NMPC 280-2-Pentanone, 4-cyclohexylidene-3,3-diethyl- (606202)
  -OEChem-10132317283D

 42 42  0     0  0  0  0  0  0999 V2000
    1.0464    2.1646    0.8171 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3704   -0.1149    0.0295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1368   -0.6379   -0.0091 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0951   -0.8151   -0.5087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4122    0.2890    1.1417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3374   -1.3308   -0.6031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4502    1.3495    0.7644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6597   -0.6855   -0.1731 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6180   -0.5156    1.5135 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6426   -0.3998   -0.8368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5631    0.8372   -0.1583 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0666    1.3964   -0.1506 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2608   -1.7724   -1.6691 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7603   -2.0150    1.7623 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9181    0.3111   -0.3901 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7811    1.9391   -1.5296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8212   -0.3244    1.9572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5951    0.8246    1.5961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3142   -1.2626   -1.6976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3512   -2.3889   -0.3177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8977    1.7416    1.6864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9586    2.2030    0.2811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4616   -1.0042   -0.8493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9362   -1.0417    0.8276 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5304   -0.0235    1.8717 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8652   -0.1546    2.2121 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.4728   -0.8431 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4670   -0.1283   -1.8847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5224    1.2734    0.1430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3708    1.1910   -1.1794 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0592   -2.4900   -1.4539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6009   -2.4005   -1.9012 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5177   -1.2236   -2.5807 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9704   -2.1951    2.8221 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8436   -2.5574    1.5140 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5867   -2.4440    1.1892 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2783   -0.0675    0.5703 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7766    1.3926   -0.3107 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7133    0.1344   -1.1224 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0526    1.3273   -2.0634 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7075    2.0105   -2.1034 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3590    2.9448   -1.4359 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  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
  2 12  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4 13  1  0  0  0  0
  5  7  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6  8  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7 11  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 11  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 14  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 15  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 16  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
606202

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
4
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.57
12 0.45
13 0.14
16 0.06
2 0.2
3 -0.28
4 -0.28
5 0.14
6 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 13 hydrophobe
1 14 hydrophobe
1 15 hydrophobe
4 2 4 9 10 hydrophobe
6 3 5 6 7 8 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
2

> <PUBCHEM_CONFORMER_ID>
00093FFA00000001

> <PUBCHEM_MMFF94_ENERGY>
43.5623

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.524

> <PUBCHEM_SHAPE_FINGERPRINT>
10980938 120 17967249767419436010
11086676 242 18044374933108672409
12423570 1 14321320178186060940
12491281 212 17987258714698031184
12932764 1 18259697913488920679
13132413 78 18187085001259051676
13380536 243 18201718448815460198
13538477 17 18267854150625788159
14251745 187 17632020728099466734
14993402 34 18343868818270973684
15775835 57 18187647977251042013
15881359 60 17836898154120043821
16945 1 18200861912241252399
18186145 218 18188200009730055807
201361 129 17967535640505837762
20233049 118 18341896272746412076
20559304 39 18409441479885815275
20645476 183 18335416894206467967
21524375 3 18049446142702872756
23402539 116 17489867133123702493
23419403 2 15899168558483854565
23493267 7 18413112762212191507
23526113 38 16009570413744577927
23557571 272 16486970709457347301
23559900 14 17132120148055671350
2748010 2 17915457409874548473
298252 57 18271536398113953910
5084963 1 18263086680933943133
528886 8 18131075904867987070
568465 68 16516269395238549488
57812782 119 16128654132797255767
63268167 104 18260263014904452825
7364860 26 17916302925478863312
74978 22 18410289242042420251
9981440 41 17187842563743420096

> <PUBCHEM_SHAPE_MULTIPOLES>
323.4
5.28
2.06
1.53
1.83
0.34
-0.09
0.19
0.15
-0.4
0.02
-0.58
-0.41
-0.8

> <PUBCHEM_SHAPE_SELFOVERLAP>
639.473

> <PUBCHEM_SHAPE_VOLUME>
193.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
