70413825
  -OEChem-04242402083D

 22 24  0     0  0  0  0  0  0999 V2000
   -2.7753    0.8357    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2702   -1.5834   -0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6873   -1.3889    0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3238    2.6714   -0.0004 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9187    0.5396    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4452    0.5175    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2786    1.2682    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8709   -0.8769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4180   -0.8677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1550    1.2053    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0788   -1.5664   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4791   -0.3386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3463    0.4860    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3078   -0.9017   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1699    1.7669    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2297    2.2893   -0.0075 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0803   -2.6554   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5596   -0.3573   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2991    1.0064   -0.0017 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2320   -1.4721   -0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4064    3.1809    0.4806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2330    3.1170   -0.0314 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 12  1  0  0  0  0
  1 15  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  2  0  0  0  0
  3  9  1  0  0  0  0
  3 12  2  0  0  0  0
  4  7  1  0  0  0  0
  4 21  1  0  0  0  0
  4 22  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 10  2  0  0  0  0
  6  7  2  0  0  0  0
  6  9  1  0  0  0  0
  8 11  2  0  0  0  0
 10 13  1  0  0  0  0
 10 16  1  0  0  0  0
 11 14  1  0  0  0  0
 11 17  1  0  0  0  0
 12 18  1  0  0  0  0
 13 14  2  0  0  0  0
 13 19  1  0  0  0  0
 14 20  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70413825

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 0.03
10 -0.15
11 -0.15
12 0.04
13 -0.15
14 -0.15
15 0.27
16 0.15
17 0.15
18 0.15
19 0.15
2 -0.57
20 0.15
21 0.4
22 0.4
3 -0.57
4 -0.9
6 -0.15
7 0.1
8 0.31
9 0.48

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 donor
1 4 cation
1 4 donor
3 1 3 12 cation
3 2 3 9 cation
5 1 3 6 9 12 rings
6 2 5 6 7 8 9 rings
6 5 8 10 11 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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>
5

> <PUBCHEM_CONFORMER_ID>
04326E0100000001

> <PUBCHEM_MMFF94_ENERGY>
41.6907

> <PUBCHEM_FEATURE_SELFOVERLAP>
41.139

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18410288112165516452
10967382 1 18338516451306459814
11132069 177 18341887494006968682
11471102 20 18410288116465433863
11806522 49 18267017448215529607
12032990 46 18410300223973245691
12382932 28 18412262839322519872
14144814 61 18411419509624969994
14325111 11 18410575097595499040
15196674 1 18410575080394511366
15442244 35 18122062001248645650
15536298 74 18343584053618378338
16945 1 18266740169115541606
17844478 74 17968101914874754909
193761 8 17762338015767002215
200 152 18059846299342381647
20201158 50 18409166610310362234
20510252 161 18272087145780502888
21267235 1 18410865360033521542
21501502 16 18267026055208405080
2334 1 18410574032406686371
23402539 116 18271514351587764334
23402655 69 18340753850991730909
23463225 33 18409167714248579270
23552423 10 18260831501033782278
23559900 14 18341326675043297106
2748010 2 18411417323470707615
3312278 4 18409169908818612066
335352 9 18050568439131576223
528886 8 18411695495612357890
53812653 166 18271240637711974512
63268167 104 18412267254633315721
7364860 26 18125441066426070600
8809292 202 18260835890490761834

> <PUBCHEM_SHAPE_MULTIPOLES>
268.19
5.22
1.98
0.59
0.27
0.65
0
-0.96
0
-0.08
0
-0.04
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
614.159

> <PUBCHEM_SHAPE_VOLUME>
138.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$