NMPC 1323-nonacosane (12409)
 OpenBabel01112406373D

 89 88  0  0  0  0  0  0  0  0999 V2000
    1.4434    0.3283   -0.1001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9572   -0.4824   -1.3042 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2324   -0.3243    1.2649 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3652   -1.9566   -1.3347 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4606    0.6113    2.4421 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6279   -2.8890   -0.3726 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5181    1.8117    2.4722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9007   -2.8163   -0.4735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9683    1.4344    2.4830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4262   -3.5100   -1.7271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3798    0.5902    3.6950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0783   -5.0035   -1.7601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0026    1.2284    5.0361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5761   -5.7568   -0.5188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5657    2.6429    5.2097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1033   -5.7583   -0.4064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0959    2.6778    5.2436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7807   -6.4278   -1.6055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6856    1.9361    6.4464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3168   -7.8716   -1.8237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2261    2.5024    7.7932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6789   -8.7972   -0.6600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6349    3.9629    8.0109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1885   -8.9574   -0.4609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1518    4.1798    8.0465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9230   -9.4894   -1.6949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8728    3.3792    9.1326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4242  -10.8594   -2.1224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3900    3.7253   10.5345 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9289    1.2929   -0.1498 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5117    0.5404   -0.2207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1280   -0.3736   -1.4019 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3633    0.0005   -2.2023 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2256   -0.7473    1.3336 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9494   -1.1447    1.3780 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2062   -2.3251   -2.3584 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4459   -2.0388   -1.1524 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3612    0.0328    3.3738 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4958    0.9699    2.4252 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9864   -3.9072   -0.5462 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9115   -2.7129    0.6629 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7649    2.4218    3.3446 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7122    2.4622    1.6125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3374   -3.2652    0.4249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2600   -1.7835   -0.4465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5623    2.3547    2.4520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2358    0.8973    1.5662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5127   -3.3738   -1.7792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0252   -3.0242   -2.6242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4609    0.4135    3.6524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9232   -0.4045    3.6338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4881   -5.4440   -2.6692 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0040   -5.1472   -1.8547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3365    0.5755    5.8501 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0880    1.2667    5.1372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1899   -6.7803   -0.5439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1492   -5.3349    0.3964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1478    3.0829    6.1205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2165    3.2978    4.4047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3946   -6.2583    0.5234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4817   -4.7340   -0.3087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4279    3.7221    5.2429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5075    2.2494    4.3230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8671   -6.3851   -1.4735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5878   -5.8511   -2.5158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7775    1.9611    6.3776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4221    0.8725    6.4007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7423   -8.2434   -2.7599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2347   -7.9139   -1.9907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6220    1.8728    8.5965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1379    2.4210    7.8878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2164   -9.7757   -0.8282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2365   -8.4301    0.2732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1854    4.3213    8.9431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2051    4.5984    7.2278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3620   -9.6367    0.3820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6325   -7.9998   -0.1705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3491    5.2482    8.1937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5866    3.9279    7.0719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9927   -9.5541   -1.4703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8323   -8.7878   -2.5323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9468    3.5840    9.0655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7571    2.3031    8.9603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5228  -11.5813   -1.3075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0003  -11.2236   -2.9753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3718  -10.8324   -2.4321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5113    4.7947   10.7296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9666    3.1704   11.2795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3364    3.4663   10.6748 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 30  1  0  0  0  0
  1 31  1  0  0  0  0
  2  4  1  0  0  0  0
  2 32  1  0  0  0  0
  2 33  1  0  0  0  0
  3  5  1  0  0  0  0
  3 34  1  0  0  0  0
  3 35  1  0  0  0  0
  4  6  1  0  0  0  0
  4 36  1  0  0  0  0
  4 37  1  0  0  0  0
  5  7  1  0  0  0  0
  5 38  1  0  0  0  0
  5 39  1  0  0  0  0
  6  8  1  0  0  0  0
  6 40  1  0  0  0  0
  6 41  1  0  0  0  0
  7  9  1  0  0  0  0
  7 42  1  0  0  0  0
  7 43  1  0  0  0  0
  8 10  1  0  0  0  0
  8 44  1  0  0  0  0
  8 45  1  0  0  0  0
  9 11  1  0  0  0  0
  9 46  1  0  0  0  0
  9 47  1  0  0  0  0
 10 12  1  0  0  0  0
 10 48  1  0  0  0  0
 10 49  1  0  0  0  0
 11 13  1  0  0  0  0
 11 50  1  0  0  0  0
 11 51  1  0  0  0  0
 12 14  1  0  0  0  0
 12 52  1  0  0  0  0
 12 53  1  0  0  0  0
 13 15  1  0  0  0  0
 13 54  1  0  0  0  0
 13 55  1  0  0  0  0
 14 16  1  0  0  0  0
 14 56  1  0  0  0  0
 14 57  1  0  0  0  0
 15 17  1  0  0  0  0
 15 58  1  0  0  0  0
 15 59  1  0  0  0  0
 16 18  1  0  0  0  0
 16 60  1  0  0  0  0
 16 61  1  0  0  0  0
 17 19  1  0  0  0  0
 17 62  1  0  0  0  0
 17 63  1  0  0  0  0
 18 20  1  0  0  0  0
 18 64  1  0  0  0  0
 18 65  1  0  0  0  0
 19 21  1  0  0  0  0
 19 66  1  0  0  0  0
 19 67  1  0  0  0  0
 20 22  1  0  0  0  0
 20 68  1  0  0  0  0
 20 69  1  0  0  0  0
 21 23  1  0  0  0  0
 21 70  1  0  0  0  0
 21 71  1  0  0  0  0
 22 24  1  0  0  0  0
 22 72  1  0  0  0  0
 22 73  1  0  0  0  0
 23 25  1  0  0  0  0
 23 74  1  0  0  0  0
 23 75  1  0  0  0  0
 24 26  1  0  0  0  0
 24 76  1  0  0  0  0
 24 77  1  0  0  0  0
 25 27  1  0  0  0  0
 25 78  1  0  0  0  0
 25 79  1  0  0  0  0
 26 28  1  0  0  0  0
 26 80  1  0  0  0  0
 26 81  1  0  0  0  0
 27 29  1  0  0  0  0
 27 82  1  0  0  0  0
 27 83  1  0  0  0  0
 28 84  1  0  0  0  0
 28 85  1  0  0  0  0
 28 86  1  0  0  0  0
 29 87  1  0  0  0  0
 29 88  1  0  0  0  0
 29 89  1  0  0  0  0
M  END
>  <MOL Chiral Flag>
0

>  <PUBCHEM_COMPOUND_CID>
12409

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
231

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
0

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
26

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGAAAAAAACACAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAEAgIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
nonacosane

>  <PUBCHEM_IUPAC_CAS_NAME>
nonacosane

>  <PUBCHEM_IUPAC_NAME_MARKUP>
nonacosane

>  <PUBCHEM_IUPAC_NAME>
nonacosane

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
nonacosane

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
nonacosane

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C29H60/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-29H2,1-2H3

>  <PUBCHEM_IUPAC_INCHIKEY>
IGGUPRCHHJZPBS-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
15.3

>  <PUBCHEM_EXACT_MASS>
408.469501914

>  <PUBCHEM_MOLECULAR_FORMULA>
C29H60

>  <PUBCHEM_MOLECULAR_WEIGHT>
408.8

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCCCCCCCCCCCCCCCCCCCCCC

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCCCCCCCCCCCCCCCCCCCCCCC

>  <PUBCHEM_CACTVS_TPSA>
0

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
408.469501914

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
29

>  <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

$$$$
