NMPC 1096-Heptacosane (11636)
 OpenBabel01112405423D

 83 82  0  0  0  0  0  0  0  0999 V2000
    1.3584    0.3175    0.0857 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8743    0.2408   -1.3649 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1425   -0.9387    0.9307 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2935   -1.0057   -2.1589 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3871   -0.7275    2.4226 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5750   -2.3125   -1.8118 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4428    0.2875    3.0616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9538   -2.2241   -1.8538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0452   -0.0417    2.8914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4976   -2.1743   -3.2825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4577   -1.3827    3.5068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1398   -3.4258   -4.0952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0743   -1.5254    4.9833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6180   -4.7284   -3.4439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6296   -0.4066    5.8717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1445   -4.8172   -3.3344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1591   -0.3803    5.9332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8443   -4.7454   -4.6944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7658   -1.6437    6.5508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4090   -5.8517   -5.6642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3277   -1.8922    7.9974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7916   -7.2606   -5.1870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7483   -0.7895    8.9760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2976   -7.4678   -5.0130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2610   -0.5611    9.0535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0771   -7.2189   -6.2967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0184   -1.7960    9.5061 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8471    1.1732    0.5319 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4247    0.5604    0.0859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2092    0.3690   -1.3958 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2803    1.1128   -1.8872 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1390   -1.3375    0.7751 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8648   -1.7024    0.6107 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1295   -0.7957   -3.2239 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3777   -1.1568   -2.0489 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2857   -1.6968    2.9246 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4243   -0.4088    2.5828 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9418   -3.0904   -2.4880 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8678   -2.6888   -0.8335 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6944    0.3727    4.1235 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6293    1.2883    2.6514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3711   -3.0843   -1.3227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3238   -1.3607   -1.2944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6363    0.7671    3.3356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3189   -0.0392    1.8292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5848   -2.0478   -3.2452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1114   -1.2873   -3.7985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5427   -1.5078    3.3890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0097   -2.2086    2.9434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5530   -3.3222   -5.1017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0593   -3.4831   -4.2505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4050   -2.5042    5.3464 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0170   -1.5433    5.0817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2258   -5.5781   -4.0108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1831   -4.8480   -2.4444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2084   -0.5091    6.8771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2764    0.5695    5.5212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4129   -5.7465   -2.8208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5257   -4.0129   -2.6957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4756    0.5036    6.4978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5737   -0.2424    4.9281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9277   -4.7710   -4.5422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6513   -3.7741   -5.1647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8571   -1.5770    6.4919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5016   -2.5189    5.9465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8423   -5.6581   -6.6468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3259   -5.8195   -5.8203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7347   -2.8558    8.3281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2408   -2.0131    8.0481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4094   -7.9889   -5.9138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2891   -7.4908   -4.2428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3698   -1.0452    9.9729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2586    0.1544    8.7049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4736   -8.5004   -4.6866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6877   -6.8269   -4.2173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4506    0.2540    9.7650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6486   -0.2183    8.0891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7024   -7.8518   -7.1069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1373   -7.4426   -6.1460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0049   -6.1747   -6.6152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6440   -2.1508   10.4710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0832   -1.5674    9.6149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9311   -2.6098    8.7815 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 28  1  0  0  0  0
  1 29  1  0  0  0  0
  2  4  1  0  0  0  0
  2 30  1  0  0  0  0
  2 31  1  0  0  0  0
  3  5  1  0  0  0  0
  3 32  1  0  0  0  0
  3 33  1  0  0  0  0
  4  6  1  0  0  0  0
  4 34  1  0  0  0  0
  4 35  1  0  0  0  0
  5  7  1  0  0  0  0
  5 36  1  0  0  0  0
  5 37  1  0  0  0  0
  6  8  1  0  0  0  0
  6 38  1  0  0  0  0
  6 39  1  0  0  0  0
  7  9  1  0  0  0  0
  7 40  1  0  0  0  0
  7 41  1  0  0  0  0
  8 10  1  0  0  0  0
  8 42  1  0  0  0  0
  8 43  1  0  0  0  0
  9 11  1  0  0  0  0
  9 44  1  0  0  0  0
  9 45  1  0  0  0  0
 10 12  1  0  0  0  0
 10 46  1  0  0  0  0
 10 47  1  0  0  0  0
 11 13  1  0  0  0  0
 11 48  1  0  0  0  0
 11 49  1  0  0  0  0
 12 14  1  0  0  0  0
 12 50  1  0  0  0  0
 12 51  1  0  0  0  0
 13 15  1  0  0  0  0
 13 52  1  0  0  0  0
 13 53  1  0  0  0  0
 14 16  1  0  0  0  0
 14 54  1  0  0  0  0
 14 55  1  0  0  0  0
 15 17  1  0  0  0  0
 15 56  1  0  0  0  0
 15 57  1  0  0  0  0
 16 18  1  0  0  0  0
 16 58  1  0  0  0  0
 16 59  1  0  0  0  0
 17 19  1  0  0  0  0
 17 60  1  0  0  0  0
 17 61  1  0  0  0  0
 18 20  1  0  0  0  0
 18 62  1  0  0  0  0
 18 63  1  0  0  0  0
 19 21  1  0  0  0  0
 19 64  1  0  0  0  0
 19 65  1  0  0  0  0
 20 22  1  0  0  0  0
 20 66  1  0  0  0  0
 20 67  1  0  0  0  0
 21 23  1  0  0  0  0
 21 68  1  0  0  0  0
 21 69  1  0  0  0  0
 22 24  1  0  0  0  0
 22 70  1  0  0  0  0
 22 71  1  0  0  0  0
 23 25  1  0  0  0  0
 23 72  1  0  0  0  0
 23 73  1  0  0  0  0
 24 26  1  0  0  0  0
 24 74  1  0  0  0  0
 24 75  1  0  0  0  0
 25 27  1  0  0  0  0
 25 76  1  0  0  0  0
 25 77  1  0  0  0  0
 26 78  1  0  0  0  0
 26 79  1  0  0  0  0
 26 80  1  0  0  0  0
 27 81  1  0  0  0  0
 27 82  1  0  0  0  0
 27 83  1  0  0  0  0
M  END
>  <MOL Chiral Flag>
0

>  <PUBCHEM_COMPOUND_CID>
11636

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
208

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
0

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
24

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGAAAAAAACACAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAEAgIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
heptacosane

>  <PUBCHEM_IUPAC_CAS_NAME>
heptacosane

>  <PUBCHEM_IUPAC_NAME_MARKUP>
heptacosane

>  <PUBCHEM_IUPAC_NAME>
heptacosane

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
heptacosane

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
heptacosane

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H56/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-27H2,1-2H3

>  <PUBCHEM_IUPAC_INCHIKEY>
BJQWYEJQWHSSCJ-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
14.2

>  <PUBCHEM_EXACT_MASS>
380.438201786

>  <PUBCHEM_MOLECULAR_FORMULA>
C27H56

>  <PUBCHEM_MOLECULAR_WEIGHT>
380.7

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCCCCCCCCCCCCCCCCCCCC

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCCCCCCCCCCCCCCCCCCCCC

>  <PUBCHEM_CACTVS_TPSA>
0

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
380.438201786

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
27

>  <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_COORDINATE_TYPE>
1
5
255

$$$$
