NP-MRD: Showing NP-Card for Hypsiziprenol-B8 (NP0001835)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2020-10-21 16:46:03 UTC

Updated at

2021-07-15 16:45:24 UTC

NP-MRD ID

NP0001835

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Hypsiziprenol-B8

Provided By

NPAtlas

Description

(6E,10E)-3,7,11,15,19,23,27,31-octamethyldotriaconta-1,6,10,30-tetraene-3,15,19,23,27-pentol belongs to the class of organic compounds known as sesterterpenoids. These are terpenes composed of five consecutive isoprene units. Hypsiziprenol-B8 is found in Hypsizygus marmoreus. Based on a literature review very few articles have been published on (6E,10E)-3,7,11,15,19,23,27,31-octamethyldotriaconta-1,6,10,30-tetraene-3,15,19,23,27-pentol.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI

  Mrv1652307012117063D          

119118  0  0  0  0            999 V2000
   12.6597   -3.2539    2.9302 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6970   -2.3488    2.8845 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9726   -0.9599    2.3679 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.0676    0.0726    2.9603 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2690   -0.6646    2.8812 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1145   -0.9205    0.8895 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9543   -1.3548    0.0772 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7171   -0.5522    0.2426 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1714    0.1240   -0.7609 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8323    0.0641   -2.0888 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9492    0.9112   -0.5373 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7832    0.4920   -1.3940 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6382    1.4159   -1.0418 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1112    2.2268   -1.9310 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6991    2.1901   -3.3029 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9829    3.1672   -1.6959 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8594    2.8576   -2.6262 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2392    1.5289   -2.5393 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5755    1.1724   -1.2181 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0350   -0.2128   -1.4343 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5342    1.0599   -0.1869 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6120    2.2232   -0.7975 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1438    2.1297    0.4258 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1432    1.1148    0.7714 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3568    0.9687   -0.0427 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2331    0.5822   -1.4749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0634    2.2508    0.0005 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3648    0.0524    0.6246 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8420   -1.3037    0.8458 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6854   -2.3474    1.4856 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.9416   -2.7937    0.9227 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8906   -3.2842   -0.5177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0343   -4.1930    1.5650 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2155   -2.2572    1.4019 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.5568   -0.8405    1.3270 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.8730   -0.4420    1.8875 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.1298   -0.9871    1.3551 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.3739   -2.4503    1.4663 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1792   -0.3251    2.0496 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3415   -0.6215   -0.1152 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.3852    0.8398   -0.3179 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.4764    1.4808    0.4364 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7564    1.2034    0.4160 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6557    2.0407    1.3108 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4144    0.1681   -0.4004 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6441   -2.9847    2.5938 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4684   -4.2379    3.2951 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7117   -2.6155    3.2226 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5552    0.5986    3.8386 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1284   -0.3165    3.3708 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9523    0.8856    2.2094 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6377    0.1399    2.4280 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9634   -1.6144    0.6336 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5067    0.0843    0.6220 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2513   -1.4665   -0.9822 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7236   -2.4164    0.4042 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2399   -0.5221    1.2130 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3907    0.7841   -2.8161 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6909   -0.9395   -2.5467 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9205    0.3427   -2.0310 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6493    0.7996    0.5301 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1432    2.0221   -0.6334 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9826    0.4398   -2.4564 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4420   -0.5176   -1.0651 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2321    1.4270   -0.0407 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8151    2.2916   -3.2760 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3562    3.0901   -3.8976 