NMPC 193-2,6,6-tetramethyl-1-cyclohexene-1-butanal (579157)
  -OEChem-10102317123D

 39 39  0     1  0  0  0  0  0999 V2000
   -3.9138   -0.9455    1.4006 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3626   -1.1667   -0.1773 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8177    0.2101    0.2567 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7540   -1.0421   -0.8526 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6854   -0.1246   -0.0780 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6072    1.3111    0.3107 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0907    1.2737    0.0143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6481    0.2546    0.6294 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4800   -2.0869    1.0580 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4283   -1.8433   -1.2046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5092    0.6165   -0.5756 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1163    2.6984    0.6428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0087    0.6109   -0.2413 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8323    0.9827   -1.4734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4300   -0.7488    0.2902 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6432   -0.6460   -1.8717 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2197   -2.0301   -0.9577 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6617   -0.0758   -0.5740 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8671   -0.5224    0.9269 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2619    1.7981   -0.9348 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.8286    0.7866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9504   -0.7080    1.0533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8224    0.9673    1.4442 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4992   -2.3400    1.4748 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9689   -3.0333    0.7993 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0623   -1.6204    1.8601 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8566   -2.7992   -1.5325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5568   -2.0807   -0.7913 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3069   -1.2316   -2.1050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2357    1.6159   -0.9379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3460   -0.0584   -1.4176 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5531    3.0320    1.5900 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0319    2.7848    0.7304 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4228    3.3995   -0.1415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2056    1.3477    0.5474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6780    0.2651   -2.2868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5646    1.9796   -1.8379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9017    0.9823   -1.2358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2770   -1.5935   -0.4049 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
  3  6  2  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5  7  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  7  1  0  0  0  0
  6 12  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 11  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 13  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
579157

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
9
17
14
8
19
21
1
2
20
12
13
5
3
4
16
11
15
10
7
6
18

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.57
12 0.14
13 0.06
15 0.45
2 0.14
3 -0.28
39 0.06
6 -0.28
7 0.14
8 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 14 hydrophobe
3 2 9 10 hydrophobe
6 2 3 4 5 6 7 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
2

> <PUBCHEM_CONFORMER_ID>
0008D65500000009

> <PUBCHEM_MMFF94_ENERGY>
26.35

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18130785633740108508
10608611 8 18334571352363189037
11471102 20 18342734109170201869
11615757 297 18131071558524496793
116883 192 17552634747160069421
12500047 106 17749663000894678855
12654215 9 18337944606671109884
12932764 1 18260831484181064667
13296908 3 18409168792501693847
14251717 144 18272360962624581980
14993402 34 18131348596773610700
15219456 202 18335420179602838953
15757776 16 18341043013352992604
16945 1 18059859497586951844
18175812 5 18187361038928270605
18186145 218 18262243226634732397
20201158 50 18338232674432954927
20279233 1 18113897144070255967
20606313 2 18342171159533298172
20645477 70 18343293739482928511
21524375 3 17981035641835158776
21639500 275 18201434847724832593
21730867 7 18411984688850936673
23402539 116 16588021299363640734
23419403 2 16541932155465295780
23557571 272 17530682104785818261
23559900 14 17968653796903579234
25 1 18340770437627906868
2748010 2 17839465836474073232
2838139 119 16299538096115502646
2871803 45 18263916812756798071
3060560 45 18130776846136846604
6049 1 18260832609578696645
77492 1 16845575318211777129
81228 2 17334492705397941769
81539 233 18334289885997154756

> <PUBCHEM_SHAPE_MULTIPOLES>
302.82
6.63
2.23
1.17
5.28
0.44
0.05
0.12
0.5
-1.24
-0.28
0.72
-0.3
0.87

> <PUBCHEM_SHAPE_SELFOVERLAP>
595.289

> <PUBCHEM_SHAPE_VOLUME>
181.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
