NMPC 1320-n-Octadecane (Octadecane) (11635)
  -OEChem-12162306363D

 56 55  0     0  0  0  0  0  0999 V2000
   -0.6460    0.4630    0.2347 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6192   -0.3977    0.2260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9041   -0.4075    0.2624 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    0.4161    0.1170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2056    0.3996    0.2488 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2085   -0.3977    0.0235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4995   -0.4208    0.1947 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4698    0.4681   -0.0292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7989    0.3882    0.1226 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7623   -0.3481   -0.1349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0503   -0.4860    0.0187 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0633    0.4607   -0.1043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3423    0.3241   -0.1345 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3572   -0.3581   -0.1554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6325   -0.4948   -0.2246 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6551    0.4471   -0.0627 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8773    0.3513   -0.4392 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9087   -0.4074   -0.1638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6347    1.1267    1.1073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6627    1.1003   -0.6574 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6542   -1.0057    1.1383 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5738   -1.0973   -0.6181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8891   -1.0440    1.1556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8965   -1.0796   -0.6047 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8469    1.0647   -0.7660 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9769    1.0836    0.9856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2338    1.0412    1.1385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1893    1.0739   -0.6170 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2696   -1.0702    0.8879 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1672   -1.0331   -0.8695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5372   -1.0735    1.0759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4514   -1.0838   -0.6785 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4077    1.1513   -0.8849 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5137    1.0922    0.8718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8743    1.0287    1.0096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7527    1.0554   -0.7468 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7353   -0.9362   -1.0608 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7870   -1.0719    0.6898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9516   -1.1612   -0.8401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1249   -1.1181    0.9120 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0590    1.1664   -0.9443 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0731    1.0686    0.8092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4263    1.0171    0.7124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2585    0.9462   -1.0348 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3409   -1.0903    0.6618 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3646   -0.9369   -1.0876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5468   -1.2119   -1.0496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7524   -1.0810    0.6941 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6728    0.9959    0.8863 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6723    1.1964   -0.8630 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0148    1.0585    0.3848 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8070    0.9200   -1.3717 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7656   -0.2857   -0.4942 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9421   -0.9399   -1.1195 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8031    0.2191   -0.0909 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9429   -1.1466    0.6428 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 19  1  0  0  0  0
  1 20  1  0  0  0  0
  2  4  1  0  0  0  0
  2 21  1  0  0  0  0
  2 22  1  0  0  0  0
  3  5  1  0  0  0  0
  3 23  1  0  0  0  0
  3 24  1  0  0  0  0
  4  6  1  0  0  0  0
  4 25  1  0  0  0  0
  4 26  1  0  0  0  0
  5  7  1  0  0  0  0
  5 27  1  0  0  0  0
  5 28  1  0  0  0  0
  6  8  1  0  0  0  0
  6 29  1  0  0  0  0
  6 30  1  0  0  0  0
  7  9  1  0  0  0  0
  7 31  1  0  0  0  0
  7 32  1  0  0  0  0
  8 10  1  0  0  0  0
  8 33  1  0  0  0  0
  8 34  1  0  0  0  0
  9 11  1  0  0  0  0
  9 35  1  0  0  0  0
  9 36  1  0  0  0  0
 10 12  1  0  0  0  0
 10 37  1  0  0  0  0
 10 38  1  0  0  0  0
 11 13  1  0  0  0  0
 11 39  1  0  0  0  0
 11 40  1  0  0  0  0
 12 14  1  0  0  0  0
 12 41  1  0  0  0  0
 12 42  1  0  0  0  0
 13 15  1  0  0  0  0
 13 43  1  0  0  0  0
 13 44  1  0  0  0  0
 14 16  1  0  0  0  0
 14 45  1  0  0  0  0
 14 46  1  0  0  0  0
 15 17  1  0  0  0  0
 15 47  1  0  0  0  0
 15 48  1  0  0  0  0
 16 18  1  0  0  0  0
 16 49  1  0  0  0  0
 16 50  1  0  0  0  0
 17 51  1  0  0  0  0
 17 52  1  0  0  0  0
 17 53  1  0  0  0  0
 18 54  1  0  0  0  0
 18 55  1  0  0  0  0
 18 56  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11635

> <PUBCHEM_CONFORMER_RMSD>
1.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
11
31
49
6
17
38
9
22
47
25
26
5
33
14
24
27
21
30
41
18
10
23
44
48
16
28
34
32
3
37
4
46
2
7
39
45
12
8
43
19
15
35
29
40
36
20
42
13

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
0

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
15

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 17 hydrophobe
1 18 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
00002D7300000001

> <PUBCHEM_MMFF94_ENERGY>
-3.2779

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.149

> <PUBCHEM_SHAPE_FINGERPRINT>
12498461 61 12823003263220980893
14123256 10 18411138034616506723
14251764 46 18411136939405121006
14251920 1 18410855455833194499
14344974 52 18338796818207956097
15510794 2 18341899592777497286
155225 1 15502375629725980052
21362267 2 17604703499258129508
232437 2 17917992780334821295
23521765 1 18341895194640646160
23581129 1 18409449184756236295
246663 6 15339121247583687323
33684 2 18410855460128161794
59521270 166 17917992747267611781
67123 10 18411138043206434820
8209 1 18410575088958046216

> <PUBCHEM_SHAPE_MULTIPOLES>
370.43
44.95
0.79
0.65
0.96
0
0
-0.69
-6.4
0
0
-0.14
0
0.1

> <PUBCHEM_SHAPE_SELFOVERLAP>
656.034

> <PUBCHEM_SHAPE_VOLUME>
241.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