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4918    1.2386   -3.8316 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7074    3.2363   -0.6319 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3711    4.1886   -1.9860 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3157    2.9153   -3.6674 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1076    3.7023   -2.6745 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0128    0.7490   -2.7253 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4854    1.4208   -3.3203 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3946   -0.2560   -2.3665 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5943   -0.7051   -0.5677 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8895   -0.9171   -1.7281 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2236    0.5003    0.5439 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0488    2.6316   -1.6882 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3181    3.1452   -0.6148 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5910    2.1503    1.2998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6937    3.1430    0.5476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5465    1.4722    1.8066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7151    0.1319    1.0682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8160   -0.4347   -1.5723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2738    0.4630   -1.9489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7713    1.3389   -2.1372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9480    2.0529   -0.4459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3012    0.0435   -0.0100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6121    0.5734    1.6015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8913   -1.2944    1.4940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4161   -1.6650   -0.1371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0073   -3.2474    1.7466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8716   -1.9513    2.5522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0523   -3.9749   -0.6037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8334   -3.8881   -0.6485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9313   -2.4751   -1.2482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0142   -3.9088    2.5117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0758   -2.8055    0.8435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4450   -2.5961    2.4715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7865   -0.2499    1.9182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5431   -0.4306    0.2776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9681    0.6841    1.9462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8723   -0.7128    3.0044 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4841   -2.5812    1.7354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3271   -3.0005    0.4830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8665   -2.9695    2.2890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9267   -0.2029    3.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2679   -1.1024   -0.4427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5377   -1.1193   -0.7391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5487    1.0817   -1.4085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3974    1.3392   -0.1052 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1398    2.3184    1.1110 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3925    1.7475    2.3462 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3602    3.1199    1.1642 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7096    1.8610    1.1040 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5110    0.4507   -0.5804 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0058    0.1103   -1.4328 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5138   -0.8197    0.1036 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  1  0  0  0
  3  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  1  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  6  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  1  0  0  0
 31 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  1  0  0  0
 37 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  3  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
  1 46  1  0  0  0  0
  1 47  1  0  0  0  0
  2 48  1  0  0  0  0
  4 49  1  0  0  0  0
  4 50  1  0  0  0  0
  4 51  1  0  0  0  0
  5 52  1  0  0  0  0
  6 53  1  0  0  0  0
  6 54  1  0  0  0  0
  7 55  1  0  0  0  0
  7 56  1  0  0  0  0
  8 57  1  0  0  0  0
 10 58  1  0  0  0  0
 10 59  1  0  0  0  0
 10 60  1  0  0  0  0
 11 61  1  0  0  0  0
 11 62  1  0  0  0  0
 12 63  1  0  0  0  0
 12 64  1  0  0  0  0
 13 65  1  0  0  0  0
 15 66  1  0  0  0  0
 15 67  1  0  0  0  0
 15 68  1  0  0  0  0
 16 69  1  0  0  0  0
 16 70  1  0  0  0  0
 17 71  1  0  0  0  0
 17 72  1  0  0  0  0
 18 73  1  0  0  0  0
 18 74  1  0  0  0  0
 20 75  1  0  0  0  0
 20 76  1  0  0  0  0
 20 77  1  0  0  0  0
 21 78  1  0  0  0  0
 22 79  1  0  0  0  0
 22 80  1  0  0  0  0
 23 81  1  0  0  0  0
 23 82  1  0  0  0  0
 24 83  1  0  0  0  0
 24 84  1  0  0  0  0
 26 85  1  0  0  0  0
 26 86  1  0  0  0  0
 26 87  1  0  0  0  0
 27 88  1  0  0  0  0
 28 89  1  0  0  0  0
 28 90  1  0  0  0  0
 29 91  1  0  0  0  0
 29 92  1  0  0  0  0
 30 93  1  0  0  0  0
 30 94  1  0  0  0  0
 32 95  1  0  0  0  0
 32 96  1  0  0  0  0
 32 97  1  0  0  0  0
 33 98  1  0  0  0  0
 34 99  1  0  0  0  0
 34100  1  0  0  0  0
 35101  1  0  0  0  0
 35102  1  0  0  0  0
 36103  1  0  0  0  0
 36104  1  0  0  0  0
 38105  1  0  0  0  0
 38106  1  0  0  0  0
 38107  1  0  0  0  0
 39108  1  0  0  0  0
 40109  1  0  0  0  0
 40110  1  0  0  0  0
 41111  1  0  0  0  0
 41112  1  0  0  0  0
 42113  1  0  0  0  0
 44114  1  0  0  0  0
 44115  1  0  0  0  0
 44116  1  0  0  0  0
 45117  1  0  0  0  0
 45118  1  0  0  0  0
 45119  1  0  0  0  0
M  END

