83242
  -OEChem-04242413173D

 26 26  0     0  0  0  0  0  0999 V2000
   -5.2387    0.0368   -0.1896 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4315   -0.0344   -0.1578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4001   -0.0429    0.9726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8590   -0.0249    0.3935 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0099   -0.0166    0.4405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8868    0.0195   -0.7358 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6620   -1.2124    0.1781 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6336    1.2031    0.2219 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9670   -1.1878   -0.3141 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9384    1.2275   -0.2706 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6051    0.0320   -0.5386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2909   -0.9136   -0.7993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2796    0.8475   -0.7931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5392   -0.9305    1.6033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5571    0.8192    1.6339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0177   -0.9194    1.0089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9901    0.8455    1.0488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7752   -0.8530   -1.3885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7392    0.9126   -1.3524 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1730   -2.1675    0.3477 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1221    2.1395    0.4256 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4861   -2.1187   -0.5233 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4352    2.1773   -0.4458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3485    0.8409    0.4273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3821   -0.7856    0.3953 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6210    0.0509   -0.9223 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 24  1  0  0  0  0
  1 25  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 12  1  0  0  0  0
  2 13  1  0  0  0  0
  3  5  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  4  6  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7  9  1  0  0  0  0
  7 20  1  0  0  0  0
  8 10  2  0  0  0  0
  8 21  1  0  0  0  0
  9 11  2  0  0  0  0
  9 22  1  0  0  0  0
 10 11  1  0  0  0  0
 10 23  1  0  0  0  0
 11 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
83242

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
9
12
8
11
5
4
2
13
3
10
14
7
6

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.99
10 -0.15
11 -0.15
20 0.15
21 0.15
22 0.15
23 0.15
24 0.36
25 0.36
26 0.15
3 0.14
5 -0.14
6 0.27
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 cation
1 1 donor
6 5 7 8 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <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>
0001452A00000001

> <PUBCHEM_MMFF94_ENERGY>
14.1182

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 12251901495133754549
11471102 20 18409168813918514548
14251717 144 18413389817398327790
14252887 29 11671787082528300404
14993402 34 17988932175553096102
15477762 27 18343586213860509718
18186145 218 18040998423410291193
20279233 1 17821452365249947739
20606313 2 18334576862748123076
20645477 70 18410293571143049591
20767249 442 15936406749716307099
21119208 17 18344146994675877637
22485316 2 16200428074594884181
23402539 116 17240478147853186006
23402655 69 18411699876679557325
23590187 302 18343581845620293793
276578 36 14923940150286529176
3060560 45 18410292510481053302
4047638 21 17603587439104535912
42 15 10952054459367837645
522135 26 18341892978727704271
93112 12 18411136965491513871

> <PUBCHEM_SHAPE_MULTIPOLES>
221.39
8.33
1.15
0.83
10.56
0.01
-0.04
0.12
2.16
-1.22
0.02
0.11
0
0.02

> <PUBCHEM_SHAPE_SELFOVERLAP>
439.505

> <PUBCHEM_SHAPE_VOLUME>
130.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$