NMPC 1670-ρ- cymen-7-ol (325)
  -OEChem-12162313093D

 25 25  0     0  0  0  0  0  0999 V2000
   -3.8398    0.4979    0.5441 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5251    0.4274    0.0202 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0543    0.1905   -0.0441 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2894   -0.3057   -1.0987 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1225    0.0555    1.3907 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1845    1.2598   -0.2575 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5484   -1.1002    0.1088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6973   -0.2525   -0.1650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1914    1.0384   -0.3178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8274   -1.3218    0.0483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1682   -0.4892   -0.2290 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7183    1.4994   -0.1224 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2215   -1.3941   -0.9960 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3506   -0.0347   -1.0796 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8911   -0.0359   -2.0830 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6042    0.5853    2.1976 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1821    0.3298    1.4346 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0477   -1.0185    1.5923 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5619    2.2714   -0.3805 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2075   -1.9477    0.2755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8537    1.8821   -0.4929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2076   -2.3329    0.1675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5133   -0.4266   -1.2664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4365   -1.4712    0.1743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7929    0.3214    0.4658 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 25  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2 12  1  0  0  0  0
  3  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6  9  1  0  0  0  0
  6 19  1  0  0  0  0
  7 10  2  0  0  0  0
  7 20  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 21  1  0  0  0  0
 10 22  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
325

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
3
5
2
6
1
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.68
10 -0.15
11 0.42
19 0.15
2 0.14
20 0.15
21 0.15
22 0.15
25 0.4
3 -0.14
6 -0.15
7 -0.15
8 -0.14
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

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

> <PUBCHEM_CONFORMER_ID>
0000014500000003

> <PUBCHEM_MMFF94_ENERGY>
25.1684

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10130415 120 18114176458277691648
10219947 1 18114180843528841621
10857977 72 18410846694105269968
11062470 55 15339121251287901891
11132069 177 18341607122852709673
11769659 78 15357690911843767897
12032990 46 18410301336564928247
12932764 1 17603578668628284884
14325111 11 18412263964751676765
14993402 34 18114185258565298655
15310529 11 16225759727055368454
16945 1 18335414673148771519
18186145 218 17989207023131628665
19026448 4 16702021997736413599
19026448 5 15626222429161392077
193761 8 17688306789920126239
20645464 45 18059561521224466914
20645476 183 17313395577217008822
23235685 24 18408602565208618447
23402539 116 18271794722821079508
23402655 69 18193536906423219725
23463225 33 18113891624720971018
23552423 10 17607808601598112644
369184 2 18335687369476060232
5084963 1 18272094876837368012

> <PUBCHEM_SHAPE_MULTIPOLES>
220.51
5.63
1.21
0.94
1.05
0.02
0.1
-0.05
0.5
0.27
-0.05
-0.82
0.02
0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
447.33

> <PUBCHEM_SHAPE_VOLUME>
130.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
