NMPC 102-1-Naphthalene carboxamide (75244)
  -OEChem-10102316083D

 22 23  0     0  0  0  0  0  0999 V2000
   -2.7210   -1.0483    1.1129 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7349   -1.0807   -1.1801 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2432   -0.1954    0.0123 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2924    0.7542   -0.0073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0879    0.2523    0.0226 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5562   -1.5644    0.0210 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9796    2.1234   -0.0164 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6235    0.3068   -0.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3805    1.6165    0.0138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3486    2.5503   -0.0059 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8844   -1.9912    0.0107 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9162   -1.0573   -0.0086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2227   -0.6662    0.0429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2187   -2.3271    0.0375 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7700    2.8708   -0.0316 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4460    1.0189   -0.0330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4104    1.9649    0.0223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5767    3.6122   -0.0128 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1132   -3.0529    0.0180 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9501   -1.3902   -0.0166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3408   -0.7708   -2.0627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5263   -1.7138   -1.2270 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2 13  1  0  0  0  0
  2 21  1  0  0  0  0
  2 22  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  5 13  1  0  0  0  0
  6 11  1  0  0  0  0
  6 14  1  0  0  0  0
  7 10  2  0  0  0  0
  7 15  1  0  0  0  0
  8 12  1  0  0  0  0
  8 16  1  0  0  0  0
  9 10  1  0  0  0  0
  9 17  1  0  0  0  0
 10 18  1  0  0  0  0
 11 12  2  0  0  0  0
 11 19  1  0  0  0  0
 12 20  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
75244

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.57
10 -0.15
11 -0.15
12 -0.15
13 0.54
14 0.15
15 0.15
16 0.15
17 0.15
18 0.15
19 0.15
2 -0.8
20 0.15
21 0.37
22 0.37
5 0.09
6 -0.15
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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>
2

> <PUBCHEM_CONFORMER_ID>
000125EC00000001

> <PUBCHEM_MMFF94_ENERGY>
44.9926

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.324

> <PUBCHEM_SHAPE_FINGERPRINT>
10967382 1 18194402414413617136
11206711 2 18336267855707176428
12423570 1 11879592688887678448
13140716 1 18266741273170134952
13380535 76 17763174739894482670
16945 1 18338517568108668104
193761 8 18338517434991581864
20201158 50 18333726944428212435
20645476 183 16816336877277927726
20645477 70 18048586308210902095
20871998 184 18055354639122629215
21501502 16 18265895748723002570
22802520 49 17768542590253554526
2334 1 18410575059193981488
23388829 49 18341607161359832748
23419403 2 16819885199006419228
23552423 10 18189060806706079524
23559900 14 17334215625218228414
241688 4 18337953385489330544
2748010 2 18339637846051143380
63268167 104 18125436660031808693
6338986 31 18268687477212604423
81228 2 18192708938689375056
8809292 202 18047478824611848898

> <PUBCHEM_SHAPE_MULTIPOLES>
256.68
3.89
2.52
0.76
0.16
1.08
-0.02
-1.93
-0.04
-0.15
-0.02
-0.39
-0.19
-0.04

> <PUBCHEM_SHAPE_SELFOVERLAP>
565.476

> <PUBCHEM_SHAPE_VOLUME>
139.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
