NMPC 201-2,6-dimethoxylp-cymened (6428964)
  -OEChem-10132316593D

 32 32  0     0  0  0  0  0  0999 V2000
    0.8872    2.4921   -0.5781 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9319   -2.0462    0.5638 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7343   -0.7089    0.0812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2797   -0.3815    0.0509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3362   -1.3720    0.3237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8625    0.9148   -0.2516 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4416    0.2300   -0.0084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4114   -0.5096   -1.2881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4945    0.0851    1.1603 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4981    1.2205   -0.2812 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0244   -1.0662    0.2941 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8998    0.5579   -0.0396 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0310    3.3973    0.5145 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4047   -2.8133   -0.5415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8538   -1.7711    0.3350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6514   -2.3852    0.5612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5862    1.6967   -0.4672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4135    0.5419   -1.5951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4525   -0.8488   -1.2543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8952   -1.0849   -2.0647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4991    1.1602    0.9508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0384   -0.0627    2.1455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5365   -0.2475    1.2188 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1305    1.2418   -0.8638 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1953    1.0299    0.9030 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5374   -0.3174   -0.1874 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7529    3.0205    1.2453 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0634    3.5661    0.9979 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3962    4.3507    0.1230 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2806   -3.3808   -0.2155 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6927   -2.1758   -1.3835 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6304   -3.5180   -0.8608 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 13  1  0  0  0  0
  2 11  1  0  0  0  0
  2 14  1  0  0  0  0
  3  4  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  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
  5 11  1  0  0  0  0
  5 16  1  0  0  0  0
  6 10  2  0  0  0  0
  6 17  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  2  0  0  0  0
  7 12  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6428964

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
3
1
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.36
10 0.08
11 0.08
12 0.14
13 0.28
14 0.28
16 0.15
17 0.15
2 -0.36
3 0.14
4 -0.14
5 -0.15
6 -0.15
7 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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>
0062192400000002

> <PUBCHEM_MMFF94_ENERGY>
57.8935

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18192993939833865446
116883 192 17909823232783392343
12423570 1 10354323559845929670
12553582 1 18193559960774176275
12759256 9 18337665425006241251
13140716 1 18048318035187608400
14817 1 17404037928277456845
161256 15 18338239241617506422
16945 1 18409729607571480457
17357990 137 17558022526557050849
18186145 218 18124040280170010045
193761 8 18049159969490499316
20339313 130 18339371755499847339
20511035 2 17608936726498435472
20588541 1 18261116304684039338
20645477 70 18336254743742214551
20711985 344 17760642568884665419
20871998 184 17765997194748840670
20871998 22 18267026050803025250
21041028 32 18194135022713973609
21524375 3 17758392263735267496
21639500 275 18265602355243765709
22112679 90 18055091877218265296
2334 1 18336544906651254936
23419403 2 14356962647075717987
23557571 272 17480021896283770630
23598291 2 18131351860943948615
241688 4 18192994803254134920
25 1 18262525917071519604
2748010 2 18192139413225042764
3071541 250 18264785280465122422
4175511 71 18268161863631062953
63268167 104 18408602569762087603
6992083 37 17986681359487544099
7364860 26 18340206392035578480
7832392 63 18270688571506426481
81228 2 17687176496156251384

> <PUBCHEM_SHAPE_MULTIPOLES>
276.37
4.75
3.1
0.93
3.61
1.37
0.05
-1.43
0.11
-3.19
-0.03
0.65
-0.03
-0.07

> <PUBCHEM_SHAPE_SELFOVERLAP>
561.643

> <PUBCHEM_SHAPE_VOLUME>
164.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
