NMPC 166-Norbornane, 2-isobutyl (565405)
  -OEChem-10102317033D

 31 32  0     1  0  0  0  0  0999 V2000
    0.4684    0.4836    0.7460 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2963   -0.5642    0.0243 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1044   -0.7855    0.0716 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7521   -0.0762    1.3670 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1613   -1.4788   -0.4737 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0457    1.4666   -0.2867 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2875    0.7295   -0.8083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1706   -0.5488   -0.9859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4651    0.0712   -0.4294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0874   -0.7784    0.6796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1839    1.4811    0.0954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1376    0.9305    1.5278 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2704   -1.0557    0.0582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5085   -1.4445    0.8508 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5734   -0.8868    2.0815 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3793    0.6912    1.8333 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1639   -1.5841   -1.5636 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2571   -2.4797   -0.0367 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3488    2.3984    0.2057 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3887    1.7353   -1.1129 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2306    0.5343   -1.8840 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1871    1.3248   -0.6159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7913    0.0596   -1.8142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4275   -1.5176   -1.4356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1804    0.1420   -1.2584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4875   -0.7807    1.5950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2188   -1.8142    0.3500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0761   -0.3865    0.9430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8842    1.5268    1.1406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1411    2.0226    0.0888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5379    2.0712   -0.5519 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  6  1  0  0  0  0
  1 12  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  7  1  0  0  0  0
  2 13  1  0  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  3 14  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6  7  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8  9  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 25  1  0  0  0  0
 10 26  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
 11 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
565405

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
4
3
6
5
7
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
0

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
3 9 10 11 hydrophobe
7 1 2 3 4 5 6 7 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

> <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>
0008A09D00000002

> <PUBCHEM_MMFF94_ENERGY>
40.1084

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18336262431448330827
12423570 1 12545263236344296690
12897270 3 18409731793878743261
12932764 1 17560797736454218799
15775835 57 17703789236642094259
16945 1 18272081721036042294
17844478 74 18339372932621183571
19973954 147 18409169883376037741
20511035 2 17913481338218364229
20653085 51 17899716827408296124
20653091 64 17894625955037082824
21040471 1 18272359919148021294
230 275 18130495409714666232
23235685 24 18411980299215025156
23552423 10 18337392621632064615
2748010 2 18126843798465333687
29004967 10 18410007706698751770
3248919 1 18334568023731561247
5084963 1 18201721756014208843
528886 8 18411140255446901758
8030462 33 18201712929946054013

> <PUBCHEM_SHAPE_MULTIPOLES>
226.37
4.07
1.45
1.07
2.2
0.22
-0.14
-0.03
-0.21
0.02
0.14
-0.21
-0.04
-0.02

> <PUBCHEM_SHAPE_SELFOVERLAP>
464.433

> <PUBCHEM_SHAPE_VOLUME>
131

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
