NMPC 103-1-Naphthalenecarbonitrile, 2-methoxy- (11217862)
  -OEChem-10102316083D

 24 25  0     0  0  0  0  0  0999 V2000
    2.3618   -1.5935    0.3119 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2825    2.9037    0.0910 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.3155    1.8697    0.0995 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.7951    0.2916    0.0234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7213   -0.7784    0.0371 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5782    0.0121    0.1155 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0318   -1.3032    0.2199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2471   -2.0962    0.1423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2695    1.6092   -0.0822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0946   -0.4992   -0.0552 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1209   -2.3554    0.2331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6374    1.8682   -0.1727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5483    0.8160   -0.1592 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5602    1.0623    0.1063 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0624   -1.8070   -0.9107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9411   -2.9340    0.1548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5975    2.4638   -0.0969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8245   -1.3060   -0.0467 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4664   -3.3825    0.3151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9916    2.8918   -0.2538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6131    1.0184   -0.2297 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1167   -1.9773   -0.6757 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9881   -0.9329   -1.5651 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6723   -2.6919   -1.4238 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 15  1  0  0  0  0
  2  3  1  0  0  0  0
  3 14  3  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  2  0  0  0  0
  5  8  1  0  0  0  0
  5 10  2  0  0  0  0
  6  7  2  0  0  0  0
  6 14  1  0  0  0  0
  7 11  1  0  0  0  0
  8 11  2  0  0  0  0
  8 16  1  0  0  0  0
  9 12  1  0  0  0  0
  9 17  1  0  0  0  0
 10 13  1  0  0  0  0
 10 18  1  0  0  0  0
 11 19  1  0  0  0  0
 12 13  2  0  0  0  0
 12 20  1  0  0  0  0
 13 21  1  0  0  0  0
 15 22  1  0  0  0  0
 15 23  1  0  0  0  0
 15 24  1  0  0  0  0
M  CHG  2   2  -1   3   1
M  END
> <PUBCHEM_COMPOUND_CID>
11217862

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.36
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 -0.01
15 0.28
16 0.15
17 0.15
18 0.15
19 0.15
2 -0.47
20 0.15
21 0.15
3 1.4
6 0.07
7 0.08
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 2 anion
6 4 5 6 7 8 11 rings
6 4 5 9 10 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
00AB2BC600000001

> <PUBCHEM_MMFF94_ENERGY>
49.4877

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.324

> <PUBCHEM_SHAPE_FINGERPRINT>
10465860 71 18056775234216427646
10608611 8 18408882923573271661
10967382 1 18337952397688998169
11206711 2 18192148200992050143
11680986 33 18335709372329948987
13140716 1 18408606950692169779
13380535 21 18339089292553674697
13380535 76 18338508767762857234
13380536 305 18338237055051780914
13897977 150 18409444769941403637
14250199 8 18341325600763234325
14614273 12 18117263964290782109
14648413 74 18410012096112987426
14911166 2 18266742368160188799
15536298 74 18342454828879327948
16945 1 18265608780504544179
18186145 218 18340765923506417973
193761 8 18338234967692588707
20871998 184 17834118919490346067
21501502 16 18340761632628386891
22802520 49 18340503247311574062
2334 1 18410008875135474073
23366157 5 18113616811686831810
23419403 2 12340958526837658887
23463225 33 17757831130484927907
23552423 10 18337383847351274547
23559900 14 18197502814763296230
2748010 2 18335986445265828999
3071541 12 18411703162382305600
3071541 158 18263929839017521412
53812653 166 18196082240400178731
7364860 26 18342175557548076172

> <PUBCHEM_SHAPE_MULTIPOLES>
291.97
5.17
2.99
0.68
0.22
0.98
0.06
1.47
0.7
-2.1
-0.11
-0.15
-0.12
0.42

> <PUBCHEM_SHAPE_SELFOVERLAP>
634.27

> <PUBCHEM_SHAPE_VOLUME>
159

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