     RDKit          3D

119118  0  0  0  0  0  0  0  0999 V2000
   12.6597   -3.2539    2.9302 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6970   -2.3488    2.8845 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9726   -0.9599    2.3679 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.0676    0.0726    2.9603 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2690   -0.6646    2.8812 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1145   -0.9205    0.8895 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9543   -1.3548    0.0772 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7171   -0.5522    0.2426 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1714    0.1240   -0.7609 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8323    0.0641   -2.0888 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9492    0.9112   -0.5373 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7832    0.4920   -1.3940 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6382    1.4159   -1.0418 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1112    2.2268   -1.9310 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6991    2.1901   -3.3029 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9829    3.1672   -1.6959 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8594    2.8576   -2.6262 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2392    1.5289   -2.5393 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5755    1.1724   -1.2181 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0350   -0.2128   -1.4343 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5342    1.0599   -0.1869 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6120    2.2232   -0.7975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1438    2.1297    0.4258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1432    1.1148    0.7714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3568    0.9687   -0.0427 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2331    0.5822   -1.4749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0634    2.2508    0.0005 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3648    0.0524    0.6246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8420   -1.3037    0.8458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6854   -2.3474    1.4856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9416   -2.7937    0.9227 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8906   -3.2842   -0.5177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0343   -4.1930    1.5650 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2155   -2.2572    1.4019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5568   -0.8405    1.3270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8730   -0.4420    1.8875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1298   -0.9871    1.3551 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.3739   -2.4503    1.4663 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1792   -0.3251    2.0496 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3415   -0.6215   -0.1152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3852    0.8398   -0.3179 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4764    1.4808    0.4364 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7564    1.2034    0.4160 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6557    2.0407    1.3108 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4144    0.1681   -0.4004 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6441   -2.9847    2.5938 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4684   -4.2379    3.2951 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7117   -2.6155    3.2226 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5552    0.5986    3.8386 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1284   -0.3165    3.3708 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9523    0.8856    2.2094 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6377    0.1399    2.4280 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9634   -1.6144    0.6336 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5067    0.0843    0.6220 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2513   -1.4665   -0.9822 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7236   -2.4164    0.4042 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2399   -0.5221    1.2130 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3907    0.7841   -2.8161 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6909   -0.9395   -2.5467 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9205    0.3427   -2.0310 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6493    0.7996    0.5301 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1432    2.0221   -0.6334 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9826    0.4398   -2.4564 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4420   -0.5176   -1.0651 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2321    1.4270   -0.0407 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8151    2.2916   -3.2760 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3562    3.0901   -3.8976 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4918    1.2386   -3.8316 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7074    3.2363   -0.6319 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3711    4.1886   -1.9860 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3157    2.9153   -3.6674 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1076    3.7023   -2.6745 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0128    0.7490   -2.7253 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4854    1.4208   -3.3203 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3946   -0.2560   -2.3665 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5943   -0.7051   -0.5677 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8895   -0.9171   -1.7281 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2236    0.5003    0.5439 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0488    2.6316   -1.6882 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3181    3.1452   -0.6148 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5910    2.1503    1.2998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6937    3.1430    0.5476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5465    1.4722    1.8066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7151    0.1319    1.0682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8160   -0.4347   -1.5723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2738    0.4630   -1.9489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7713    1.3389   -2.1372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9480    2.0529   -0.4459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3012    0.0435   -0.0100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6121    0.5734    1.6015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8913   -1.2944    1.4940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4161   -1.6650   -0.1371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0073   -3.2474    1.7466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8716   -1.9513    2.5522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0523   -3.9749   -0.6037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8334   -3.8881   -0.6485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9313   -2.4751   -1.2482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0142   -3.9088    2.5117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0758   -2.8055    0.8435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4450   -2.5961    2.4715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7865   -0.2499    1.9182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5431   -0.4306    0.2776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9681    0.6841    1.9462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8723   -0.7128    3.0044 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4841   -2.5812    1.7354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3271   -3.0005    0.4830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8665   -2.9695    2.2890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9267   -0.2029    3.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2679   -1.1024   -0.4427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5377   -1.1193   -0.7391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5487    1.0817   -1.4085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3974    1.3392   -0.1052 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1398    2.3184    1.1110 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3925    1.7475    2.3462 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3602    3.1199    1.1642 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7096    1.8610    1.1040 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5110    0.4507   -0.5804 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0058    0.1103   -1.4328 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5138   -0.8197    0.1036 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  3  5  1  1
  3  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  1
 19 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  6
 25 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 31 33  1  1
 31 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 37 39  1  1
 37 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  3
 43 44  1  0
 43 45  1  0
  1 46  1  0
  1 47  1  0
  2 48  1  0
  4 49  1  0
  4 50  1  0
  4 51  1  0
  5 52  1  0
  6 53  1  0
  6 54  1  0
  7 55  1  0
  7 56  1  0
  8 57  1  0
 10 58  1  0
 10 59  1  0
 10 60  1  0
 11 61  1  0
 11 62  1  0
 12 63  1  0
 12 64  1  0
 13 65  1  0
 15 66  1  0
 15 67  1  0
 15 68  1  0
 16 69  1  0
 16 70  1  0
 17 71  1  0
 17 72  1  0
 18 73  1  0
 18 74  1  0
 20 75  1  0
 20 76  1  0
 20 77  1  0
 21 78  1  0
 22 79  1  0
 22 80  1  0
 23 81  1  0
 23 82  1  0
 24 83  1  0
 24 84  1  0
 26 85  1  0
 26 86  1  0
 26 87  1  0
 27 88  1  0
 28 89  1  0
 28 90  1  0
 29 91  1  0
 29 92  1  0
 30 93  1  0
 30 94  1  0
 32 95  1  0
 32 96  1  0
 32 97  1  0
 33 98  1  0
 34 99  1  0
 34100  1  0
 35101  1  0
 35102  1  0
 36103  1  0
 36104  1  0
 38105  1  0
 38106  1  0
 38107  1  0
 39108  1  0
 40109  1  0
 40110  1  0
 41111  1  0
 41112  1  0
 42113  1  0
 44114  1  0
 44115  1  0
 44116  1  0
 45117  1  0
 45118  1  0
 45119  1  0
M  END

