NMPC 195-2,6,6-Trimethyl-1-cyclohexene-1-ethanol (592706)
  -OEChem-10102317133D

 32 32  0     0  0  0  0  0  0999 V2000
    3.8705   -0.0905   -0.1231 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6321   -1.1497    0.0377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9782   -0.9088   -0.6956 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1465    0.1667    0.2407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7339    0.2808   -0.1270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9014    1.5478   -0.2640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4355    1.3796    0.0723 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1701   -2.1510   -0.8222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9131   -1.7987    1.4112 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5959    0.0233    0.6507 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2931    2.6969    0.1709 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5182    0.0035   -0.5515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6113   -1.8034   -0.6398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7969   -0.7280   -1.7643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9849    0.1083    0.9259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6854    0.4084   -0.6561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3428    2.3197    0.3784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9746    1.9137   -1.2963 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4220   -1.7298   -1.8016 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0868   -2.4905   -0.3298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4258   -3.0531   -1.0106 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0079   -2.1321    1.9015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4114   -1.1041    2.0963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5553   -2.6809    1.3063 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7529   -0.8812    1.2494 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8949    0.8238    1.3387 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1132    3.2909   -0.7322 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3760    2.6059    0.2722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0752    3.2637    1.0325 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4197    0.9232   -1.1379 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3401   -0.8366   -1.2223 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4254   -0.0811   -0.9216 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 32  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  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  7  2  0  0  0  0
  4 10  1  0  0  0  0
  5  6  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6  7  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7 11  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 12  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
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
592706

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.68
10 0.14
11 0.14
12 0.28
2 0.14
32 0.4
4 -0.28
6 0.14
7 -0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.8

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <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>
00090B4200000001

> <PUBCHEM_MMFF94_ENERGY>
21.4268

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10353120 184 18336815481354331445
11680986 33 18048596220499081321
12423570 1 17624107787769846307
12524768 44 17905878528792255529
13024252 1 18040437702244326439
14614273 12 18118116974654992397
161256 15 17615420580621239857
16945 1 18339065069249426467
193761 8 17835516398832520421
20511035 2 18047760578840256253
20645476 183 17748543740553724938
20871998 184 18341900726685370966
22344851 341 17833273021444506123
22802520 49 18055936319623821710
23402539 116 18270668797466225484
23552423 10 17901942264116476260
23559900 14 18272083856731878282
241688 4 18052543162357966065
2748010 2 18049430737097799965
353137 74 18193272983906780037
528886 8 18272363148973944879

> <PUBCHEM_SHAPE_MULTIPOLES>
241.09
3.69
2.46
0.96
2.94
0.68
0.17
0.12
-0.58
-0.54
0.08
-0.11
-0.45
0.21

> <PUBCHEM_SHAPE_SELFOVERLAP>
473.758

> <PUBCHEM_SHAPE_VOLUME>
145

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
