409045358425
19141452 34 18413109489742329159
200 152 17989485221538733985
20279233 1 18335146392311782571
20645477 56 18334293176026603309
20645477 70 18272090435936636518
21267235 1 18411427193300467334
221490 88 18263933309092614243
22485316 2 18410011035251004722
22854114 59 18413389847425876738
23402539 116 18187077390560951343
23402655 69 18343863307875431532
23557571 272 17749104465592995549
23559900 14 18339074990323492489
239999 70 18343026567196096062
26918003 58 18408603677499705211
2871803 45 18334857186499395098
300161 21 18408597067571403671
3004659 81 18188210897540969658
33824 294 18410011005719334466
34797466 226 17632303405894224516
34934 24 18412258454493642026
3545911 37 18410856568229737164
4072396 5 18411125932306132226
4214541 1 18410012104972219989
42788 4 18410573980856490336
4340502 62 17022902354764226882
5104073 3 18338235968409101737
542803 24 16917069953653471899
69090 78 18412823594975297431
77779 3 18410013225652475815
9709674 26 18409455794764334459

> <PUBCHEM_SHAPE_MULTIPOLES>
343.74
11.95
1.56
0.64
1.68
0.07
0
-0.55
0.08
-0.34
-0.01
0.01
-0.01
0.42

> <PUBCHEM_SHAPE_SELFOVERLAP>
749.5

> <PUBCHEM_SHAPE_VOLUME>
189.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$