  Mrv1652307012117063D          

119118  0  0  0  0            999 V2000
   12.6597   -3.2539    2.9302 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6970   -2.3488    2.8845 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9726   -0.9599    2.3679 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.0676    0.0726    2.9603 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2690   -0.6646    2.8812 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1145   -0.9205    0.8895 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9543   -1.3548    0.0772 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7171   -0.5522    0.2426 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1714    0.1240   -0.7609 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8323    0.0641   -2.0888 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9492    0.9112   -0.5373 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7832    0.4920   -1.3940 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6382    1.4159   -1.0418 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1112    2.2268   -1.9310 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6991    2.1901   -3.3029 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9829    3.1672   -1.6959 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8594    2.8576   -2.6262 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2392    1.5289   -2.5393 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5755    1.1724   -1.2181 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0350   -0.2128   -1.4343 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5342    1.0599   -0.1869 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6120    2.2232   -0.7975 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1438    2.1297    0.4258 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1432    1.1148    0.7714 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3568    0.9687   -0.0427 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2331    0.5822   -1.4749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0634    2.2508    0.0005 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3648    0.0524    0.6246 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8420   -1.3037    0.8458 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6854   -2.3474    1.4856 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.9416   -2.7937    0.9227 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8906   -3.2842   -0.5177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0343   -4.1930    1.5650 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2155   -2.2572    1.4019 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.5568   -0.8405    1.3270 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.8730   -0.4420    1.8875 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.1298   -0.9871    1.3551 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.3739   -2.4503    1.4663 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1792   -0.3251    2.0496 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3415   -0.6215   -0.1152 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.3852    0.8398   -0.3179 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.4764    1.4808    0.4364 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7564    1.2034    0.4160 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6557    2.0407    1.3108 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4144    0.1681   -0.4004 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6441   -2.9847    2.5938 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4684   -4.2379    3.2951 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7117   -2.6155    3.2226 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5552    0.5986    3.8386 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1284   -0.3165    3.3708 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9523    0.8856    2.2094 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6377    0.1399    2.4280 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9634   -1.6144    0.6336 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5067    0.0843    0.6220 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2513   -1.4665   -0.9822 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7236   -2.4164    0.4042 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2399   -0.5221    1.2130 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3907    0.7841   -2.8161 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6909   -0.9395   -2.5467 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9205    0.3427   -2.0310 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6493    0.7996    0.5301 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1432    2.0221   -0.6334 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9826    0.4398   -2.4564 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4420   -0.5176   -1.0651 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2321    1.4270   -0.0407 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8151    2.2916   -3.2760 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3562    3.0901   -3.8976 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4918    1.2386   -3.8316 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7074    3.2363   -0.6319 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3711    4.1886   -1.9860 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3157    2.9153   -3.6674 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1076    3.7023   -2.6745 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0128    