NMPC 296-3- Methoxyacetophenone (11460)
  -OEChem-10132317323D

 21 21  0     0  0  0  0  0  0999 V2000
    2.4998   -1.1429    0.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5233   -1.7072   -0.0003 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9566    0.0561   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1363   -0.8106    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4333   -0.2975    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7524    1.4360   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6375    1.0824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5446    1.9492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3091   -0.4785    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5080    0.4636    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7980   -0.5507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0034   -1.8889    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5738    2.1457   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6169    1.5483    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7030    3.0238   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5044    1.0806   -0.9019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5039    1.0809    0.9025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4286   -0.1288    0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9737    0.0338    0.9095 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9736    0.0337   -0.9096 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5262   -1.3684    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 11  1  0  0  0  0
  2  9  2  0  0  0  0
  3  4  2  0  0  0  0
  3  6  1  0  0  0  0
  3  9  1  0  0  0  0
  4  5  1  0  0  0  0
  4 12  1  0  0  0  0
  5  7  2  0  0  0  0
  6  8  2  0  0  0  0
  6 13  1  0  0  0  0
  7  8  1  0  0  0  0
  7 14  1  0  0  0  0
  8 15  1  0  0  0  0
  9 10  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
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11460

> <PUBCHEM_CONFORMER_RMSD>
0.4

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.36
10 0.06
11 0.28
12 0.15
13 0.15
14 0.15
15 0.15
2 -0.57
3 0.09
4 -0.15
5 0.08
6 -0.15
7 -0.15
8 -0.15
9 0.42

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <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>
00002CC400000001

> <PUBCHEM_MMFF94_ENERGY>
37.6156

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10130415 120 18408603643245481313
10219947 1 18131070424378947550
10857977 72 18341037558765625858
12032990 46 18410580586600853978
12932764 1 17240750805319930299
14128692 85 18410015459193790308
14325111 11 18338517550902535585
16945 1 18338517439138472837
17990270 104 18264486372120945377
193761 8 17762337320277744838
19973954 147 18265052612404554065
20201158 50 18410572864254963047
20281407 28 18412266116715031898
20871998 184 18130221532772394828
20871998 22 18271537398551196558
21040471 1 17834396000694673701
21501502 16 18265618856497528285
21501925 9 18339912839605712795
23402655 69 18267849602930675005
23552423 10 18261111940902256133
23559900 14 18339356363143965458
2748010 2 18338231690769451613
528886 8 18411695474274703907
7364860 26 18198623430989595176
8809292 202 18260553346125093331

> <PUBCHEM_SHAPE_MULTIPOLES>
214.64
5.17
1.7
0.6
0.55
0.42
0
-1.66
0
-0.08
0
0
0.03
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
443.269

> <PUBCHEM_SHAPE_VOLUME>
124.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
