NMPC 354-3-Fluoro-p-anidine (581110)
  -OEChem-10152314433D

 18 18  0     0  0  0  0  0  0999 V2000
   -0.7017    2.3273   -0.0008 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2855    0.0769    0.0004 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2568   -0.3784   -0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9290   -0.0337    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8512   -0.2628    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1348    1.1131    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3332   -1.2949   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2555    0.9985    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0568   -1.4094   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0361   -1.1366   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8895   -2.2260   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8632    1.8996    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5103   -2.3975   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6896   -1.2924   -0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8331    0.4527   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8577   -1.7206    0.9092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8578   -1.7198   -0.9100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0958   -0.8610    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  2  4  1  0  0  0  0
  2 10  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  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 16  1  0  0  0  0
 10 17  1  0  0  0  0
 10 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
581110

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
3
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.19
10 0.28
11 0.15
12 0.15
13 0.15
14 0.4
15 0.4
2 -0.36
3 -0.9
4 0.08
5 0.1
6 0.19
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 2 acceptor
1 3 cation
1 3 donor
6 4 5 6 7 8 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <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>
0008DDF600000003

> <PUBCHEM_MMFF94_ENERGY>
40.5901

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18341615961848120427
10857977 72 18411690006644205683
11206711 2 18336548213913392300
12032990 46 18410863186827568526
12423570 1 11256785373609968976
12897270 3 18410853231061351246
14128692 85 18199749305179141207
16945 1 18410575063320241158
18185500 45 18412260679001604975
193761 8 17834113048185851239
21040471 1 17978511162968765476
23402655 69 18195508330618821709
23552423 10 18044665191588999662
241688 4 18411417336397885681
2748010 2 18122907796120201750
29004967 10 18409169930425460331
5084963 1 18273216382913571642

> <PUBCHEM_SHAPE_MULTIPOLES>
187.67
3.71
1.77
0.59
0.52
0.7
0
-1.26
0
0.19
0
0
-0.03
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
390.095

> <PUBCHEM_SHAPE_VOLUME>
107.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