0.7490   -2.7253 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4854    1.4208   -3.3203 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3946   -0.2560   -2.3665 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5943   -0.7051   -0.5677 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8895   -0.9171   -1.7281 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2236    0.5003    0.5439 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0488    2.6316   -1.6882 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3181    3.1452   -0.6148 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5910    2.1503    1.2998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6937    3.1430    0.5476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5465    1.4722    1.8066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7151    0.1319    1.0682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8160   -0.4347   -1.5723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2738    0.4630   -1.9489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7713    1.3389   -2.1372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9480    2.0529   -0.4459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3012    0.0435   -0.0100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6121    0.5734    1.6015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8913   -1.2944    1.4940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4161   -1.6650   -0.1371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0073   -3.2474    1.7466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8716   -1.9513    2.5522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0523   -3.9749   -0.6037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8334   -3.8881   -0.6485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9313   -2.4751   -1.2482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0142   -3.9088    2.5117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0758   -2.8055    0.8435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4450   -2.5961    2.4715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7865   -0.2499    1.9182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5431   -0.4306    0.2776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9681    0.6841    1.9462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8723   -0.7128    3.0044 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4841   -2.5812    1.7354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3271   -3.0005    0.4830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8665   -2.9695    2.2890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9267   -0.2029    3.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2679   -1.1024   -0.4427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5377   -1.1193   -0.7391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5487    1.0817   -1.4085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3974    1.3392   -0.1052 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1398    2.3184    1.1110 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3925    1.7475    2.3462 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3602    3.1199    1.1642 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7096    1.8610    1.1040 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5110    0.4507   -0.5804 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0058    0.1103   -1.4328 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5138   -0.8197    0.1036 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  1  0  0  0
  3  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  1  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  6  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  1  0  0  0
 31 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  1  0  0  0
 37 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  3  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
  1 46  1  0  0  0  0
  1 47  1  0  0  0  0
  2 48  1  0  0  0  0
  4 49  1  0  0  0  0
  4 50  1  0  0  0  0
  4 51  1  0  0  0  0
  5 52  1  0  0  0  0
  6 53  1  0  0  0  0
  6 54  1  0  0  0  0
  7 55  1  0  0  0  0
  7 56  1  0  0  0  0
  8 57  1  0  0  0  0
 10 58  1  0  0  0  0
 10 59  1  0  0  0  0
 10 60  1  0  0  0  0
 11 61  1  0  0  0  0
 11 62  1  0  0  0  0
 12 63  1  0  0  0  0
 12 64  1  0  0  0  0
 13 65  1  0  0  0  0
 15 66  1  0  0  0  0
 15 67  1  0  0  0  0
 15 68  1  0  0  0  0
 16 69  1  0  0  0  0
 16 70  1  0  0  0  0
 17 71  1  0  0  0  0
 17 72  1  0  0  0  0
 18 73  1  0  0  0  0
 18 74  1  0  0  0  0
 20 75  1  0  0  0  0
 20 76  1  0  0  0  0
 20 77  1  0  0  0  0
 21 78  1  0  0  0  0
 22 79  1  0  0  0  0
 22 80  1  0  0  0  0
 23 81  1  0  0  0  0
 23 82  1  0  0  0  0
 24 83  1  0  0  0  0
 24 84  1  0  0  0  0
 26 85  1  0  0  0  0
 26 86  1  0  0  0  0
 26 87  1  0  0  0  0
 27 88  1  0  0  0  0
 28 89  1  0  0  0  0
 28 90  1  0  0  0  0
 29 91  1  0  0  0  0
 29 92  1  0  0  0  0
 30 93  1  0  0  0  0
 30 94  1  0  0  0  0
 32 95  1  0  0  0  0
 32 96  1  0  0  0  0
 32 97  1  0  0  0  0
 33 98  1  0  0  0  0
 34 99  1  0  0  0  0
 34100  1  0  0  0  0
 35101  1  0  0  0  0
 35102  1  0  0  0  0
 36103  1  0  0  0  0
 36104  1  0  0  0  0
 38105  1  0  0  0  0
 38106  1  0  0  0  0
 38107  1  0  0  0  0
 39108  1  0  0  0  0
 40109  1  0  0  0  0
 40110  1  0  0  0  0
 41111  1  0  0  0  0
 41112  1  0  0  0  0
 42113  1  0  0  0  0
 44114  1  0  0  0  0
 44115  1  0  0  0  0
 44116  1  0  0  0  0
 45117  1  0  0  0  0
 45118  1  0  0  0  0
 45119  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0001835

