NMPC 921-Cyclohexane,1,1'-(1,4-butanediyl) bis (22546)
  -OEChem-12012313013D

 46 47  0     0  0  0  0  0  0999 V2000
   -3.1818   -0.1229    0.4481 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1793    0.1222    0.4392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7895   -0.7510    0.4521 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7871    0.7507    0.4332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3966    0.7110   -0.8222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2640   -1.2026    0.5823 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4034   -0.7106   -0.8303 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2606    1.2016    0.5826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7007    0.3180    0.4397 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6915   -0.3150    0.4115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8016    1.3066   -0.8747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6677   -0.6040    0.5272 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8089   -1.3064   -0.8728 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6646    0.6027    0.5376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8744    0.2313   -0.7324 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8807   -0.2315   -0.7212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2646    0.5455    1.3166 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2553   -0.5470    1.3076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6721   -1.4126   -0.4154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6712   -1.3762    1.3460 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6750    1.4151   -0.4328 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6648    1.3735    1.3283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2307    0.0916   -1.7128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6956    1.5490   -0.8756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1393   -1.7426    1.5285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1557   -1.9417   -0.2220 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2447   -0.0902   -1.7214 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6997   -1.5463   -0.8886 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1289    1.7406    1.5284 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1587    1.9414   -0.2217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8000    0.9586    1.3243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7815    0.9605   -0.4417 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7568   -0.9268   -0.4934 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8100   -0.9849    1.2716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9404    1.8414   -1.8211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9160    2.0445   -0.0711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8317    0.0230    1.4122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4122   -1.4074    0.5628 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9546   -1.8404   -1.8186 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9169   -2.0451   -0.0689 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8217   -0.0252    1.4233 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4090    1.4058    0.5797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8648    0.6992   -0.7064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8531   -0.4238   -1.6121 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8708   -0.6997   -0.6882 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8662    0.4244   -1.6004 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  1 17  1  0  0  0  0
  2  4  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  2 18  1  0  0  0  0
  3  9  1  0  0  0  0
  3 19  1  0  0  0  0
  3 20  1  0  0  0  0
  4 10  1  0  0  0  0
  4 21  1  0  0  0  0
  4 22  1  0  0  0  0
  5 11  1  0  0  0  0
  5 23  1  0  0  0  0
  5 24  1  0  0  0  0
  6 12  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7 13  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8 14  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 10  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 15  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 15  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 16  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 16  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 15 44  1  0  0  0  0
 16 45  1  0  0  0  0
 16 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
22546

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
10
30
6
2
11
31
17
13
19
25
18
28
27
7
24
3
33
32
14
8
9
5
15
26
35
12
23
36
4
16
20
34
22
29
21

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
0

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
4 3 4 9 10 hydrophobe
6 1 5 6 11 12 15 rings
6 2 7 8 13 14 16 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>
1

> <PUBCHEM_CONFORMER_ID>
0000581200000001

> <PUBCHEM_MMFF94_ENERGY>
8.9736

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10354089 29 13118003292949716550
10447042 23 17632577132992168878
10680689 15 18114186354335957539
10912923 1 15339121255503897586
11287383 113 18410575114970534216
12091667 2 17821730550497948467
12516196 113 16917347043442264864
12596602 18 12901552329851744637
12616971 3 15913328017750303401
12916748 109 18186240627884201961
13533116 47 16630531704965779758
13631057 29 14635447064640493377
13668630 136 17060340725299557559
13760787 5 17132115753349390872
1420 363 18342742922427028595
14251718 22 18187086165089420731
14251752 14 17968093084532972058
14573314 32 18408323259095453372
15183329 4 18410292462935381793
15242439 84 18409730664027920931
15778101 99 18261673667634471629
16079462 125 18340194272018086880
17834072 33 15769774662994160178
17834072 8 18410292501584805927
17834076 25 16515402971369622800
17844677 252 18335707147616361577
18222031 100 14333411159917440400
19489759 90 17822009813640302529
200 152 17131834248334231073
20281389 69 16370719327092350956
20645477 56 18113052736298907211
20645477 70 18060425681767110190
21623969 137 17704080611371301279
220451 1 17313103042598855915
22061861 79 18273217473735155222
221357 26 18272366460235935945
2215653 11 18343018886997745199
22224240 67 16056592150405603574
22646028 1 15770057228634062081
2297311 6 18259990375229390365
23402539 116 17530961406145034383
23557571 272 18186809045525962341
23559900 14 18271520995870568417
239999 70 18412829088655037950
29717793 49 16630533921110706660
300161 21 17561356309994253450
3004659 81 17749668485842677498
3014965 18 18339640036680052358
34797466 226 18187377553040503116
351380 3 15769774649850756396
3545911 37 18259703393909271579
42788 4 18187081767069296529
5283173 99 18339078181489812337
542803 24 15791730802020137131
59755656 215 18334294245036012882
90127 26 17967540098471310440

> <PUBCHEM_SHAPE_MULTIPOLES>
329.27
17.27
1.21
1.01
0.05
0
0.13
0.02
2.63
0
0.08
0
0
1.74

> <PUBCHEM_SHAPE_SELFOVERLAP>
642.112

> <PUBCHEM_SHAPE_VOLUME>
193.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
