NMPC 1521-Terpinenol, cis-β (8748)
  -OEChem-12162311163D

 29 29  0     0  0  0  0  0  0999 V2000
   -2.0764    0.0577    1.4232 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9842   -0.0039   -0.0032 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9678   -0.0158   -0.4403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2328    1.2456   -0.4843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2297   -1.2810   -0.4025 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2267    1.2610   -0.0226 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2285   -1.2628    0.0622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4080   -0.0194   -0.5622 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3821    0.0026    0.0570 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4529   -0.0308   -0.9928 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6731    0.0468    1.3656 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9737   -0.0527   -1.5388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7215    2.1525   -0.1067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2587    1.2973   -1.5803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2562   -1.4069   -1.4922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7190   -2.1580    0.0391 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7252    2.1399   -0.4511 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2459    1.3939    1.0664 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2456   -1.3208    1.1577 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7294   -2.1680   -0.3045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9679   -0.8775   -0.1731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9600    0.8762   -0.2550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4122   -0.0694   -1.6558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5560    0.8698    1.6600 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3660   -0.9408   -1.5956 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3634    0.8367   -1.6549 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4577   -0.0149   -0.5575 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7024    0.0596    1.7093 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9039    0.0712    2.1296 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 24  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  8  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  9  1  0  0  0  0
  3 12  1  0  0  0  0
  4  6  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  7  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 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>
8748

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
2
3
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.68
10 0.14
11 -0.3
2 0.28
24 0.4
28 0.15
29 0.15
3 0.14
9 -0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 1 donor
6 2 3 4 5 6 7 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>
0000222C00000001

> <PUBCHEM_MMFF94_ENERGY>
20.5974

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18411132558543818897
11062470 55 16877661253601044997
12932764 1 18201434757735968262
13024252 1 17095241427867934943
14993402 34 18408886256362060855
15310529 11 16588021320611610772
15775835 57 18410852153072045666
16945 1 18409728465036307263
20645464 45 17917135174482263394
20645476 183 17531253893344396350
20653085 51 15267074630812365706
21293036 1 18408886256288227285
23235685 24 18410292501600630327
23402539 116 14979676551246791561
23552423 10 17825387650383182580
2748010 2 18121494927968013855
29004967 10 15140959560854148828
3248919 1 16877935036386228472
369184 2 18340193146351169434
5084963 1 18131070437153008108
57812782 119 15985104106635758686
8030462 33 17822007593010393588

> <PUBCHEM_SHAPE_MULTIPOLES>
220.51
5.04
1.2
1.09
0.9
0.01
-0.29
0
0.39
-0.32
0.11
0.39
-0.01
0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
433.482

> <PUBCHEM_SHAPE_VOLUME>
132.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