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@](C([H])=C([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])C(\[H])=C(/C([H])([H])[H])C([H])([H])C([H])([H])C(\[H])=C(/C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[C@](O[H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[C@@](O[H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[C@](O[H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[C@](O[H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C40H74O5/c1-11-36(6,41)24-14-22-34(4)20-12-21-35(5)23-15-26-38(8,43)28-17-30-40(10,45)32-18-31-39(9,44)29-16-27-37(7,42)25-13-19-33(2)3/h11,19,21-22,41-45H,1,12-18,20,23-32H2,2-10H3/b34-22+,35-21+/t36-,37+,38-,39+,40+/m1/s1

> <INCHI_KEY>
ORYNVBPFPAKQFS-NNCPTUNHSA-N

> <FORMULA>
C40H74O5

> <MOLECULAR_WEIGHT>
635.027

> <EXACT_MASS>
634.553625483

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
119

> <JCHEM_AVERAGE_POLARIZABILITY>
80.18707982007722

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S,6E,10E,15R,19S,23R,27R)-3,7,11,15,19,23,27,31-octamethyldotriaconta-1,6,10,30-tetraene-3,15,19,23,27-pentol

> <ALOGPS_LOGP>
6.27

> <JCHEM_LOGP>
8.655452207999996

> <ALOGPS_LOGS>
-5.59

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.302362233146667

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.459388332120984

> <JCHEM_PKA_STRONGEST_BASIC>
-0.2537698118100865

> <JCHEM_POLAR_SURFACE_AREA>
101.15

> <JCHEM_REFRACTIVITY>
196.6586

> <JCHEM_ROTATABLE_BOND_COUNT>
26

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.62e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S,6E,10E,15R,19S,23R,27R)-3,7,11,15,19,23,27,31-octamethyldotriaconta-1,6,10,30-tetraene-3,15,19,23,27-pentol

