NMPC 410-4-fluoro-1-methyl-5-carboxylic acid (534521)
  -OEChem-11112300343D

 21 21  0     0  0  0  0  0  0999 V2000
   -0.0677   -2.2201   -0.0002 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7276   -0.1081    0.0004 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8156    2.0054    0.0006 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8286    0.6821    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2131   -1.5051    0.0002 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5990    0.0861   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8620   -1.2636   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7663   -0.3127    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1042    2.0993   -0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6584    0.7617    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0458    0.4502   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0581   -0.6753   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8293   -0.1133    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1860    2.2578   -0.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6711    2.5392   -0.9026 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6721    2.5401    0.9008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1773    1.0697    0.8937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1765    1.0695   -0.8941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0789   -0.2832   -0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9239   -1.3138   -0.8798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9245   -1.3137    0.8790 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  2 10  1  0  0  0  0
  2 11  1  0  0  0  0
  3 10  2  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  2  0  0  0  0
  6  7  2  0  0  0  0
  6 10  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
 11 12  1  0  0  0  0
 11 17  1  0  0  0  0
 11 18  1  0  0  0  0
 12 19  1  0  0  0  0
 12 20  1  0  0  0  0
 12 21  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
534521

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
14
13
2
12
3
4
11
9
5
6
7
8
10
15

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.14
10 0.81
11 0.28
13 0.15
2 -0.43
3 -0.57
4 0.05
5 -0.57
6 -0.24
7 0.36
8 0.04
9 0.26

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <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>
000827F900000001

> <PUBCHEM_MMFF94_ENERGY>
11.3466

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18409451414271602281
11471102 20 18410006607545833165
12897270 3 18336827494235517885
13380535 76 18339078323613369578
14251717 144 18411694426703545327
14325111 11 18410856581510355873
15501101 241 18334860523831623405
16945 1 18410575072073667078
193761 8 17617941769341983719
20201158 50 18334013861397460587
20645477 70 18412539899827477735
21040471 1 18338517576946632960
23402655 69 18412257329533678421
23552423 10 18336267821358091029
2748010 2 18122353633738459286
5084963 1 18130787811277997568
581208 293 18340198687154432273

> <PUBCHEM_SHAPE_MULTIPOLES>
217.98
5.13
2.03
0.58
4.98
0.13
0
-0.34
0
-0.98
0
0.01
0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
446.463

> <PUBCHEM_SHAPE_VOLUME>
128.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
