9986
  -OEChem-04192409443D

 23 23  0     1  0  0  0  0  0999 V2000
    3.7960    0.2508   -0.4302 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9774   -0.3840   -0.0075 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5896   -0.1257   -0.4030 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6480   -0.4719    0.7660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1921   -0.2791    0.4466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4783    1.3360   -0.8366 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5378   -1.3320   -0.0903 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4065    0.9503    0.6918 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8888   -1.1525   -0.3870 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7576    1.1297    0.3947 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4987    0.0783   -0.1445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3531   -0.7632   -1.2638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8081   -1.5147    1.0738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9055    0.1293    1.6495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5041    1.5470   -1.2882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6260    2.0200    0.0066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2308    1.5765   -1.5970 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0721   -2.2939   -0.2855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1583    1.7757    1.1158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0855   -1.3675    0.2373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5973   -0.2160   -0.7990 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4660   -1.9705   -0.8077 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2329    2.0876    0.5842 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  2  3  1  0  0  0  0
  2 20  1  0  0  0  0
  2 21  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3 12  1  0  0  0  0
  4  5  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6 15  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
  8 10  2  0  0  0  0
  8 19  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
M  END
> <PUBCHEM_COMPOUND_CID>
9986

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
7
5
4
1
8
6
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.19
10 -0.15
11 0.19
18 0.15
19 0.15
2 -0.99
20 0.36
21 0.36
22 0.15
23 0.15
3 0.27
4 0.14
5 -0.14
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 cation
1 2 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>
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>
0000270200000002

> <PUBCHEM_MMFF94_ENERGY>
15.0017

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
11769659 78 14261079723017625172
12138202 97 17968095364865441107
12251169 10 8790880800548561941
12897270 3 18412820287697199877
12932764 1 18272358781087091879
13839132 238 17750508494981497789
14325111 11 18335137570438205589
14911166 2 18272379697862562804
14993402 34 17418095425109682860
15310529 11 18411131403603902199
15775835 57 18343302591241817759
16945 1 18202005434409356306
17844478 74 18261120677298279025
20201158 50 18411139129949406683
20645477 70 18270677555073827847
21293036 1 18343586256678092942
21501502 16 18190174586072852977
23402539 116 17749663078019616671
23402655 69 18342168930724827053
2748010 2 17912088553576053282
305870 269 16588856855075471723
5084963 1 18339364161897070961
528886 8 18272649060467256154

> <PUBCHEM_SHAPE_MULTIPOLES>
214.12
5.43
1.32
0.85
1.61
0.06
-0.02
0.3
1.11
-0.13
0.07
0.17
0.09
0.45

> <PUBCHEM_SHAPE_SELFOVERLAP>
435.513

> <PUBCHEM_SHAPE_VOLUME>
125.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$