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

119118  0  0  0  0  0  0  0  0999 V2000
   12.6597   -3.2539    2.9302 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6970   -2.3488    2.8845 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9726   -0.9599    2.3679 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.0676    0.0726    2.9603 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2690   -0.6646    2.8812 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1145   -0.9205    0.8895 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9543   -1.3548    0.0772 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7171   -0.5522    0.2426 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1714    0.1240   -0.7609 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8323    0.0641   -2.0888 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9492    0.9112   -0.5373 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7832    0.4920   -1.3940 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6382    1.4159   -1.0418 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1112    2.2268   -1.9310 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6991    2.1901   -3.3029 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9829    3.1672   -1.6959 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8594    2.8576   -2.6262 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2392    1.5289   -2.5393 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5755    1.1724   -1.2181 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0350   -0.2128   -1.4343 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5342    1.0599   -0.1869 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6120    2.2232   -0.7975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1438    2.1297    0.4258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1432    1.1148    0.7714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3568    0.9687   -0.0427 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2331    0.5822   -1.4749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0634    2.2508    0.0005 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3648    0.0524    0.6246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8420   -1.3037    0.8458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6854   -2.3474    1.4856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9416   -2.7937    0.9227 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8906   -3.2842   -0.5177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0343   -4.1930    1.5650 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2155   -2.2572    1.4019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5568   -0.8405    1.3270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8730   -0.4420    1.8875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1298   -0.9871    1.3551 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.3739   -2.4503    1.4663 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1792   -0.3251    2.0496 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3415   -0.6215   -0.1152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3852    0.8398   -0.3179 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4764    1.4808    0.4364 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7564    1.2034    0.4160 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6557    2.0407    1.3108 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4144    0.1681   -0.4004 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6441   -2.9847    2.5938 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4684   -4.2379    3.2951 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7117   -2.6155    3.2226 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5552    0.5986    3.8386 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1284   -0.3165    3.3708 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9523    0.8856    2.2094 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6377    0.1399    2.4280 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9634   -1.6144    0.6336 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5067    0.0843    0.6220 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2513   -1.4665   -0.9822 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7236   -2.4164    0.4042 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2399   -0.5221    1.2130 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3907    0.7841   -2.8161 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6909   -0.9395   -2.5467 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9205    0.3427   -2.0310 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6493    0.7996    0.5301 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1432    2.0221   -0.6334 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9826    0.4398   -2.4564 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4420   -0.5176   -1.0651 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2321    1.4270   -0.0407 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8151    2.2916   -3.2760 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3562    3.0901   -3.8976 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4918    1.2386   -3.8316 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7074    3.2363   -0.6319 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3711    4.1886   -1.9860 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3157    2.9153   -3.6674 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1076    3.7023   -2.6745 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0128    0.7490   -2.7253 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4854    1.4208   -3.3203 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3946   -0.2560   -2.3665 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5943   -0.7051   -0.5677 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8895   -0.9171   -1.7281 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2236    0.5003    0.5439 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0488    2.6316   -1.6882 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3181    3.1452   -0.6148 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5910    2.1503    1.2998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6937    3.1430    0.5476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5465    1.4722    1.8066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7151    0.1319    1.0682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8160   -0.4347   -1.5723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2738    0.4630   -1.9489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7713    1.3389   -2.1372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9480    2.0529   -0.4459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3012    0.0435   -0.0100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6121    0.5734    1.6015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8913   -1.2944    1.4940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4161   -1.6650   -0.1371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0073   -3.2474    1.7466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8716   -1.9513    2.5522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0523   -3.9749   -0.6037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8334   -3.8881   -0.6485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9313   -2.4751   -1.2482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0142   -3.9088    2.5117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0758   -2.8055    0.8435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4450   -2.5961    2.4715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7865   -0.2499    1.9182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5431   -0.4306    0.2776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9681    0.6841    1.9462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8723   -0.7128    3.0044 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4841   -2.5812    1.7354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3271   -3.0005    0.4830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8665   -2.9695    2.2890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9267   -0.2029    3.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2679   -1.1024   -0.4427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5377   -1.1193   -0.7391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5487    1.0817   -1.4085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3974    1.3392   -0.1052 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1398    2.3184    1.1110 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3925    1.7475    2.3462 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3602    3.1199    1.1642 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7096    1.8610    1.1040 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5110    0.4507   -0.5804 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0058    0.1103   -1.4328 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5138   -0.8197    0.1036 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  3  5  1  1
  3  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  1
 19 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  6
 25 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 31 33  1  1
 31 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 37 39  1  1
 37 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  3
 43 44  1  0
 43 45  1  0
  1 46  1  0
  1 47  1  0
  2 48  1  0
  4 49  1  0
  4 50  1  0
  4 51  1  0
  5 52  1  0
  6 53  1  0
  6 54  1  0
  7 55  1  0
  7 56  1  0
  8 57  1  0
 10 58  1  0
 10 59  1  0
 10 60  1  0
 11 61  1  0
 11 62  1  0
 12 63  1  0
 12 64  1  0
 13 65  1  0
 15 66  1  0
 15 67  1  0
 15 68  1  0
 16 69  1  0
 16 70  1  0
 17 71  1  0
 17 72  1  0
 18 73  1  0
 18 74  1  0
 20 75  1  0
 20 76  1  0
 20 77  1  0
 21 78  1  0
 22 79  1  0
 22 80  1  0
 23 81  1  0
 23 82  1  0
 24 83  1  0
 24 84  1  0
 26 85  1  0
 26 86  1  0
 26 87  1  0
 27 88  1  0
 28 89  1  0
 28 90  1  0
 29 91  1  0
 29 92  1  0
 30 93  1  0
 30 94  1  0
 32 95  1  0
 32 96  1  0
 32 97  1  0
 33 98  1  0
 34 99  1  0
 34100  1  0
 35101  1  0
 35102  1  0
 36103  1  0
 36104  1  0
 38105  1  0
 38106  1  0
 38107  1  0
 39108  1  0
 40109  1  0
 40110  1  0
 41111  1  0
 41112  1  0
 42113  1  0
 44114  1  0
 44115  1  0
 44116  1  0
 45117  1  0
 45118  1  0
 45119  1  0
M  END

