12502665
  -OEChem-12282221513D

 25 26  0     0  0  0  0  0  0999 V2000
   -0.7479    2.0386    0.1424 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8609    0.5837   -0.3285 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1859    0.0107   -0.6407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3605   -0.1332   -0.1897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3538    0.8031    0.1057 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9813   -0.3896    0.6150 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5906    1.9163   -0.1187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7175   -1.4927   -0.2873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6915    0.4462    0.3091 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3261   -1.0105    0.2717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0517   -1.8643   -0.0864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0219   -0.9082    0.2072 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0682   -0.8659   -1.2901 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7724    0.7363   -1.2193 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1424    0.4914    1.2483 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3999   -1.1040    1.2108 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2287    2.7890   -0.1307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2230    2.9097    0.3347 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0262   -2.2513   -0.5139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4475    1.1898    0.5377 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1966   -1.9170   -0.3281 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9475   -0.3093   -0.2941 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8639   -1.2811    1.1857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3328   -2.9115   -0.1601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0524   -1.2191    0.3596 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  7  1  0  0  0  0
  1 18  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  7  2  0  0  0  0
  3  6  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  6 10  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8 11  1  0  0  0  0
  8 19  1  0  0  0  0
  9 12  1  0  0  0  0
  9 20  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 11 12  2  0  0  0  0
 11 24  1  0  0  0  0
 12 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
12502665

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
3
4
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 0.03
11 -0.15
12 -0.15
17 0.15
18 0.27
19 0.15
2 -0.18
20 0.15
24 0.15
25 0.15
3 0.18
5 -0.15
7 -0.3
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 cation
1 1 donor
1 10 hydrophobe
5 1 2 4 5 7 rings
6 4 5 8 9 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <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>
00BEC68900000001

> <PUBCHEM_MMFF94_ENERGY>
13.6476

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.463

> <PUBCHEM_SHAPE_FINGERPRINT>
10130415 120 18336550503136066499
11769659 78 18336262456748746543
12382932 28 18342741797288236226
13024252 1 15502382175256314245
13690532 89 18410571816678555759
15375462 189 18186521007823600538
16945 1 18341625793101984197
17804303 29 18343587317746109018
20510252 161 18129100018074991568
20871998 184 18272649017802419966
21501502 16 18196941186894209205
21501925 9 18269268135220890659
21650355 55 18339068320624156824
232386 152 18409735092487525278
23402539 116 18201710726944465797
23463225 33 18408888434111141118
23552423 10 17903081375569457917
23559900 14 18342175515215399966
2748010 2 18268149949428869605
43471831 8 18190459359637909298
53812654 25 18272089447703274455
7364860 26 18125723641204507360
75552 356 18412544293024912370

> <PUBCHEM_SHAPE_MULTIPOLES>
241.97
5.45
1.95
0.72
4.81
0.37
-0.01
-2.64
0.93
-0.61
-0.02
0.17
-0.03
-0.26

> <PUBCHEM_SHAPE_SELFOVERLAP>
516.672

> <PUBCHEM_SHAPE_VOLUME>
137.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$