NMPC 920-Cyclohexane, butyl- (15506)
  -OEChem-12012313013D

 30 30  0     0  0  0  0  0  0999 V2000
    0.4164   -0.3404   -0.2526 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7575    1.0475    0.3070 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5041   -1.3593    0.1131 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1420    1.5108   -0.1401 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875   -0.8919   -0.3336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9489   -0.8045    0.2514 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2192    0.4914    0.2172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0427    0.1398   -0.2134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4076   -0.3502    0.2676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5276    0.5569   -0.2166 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3787   -0.2697   -1.3487 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7157    1.0330    1.4035 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0444    1.8037   -0.0342 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2828   -2.3270   -0.3527 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5123   -1.5234    1.1983 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3775    2.4737    0.3270 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1400    1.6741   -1.2250 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9281   -0.8680   -1.4295 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6443   -1.6118   -0.0018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9476   -0.8691    1.3468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1526   -1.8145   -0.1263 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1865    0.8233   -0.1767 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3205    0.4350    1.3081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8990    1.1485    0.1848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0394    0.2123   -1.3077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4260   -0.3914    1.3630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5903   -1.3674   -0.0985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5582    0.5932   -1.3102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3962    1.5771    0.1578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4947    0.1871    0.1380 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  6  1  0  0  0  0
  1 11  1  0  0  0  0
  2  4  1  0  0  0  0
  2 12  1  0  0  0  0
  2 13  1  0  0  0  0
  3  5  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  4  7  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  8  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8  9  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 10  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
15506

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
0

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <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>
00003C9200000001

> <PUBCHEM_MMFF94_ENERGY>
2.1617

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18060140920501906583
10608611 8 18335419105887596613
11062470 55 17561082505607535427
11471102 20 18411416202478994548
12346645 6 18201720639338653310
12932764 1 17458051673521322779
13922767 16 18411696586549907769
14251717 144 18341610408413241311
14325111 11 18410575123702925939
14897335 6 18342734169415684495
14993402 34 17561367291945976732
15775835 57 18200876282906373941
18186145 218 18409733932909567615
190213 19 17847063285453727763
20201158 50 18408606950291301299
20606313 2 18412262843675684620
20645477 70 18341611469486727295
20871998 22 18055637209822987198
23402655 69 18343016679775003773

> <PUBCHEM_SHAPE_MULTIPOLES>
205.8
6.96
1.36
0.67
7.06
0.11
0
0.93
0.28
-0.91
-0.01
0
0
0.19

> <PUBCHEM_SHAPE_SELFOVERLAP>
386.884

> <PUBCHEM_SHAPE_VOLUME>
127.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
