10420351
  -OEChem-05112414483D

 24 25  0     1  0  0  0  0  0999 V2000
   -3.1423    1.0191   -1.0873 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6459   -0.7823    0.0218 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1444    1.0390    1.0872 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.5826    0.6972   -0.1428 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2660    0.3605    0.3745 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1815    1.3525   -0.0913 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7980   -1.0370   -0.0782 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9610    0.4868   -0.0293 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3108   -0.8691   -0.0223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3658    0.8822   -0.0263 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3409   -1.8571   -0.0125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3509   -0.1075   -0.0034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0001   -1.4670    0.0033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7914    0.2827    0.0065 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3073    0.3792    1.4728 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3390    1.6912   -1.1216 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1168    2.2164    0.5770 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1573   -1.8175    0.5993 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1025   -1.2677   -1.1054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6297    1.9348   -0.0430 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6095   -2.9079   -0.0186 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5647    0.6994   -1.1620 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2493   -0.0265    0.1238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7664   -2.2380    0.0151 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2 14  1  0  0  0  0
  3 14  1  0  0  0  0
  4  5  1  0  0  0  0
  4 22  1  0  0  0  0
  4 23  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 15  1  0  0  0  0
  6  8  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7  9  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  2  0  0  0  0
 10 20  1  0  0  0  0
 11 13  2  0  0  0  0
 11 21  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10420351

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.34
10 -0.15
11 -0.15
12 -0.14
13 -0.15
14 1.16
2 -0.34
20 0.15
21 0.15
22 0.36
23 0.36
24 0.15
3 -0.34
4 -0.99
5 0.27
6 0.14
7 0.14
8 -0.14
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.6

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
009F007F00000001

> <PUBCHEM_MMFF94_ENERGY>
24.2657

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.381

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18261111855066207228
10608611 8 18408599270874049188
10980938 120 18335981991427038554
11132069 177 18411410726859896280
11471102 20 18410851023458606716
11543360 7 15697707212059262568
12346645 44 18342742883788186304
12491281 212 18272378559105496275
12932764 1 17967817094034300011
13380535 76 18411701010693607942
14144814 61 18412544292935241728
14325111 11 18411418410092139123
14897335 6 18412539933817866166
14993402 34 18409447007439984436
15219456 202 18187925019605173533
15309172 13 18409171004067051011
15536298 74 18272653411780946718
15775835 57 18411983563390163522
16945 1 18338234851786338030
17844478 74 17967538947704671149
18186145 218 18342181024851371116
193761 8 17690279734592205766
200 152 18201710778621119471
20645477 70 18267013973244212943
21501502 16 18193556907325799998
21524375 3 18410292553240821790
23235685 24 18411975871399122512
23402539 116 18060412534344436557
23402655 69 18341881958221593765
23463225 33 18335136479848925746
23559900 14 18201162152848146012
25 1 18412545383936062518
2748010 2 18339085998477568302
4990 188 17917723387617890910
5104073 3 18411136918072924682
528886 8 18411412934357093946
53812653 166 18341891922397793296
63268167 104 18412543180480650843
6333449 129 18341330088661342406
69090 78 18271239520909844031
7364860 26 18270400460863583942

> <PUBCHEM_SHAPE_MULTIPOLES>
261.31
6.38
1.58
0.72
0.59
0.43
-0.01
-1.75
-0.04
0.08
0.02
-0.3
-0.12
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
565.245

> <PUBCHEM_SHAPE_VOLUME>
146.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$