NMPC 916-Cyclohexadecane (67526)
  -OEChem-12012312573D

 48 48  0     0  0  0  0  0  0999 V2000
   -3.2025   -0.7483    0.6421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1755   -2.0745   -0.1325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6708    0.4492   -0.1524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8301   -2.4469   -0.7674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5772    1.7014    0.7221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6770   -2.5548    0.2357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0805    2.9413   -0.0293 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6767   -2.3860   -0.4579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7298    2.8092   -0.7442 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8302   -2.4497    0.5469 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4179    2.3628    0.1668 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1658   -1.9594   -0.0245 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7583    2.3892   -0.5776 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2012   -0.4807   -0.4393 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9481    1.9597    0.2906 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9451    0.4876    0.7207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6347   -0.8574    1.5732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2374   -0.5461    0.9458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9282   -2.0291   -0.9294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4887   -2.8794    0.5436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3233    0.6391   -1.0125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6754    0.2214   -0.5420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5915   -1.7205   -1.5527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9383   -3.4100   -1.2821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9200    1.5052    1.5776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5668    1.9251    1.1397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7256   -3.5226    0.7484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7566   -1.7827    1.0067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0208    3.7726    0.6843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8346    3.2294   -0.7725 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6729   -1.4206   -0.9735 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8102   -3.1599   -1.2229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4840    3.7849   -1.1824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8226    2.1126   -1.5858 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9511   -3.4903    0.8734 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5832   -1.8798    1.4491 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2181    1.3512    0.5320 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4723    3.0221    1.0412 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4269   -2.5727   -0.8958 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9488   -2.1342    0.7238 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9457    3.4136   -0.9237 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6986    1.7672   -1.4771 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4892   -0.3090   -1.2510 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1929   -0.2693   -0.8593 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9707    2.5863    1.1909 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8761    2.1697   -0.2555 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7355    0.3471    1.4688 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0024    0.2571    1.2233 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 17  1  0  0  0  0
  1 18  1  0  0  0  0
  2  4  1  0  0  0  0
  2 19  1  0  0  0  0
  2 20  1  0  0  0  0
  3  5  1  0  0  0  0
  3 21  1  0  0  0  0
  3 22  1  0  0  0  0
  4  6  1  0  0  0  0
  4 23  1  0  0  0  0
  4 24  1  0  0  0  0
  5  7  1  0  0  0  0
  5 25  1  0  0  0  0
  5 26  1  0  0  0  0
  6  8  1  0  0  0  0
  6 27  1  0  0  0  0
  6 28  1  0  0  0  0
  7  9  1  0  0  0  0
  7 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 10  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  9 11  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
 10 12  1  0  0  0  0
 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
 11 13  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 12 14  1  0  0  0  0
 12 39  1  0  0  0  0
 12 40  1  0  0  0  0
 13 15  1  0  0  0  0
 13 41  1  0  0  0  0
 13 42  1  0  0  0  0
 14 16  1  0  0  0  0
 14 43  1  0  0  0  0
 14 44  1  0  0  0  0
 15 16  1  0  0  0  0
 15 45  1  0  0  0  0
 15 46  1  0  0  0  0
 16 47  1  0  0  0  0
 16 48  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
67526

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
25
13
26
22
8
18
11
19
27
23
10
16
3
12
14
24
20
9
15
2
4
21
17
28
7
5
6

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
0

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
0

> <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>
000107C600000001

> <PUBCHEM_MMFF94_ENERGY>
6.0614

> <PUBCHEM_FEATURE_SELFOVERLAP>
0

> <PUBCHEM_SHAPE_FINGERPRINT>
10616163 171 18410296925443663128
10708813 3 18341343239877479369
10967382 1 18050287264818504055
12038231 1 18410293609712774522
12539773 59 17559127690193138595
12553582 1 18049726522710738765
13122387 1 18410573993778328492
1420 336 18410013221389254586
14251705 54 18336830887133133217
14251745 187 18411974733106247392
14251757 17 17827598631376268231
14251757 5 17619651089439413622
14916288 52 18267023860348131092
19930381 70 17473542928936820155
20621476 7 18339093626624004579
20905425 154 18342746251079450246
21141583 151 17478334132543414502
22113638 7 17691678309040381518
238 59 17107875679749257725
3014063 31 18410851066772289615
5282274 181 18124613997732854721
58250162 1 17547008988821978240
59345606 82 18050566231613363675

> <PUBCHEM_SHAPE_MULTIPOLES>
329.27
6.08
4.88
0.86
0.67
0.66
0
-0.88
0.62
-0.65
-0.5
-0.04
0.03
-0.25

> <PUBCHEM_SHAPE_SELFOVERLAP>
607.318

> <PUBCHEM_SHAPE_VOLUME>
205.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
