6053
  -OEChem-04262421213D

 32 33  0     0  0  0  0  0  0999 V2000
    4.7219    0.0234    0.1793 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8213   -0.0682   -0.6019 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4112    0.0530    0.4976 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3254    0.0000   -0.0174 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6360   -1.2121    0.0184 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6336    1.1893   -0.2475 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5702   -0.0458   -0.4055 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2550   -1.2351   -0.1763 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2525    1.1662   -0.4421 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5375   -1.1083   -0.2142 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3613    1.1850    0.7646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7957    0.0311    0.3026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4857   -1.1808    0.3379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4870    1.2207    0.0722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8666   -1.2031    0.1428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8680    1.1983   -0.1229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5578   -0.0137   -0.0877 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1425   -2.1544    0.2070 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1411    2.1486   -0.2937 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7250   -2.1834   -0.1453 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7213    2.0967   -0.6241 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4805   -1.9064    0.5334 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5910   -0.8223   -0.3103 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2294   -1.5055   -1.1879 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3545    0.9347    1.1543 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7833    1.5793    1.6081 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4904    1.9749    0.0173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9562   -2.1129    0.5175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9585    2.1701    0.0435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4038   -2.1466    0.1704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4063    2.1243   -0.3023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6330   -0.0311   -0.2396 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 10  1  0  0  0  0
  1 11  1  0  0  0  0
  2  3  2  0  0  0  0
  2  7  1  0  0  0  0
  3 12  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 18  1  0  0  0  0
  6  9  2  0  0  0  0
  6 19  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 28  1  0  0  0  0
 14 16  2  0  0  0  0
 14 29  1  0  0  0  0
 15 17  2  0  0  0  0
 15 30  1  0  0  0  0
 16 17  1  0  0  0  0
 16 31  1  0  0  0  0
 17 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6053

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
4
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 -0.84
10 0.37
11 0.37
12 0.18
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 0.15
19 0.15
2 -0.18
20 0.15
21 0.15
28 0.15
29 0.15
3 -0.18
30 0.15
31 0.15
32 0.15
4 0.1
5 -0.15
6 -0.15
7 0.18
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

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

> <PUBCHEM_CONFORMER_ID>
000017A500000001

> <PUBCHEM_MMFF94_ENERGY>
61.6236

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18339633551600994464
11315181 36 18412548712752105393
11401426 45 18334012796060707867
12107183 9 17688870830832236129
12236239 1 17989204849872843775
12507557 5 18341614836798973097
13167823 11 18408603682169465459
13533116 47 13973694880535801214
13675066 3 18343581863105955660
1420 363 18342744013433338623
14341114 176 18411142436963273008
15196674 1 18410013242821775972
15788980 27 18334299772779826395
17834072 33 18411701006192470724
17844677 252 18272095980549335912
18222031 100 17458064863645243172
19489759 90 18334856113137281905
200 152 18272650151884600451
20279233 1 18113627776353372691
20645477 70 18199752457548363502
21033648 29 17560784503549470577
21267235 1 18335993020966306171
21709351 56 18334289885902229181
23402539 116 18335416872699586853
23559900 14 18338229470725300249
26918003 58 18335703857997973435
300161 21 18334570222949943595
351380 180 18408322202734088409
3545911 37 18409731742623894213
4073 2 18041285447195046602
42 15 18334579044496291069
4214541 1 18408605847064902869
42788 4 18411138030321532930
4463277 17 18335141995014227908
5104073 3 18337956692730050643
542803 24 15123511414948597249
67856867 119 18262520432614989365
77779 3 18409169913614680727
9709674 26 18409176515112023975
9971528 1 18186523198394103924

> <PUBCHEM_SHAPE_MULTIPOLES>
334.91
13.94
1.47
0.71
0.42
0
-0.02
0.03
-1.31
-0.11
-0.01
-0.16
0.05
0.46

> <PUBCHEM_SHAPE_SELFOVERLAP>
710.577

> <PUBCHEM_SHAPE_VOLUME>
188.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$