NMPC 1500-Sterol (1107)
 OpenBabel01112406563D

 46 49  0  0  1  0  0  0  0  0999 V2000
    2.0941   -0.1558    1.3144 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0027   -1.7205   -1.1387 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6610   -2.4452   -0.7973 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6876   -2.0859   -2.4777 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4419   -1.4775   -0.7167 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4773   -3.5097   -3.0200 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6960   -0.2485    0.2072 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3792   -3.6564   -1.7102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8950   -0.1855   -1.0524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6462   -4.3939   -2.1116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1522    0.2421    0.1954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2184   -1.9207   -2.4054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8675   -4.0787   -3.3176 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8996   -2.1752   -0.3943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7452   -2.8501   -3.4834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2616   -0.4192    1.6777 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1452   -2.3812    1.0955 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1123   -1.0500    1.8336 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6901   -2.0298   -0.3368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7922   -2.8563    0.2160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3194   -1.4017   -3.2565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3256   -1.0825   -1.7367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9452   -3.4179   -3.9787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0783    0.5613   -0.2087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7249   -4.3651   -1.1949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8484   -3.3297   -2.6164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3836    0.2178   -1.9357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8983    0.2578   -1.0417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2015   -4.6816   -1.2139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3860   -5.3192   -2.6381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7016   -0.1335    1.0683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1652    1.3361    0.2791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6026   -2.2477   -1.4291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5351   -0.8860   -2.5600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2322   -4.6879   -2.4821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8704   -4.7050   -4.2153 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0000   -3.1342   -0.9079 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7105   -1.5562   -0.8004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8072   -3.0789   -3.3544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6042   -2.4036   -4.4744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9921   -1.0369    2.2142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2633    0.5705    2.1546 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3951   -3.0648    1.5156 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1256   -2.8532    1.2307 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3340   -1.1993    2.8956 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9030   -0.6655    1.1377 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  1 46  1  0  0  0  0
  2  3  1  1  0  0  0
  2  9  1  0  0  0  0
  2 19  1  0  0  0  0
  3  5  1  6  0  0  0
  3  8  1  0  0  0  0
  3 20  1  0  0  0  0
  4  2  1  1  0  0  0
  4 12  1  0  0  0  0
  4 21  1  0  0  0  0
  5  7  1  1  0  0  0
  5 14  1  0  0  0  0
  5 22  1  0  0  0  0
  6  4  1  1  0  0  0
  6 10  1  0  0  0  0
  6 13  1  0  0  0  0
  6 23  1  0  0  0  0
  7 11  1  0  0  0  0
  7 16  1  0  0  0  0
  7 24  1  6  0  0  0
  8 10  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 11  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 15  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 15  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 17  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 18  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 17 18  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 18 45  1  1  0  0  0
M  END
>  <MOL Chiral Flag>
1

>  <PUBCHEM_COMPOUND_CID>
1107

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
313

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4IAAAAAAAAAAAAAAAAAAAAYAAAAAwYMAAAAAAAGDAAAAAGgAACAAADRSggAIAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAEAIAAAAAQAAEAAAAAAGAwPAOgAAAAAAAAADAAAYAACAAAAAACAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17-hexadecahydro-1H-cyclopenta[a]phenanthren-3-ol

>  <PUBCHEM_IUPAC_CAS_NAME>
2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17-hexadecahydro-1H-cyclopenta[a]phenanthren-3-ol

>  <PUBCHEM_IUPAC_NAME_MARKUP>
2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17-hexadecahydro-1<I>H</I>-cyclopenta[a]phenanthren-3-ol

>  <PUBCHEM_IUPAC_NAME>
2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17-hexadecahydro-1H-cyclopenta[a]phenanthren-3-ol

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17-hexadecahydro-1H-cyclopenta[a]phenanthren-3-ol

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17-hexadecahydro-1H-cyclopenta[a]phenanthren-3-ol

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H28O/c18-13-6-9-15-12(10-13)5-8-16-14-3-1-2-11(14)4-7-17(15)16/h11-18H,1-10H2

>  <PUBCHEM_IUPAC_INCHIKEY>
FPXSXMFOYWRHDX-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
5.1

>  <PUBCHEM_EXACT_MASS>
248.214015512

>  <PUBCHEM_MOLECULAR_FORMULA>
C17H28O

>  <PUBCHEM_MOLECULAR_WEIGHT>
248.4

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1CC2CCC3C4CCC(CC4CCC3C2C1)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1CC2CCC3C4CCC(CC4CCC3C2C1)O

>  <PUBCHEM_CACTVS_TPSA>
20.2

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
248.214015512

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
18

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
7

>  <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

>  <PUBCHEM_BONDANNOTATIONS>
18  1  3
2  9  3
3  8  3
4  12  3
5  14  3
6  13  3
7  11  3

$$$$
