NMPC 074-(Z)-rose oxide (27866)
  -OEChem-10072302063D

 29 29  0     1  0  0  0  0  0999 V2000
   -0.5425    1.5969   -0.1741 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0999   -0.7952    0.2288 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6785   -0.8228   -0.3483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7400    0.5729   -0.0305 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1285    0.3770    0.1545 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8247    1.6940    0.4451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9521   -1.9198   -0.3527 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4828    0.4091   -0.4725 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6259   -0.1400   -0.0203 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9601   -0.0675   -0.7074 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6403   -0.9048    1.2773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0345   -0.9464    1.3147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7412   -0.7914   -1.4449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1835   -1.7636   -0.0787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7116    0.6445    0.4709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9148    0.6905   -1.1076 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2161    0.3462    1.2467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2530    2.6638    0.1728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7078    1.6795    1.5351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5030   -2.8958   -0.1406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9564   -1.9103    0.0836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0540   -1.8232   -1.4389 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5355    0.9284   -1.4296 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9036    0.5106   -1.6355 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6981    0.4141   -0.0579 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3161   -1.0714   -0.9596 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1486   -1.8656    1.1362 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1890   -0.3394    2.0378 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6520   -1.1400    1.6778 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  7  1  0  0  0  0
  2 12  1  0  0  0  0
  3  5  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4  6  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  8  1  0  0  0  0
  5 17  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8  9  2  0  0  0  0
  8 23  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
27866

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
9
13
16
5
17
10
4
8
6
15
11
3
1
7
12
14

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.56
10 0.14
11 0.14
23 0.15
5 0.42
6 0.28
8 -0.29
9 -0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
00006CDA00000002

> <PUBCHEM_MMFF94_ENERGY>
15.2439

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18131626807179556745
12932764 1 18113337479519208116
13024252 1 15936416624036258469
14128692 85 18336550533137677037
14144814 61 18335420136589791128
14325111 11 18411140199654609324
15669948 3 18410571768980085406
15775835 57 18188215299286147784
16945 1 18341329990040605441
18186145 218 12829478212916009486
18342897 69 18411133649608079795
19422 9 18334017168633093614
20281407 28 18272653467214516954
20715346 28 17417804050375779560
20871998 184 18131354124222622823
21061003 4 16774082898730367715
23402539 116 18201994401076385309
23552423 10 18116153448830173469
23559900 14 18272650100656235780
23598294 1 18411419492550661139
2748010 2 18197485428054602013
3248919 1 18270955748389049300
3312278 4 18260832626151846083
369184 2 17749108855112576185
57096353 35 18114470058253047358
6333449 129 18272934890783384965
75552 356 18412829079336992733
77492 1 18040156193240069840
8030462 33 18113337522437011714

> <PUBCHEM_SHAPE_MULTIPOLES>
220.51
5.87
1.65
0.88
3.48
0.05
0.16
-1.49
-0.42
-1.62
0.05
0.54
-0.14
-0.55

> <PUBCHEM_SHAPE_SELFOVERLAP>
425.887

> <PUBCHEM_SHAPE_VOLUME>
134.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
