NMPC 1286-Naphthalene, 1-iodo-2,6-dimethoxy- (628773)
  -OEChem-12162305463D

 26 27  0     0  0  0  0  0  0999 V2000
   -2.2086   -2.6973   -0.2062 I   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7227    0.0875   -0.2812 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9968    0.5153    0.1273 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0643   -0.4056   -0.0890 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3542    0.9461   -0.0646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4358   -0.6987   -0.1620 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7258    1.2392    0.0084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6112    1.9649   -0.1140 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9010   -1.4244   -0.0396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3812    0.3262   -0.2100 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6711    0.2142    0.0567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9696    1.6555   -0.1861 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2595   -1.1150    0.0327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4247   -0.0278    0.9537 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9096   -0.5801    0.1737 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0642    2.2737    0.0280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3123    3.0110   -0.0967 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6502   -2.4796   -0.0546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6991    2.4601   -0.2242 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9406   -1.9585    0.0673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6843    0.9710    1.3181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8403   -0.5518    1.7169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3491   -0.5837    0.7740 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8636   -1.1815   -0.7405 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7675   -1.1846    1.0760 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9185   -0.1580    0.2278 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  2 10  1  0  0  0  0
  2 14  1  0  0  0  0
  3 11  1  0  0  0  0
  3 15  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6 10  2  0  0  0  0
  7 11  2  0  0  0  0
  7 16  1  0  0  0  0
  8 12  2  0  0  0  0
  8 17  1  0  0  0  0
  9 13  2  0  0  0  0
  9 18  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 19  1  0  0  0  0
 13 20  1  0  0  0  0
 14 21  1  0  0  0  0
 14 22  1  0  0  0  0
 14 23  1  0  0  0  0
 15 24  1  0  0  0  0
 15 25  1  0  0  0  0
 15 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
628773

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

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

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 hydrophobe
1 2 acceptor
1 3 acceptor
6 4 5 6 8 10 12 rings
6 4 5 7 9 11 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>
0009982500000001

> <PUBCHEM_MMFF94_ENERGY>
68.5362

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.398

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18337383950204091078
10967382 1 18410854339157781711
11132069 177 18411974793230456040
12032990 46 18408608054066072333
12251169 10 18413393150498365969
12382932 28 18341051899587827379
12390115 104 18057903349931249632
13140716 1 18267868461255858393
13221675 6 18410292510238160959
13380535 76 18412824672590180118
13862211 1 18410005537656111479
14115302 16 18187936100562807702
15042514 8 18410013277335157795
15196674 1 18338796835329783334
15209294 21 17774451477552680641
15219456 202 18129665171298838046
15309172 13 18341336613196622083
15375462 189 18114175345717826850
16945 1 18410567383871249741
17804303 29 18341614849451415380
17844478 74 18113340791123570757
19141452 34 18272374195767279175
193761 8 17906171011780708381
200 152 18201988920444894989
20510252 161 18200876149884025577
20588541 1 18413672404766111415
20871998 184 18201438120537372239
21029758 27 18186810187850613029
21267235 1 18409456885638178094
21501502 16 18121222236289159231
2334 1 17978227493422002733
23402539 116 18343292665825487413
23463225 33 18408040727709853020
23557571 272 18131080286093435748
23559900 14 18342452678061009960
2748010 2 18123742321008161797
3312278 4 18410009957219436258
335352 9 18410854356342666207
34934 24 18408595968286785123
5104073 3 18340763862085634098
528886 8 18411974780182166746
53655031 270 18411419496792841536
53812653 166 18343298193211013888
54173680 148 18337672043535494290
69090 78 18413666915998549079
8809292 202 18334576888212036794
9709674 26 18343303630845800326

> <PUBCHEM_SHAPE_MULTIPOLES>
308.89
7.35
2.28
0.71
3.94
0.85
-0.04
0.99
-1.25
-1.43
0.2
-0.33
0.05
-0.13

> <PUBCHEM_SHAPE_SELFOVERLAP>
643.712

> <PUBCHEM_SHAPE_VOLUME>
180.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