HEADER    PROTEIN                                 01-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-JUL-21         0                                  
HETATM    1  C   UNK     0      12.660  -3.254   2.930  0.00  0.00           C+0
HETATM    2  C   UNK     0      11.697  -2.349   2.885  0.00  0.00           C+0
HETATM    3  C   UNK     0      11.973  -0.960   2.368  0.00  0.00           C+0
HETATM    4  C   UNK     0      11.068   0.073   2.960  0.00  0.00           C+0
HETATM    5  O   UNK     0      13.269  -0.665   2.881  0.00  0.00           O+0
HETATM    6  C   UNK     0      12.114  -0.921   0.890  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.954  -1.355   0.077  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.717  -0.552   0.243  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.171   0.124  -0.761  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.832   0.064  -2.089  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.949   0.911  -0.537  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.783   0.492  -1.394  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.638   1.416  -1.042  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.111   2.227  -1.931  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.699   2.190  -3.303  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.983   3.167  -1.696  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.859   2.858  -2.626  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.239   1.529  -2.539  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.575   1.172  -1.218  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.035  -0.213  -1.434  0.00  0.00           C+0
HETATM   21  O   UNK     0       2.534   1.060  -0.187  0.00  0.00           O+0
HETATM   22  C   UNK     0       0.612   2.223  -0.798  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.144   2.130   0.426  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.143   1.115   0.771  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.357   0.969  -0.043  0.00  0.00           C+0
HETATM   26  C   UNK     0      -2.233   0.582  -1.475  0.00  0.00           C+0
HETATM   27  O   UNK     0      -3.063   2.251   0.001  0.00  0.00           O+0
HETATM   28  C   UNK     0      -3.365   0.052   0.625  0.00  0.00           C+0
HETATM   29  C   UNK     0      -2.842  -1.304   0.846  0.00  0.00           C+0
HETATM   30  C   UNK     0      -3.685  -2.347   1.486  0.00  0.00           C+0
HETATM   31  C   UNK     0      -4.942  -2.794   0.923  0.00  0.00           C+0
HETATM   32  C   UNK     0      -4.891  -3.284  -0.518  0.00  0.00           C+0
HETATM   33  O   UNK     0      -5.034  -4.193   1.565  0.00  0.00           O+0
HETATM   34  C   UNK     0      -6.215  -2.257   1.402  0.00  0.00           C+0
HETATM   35  C   UNK     0      -6.557  -0.841   1.327  0.00  0.00           C+0
HETATM   36  C   UNK     0      -7.873  -0.442   1.888  0.00  0.00           C+0
HETATM   37  C   UNK     0      -9.130  -0.987   1.355  0.00  0.00           C+0
HETATM   38  C   UNK     0      -9.374  -2.450   1.466  0.00  0.00           C+0
HETATM   39  O   UNK     0     -10.179  -0.325   2.050  0.00  0.00           O+0
HETATM   40  C   UNK     0      -9.341  -0.622  -0.115  0.00  0.00           C+0
HETATM   41  C   UNK     0      -9.385   0.840  -0.318  0.00  0.00           C+0
HETATM   42  C   UNK     0     -10.476   1.481   0.436  0.00  0.00           C+0
HETATM   43  C   UNK     0     -11.756   1.203   0.416  0.00  0.00           C+0
HETATM   44  C   UNK     0     -12.656   2.041   1.311  0.00  0.00           C+0
HETATM   45  C   UNK     0     -12.414   0.168  -0.400  0.00  0.00           C+0
HETATM   46  H   UNK     0      13.644  -2.985   2.594  0.00  0.00           H+0
HETATM   47  H   UNK     0      12.468  -4.238   3.295  0.00  0.00           H+0
HETATM   48  H   UNK     0      10.712  -2.615   3.223  0.00  0.00           H+0
HETATM   49  H   UNK     0      11.555   0.599   3.839  0.00  0.00           H+0
HETATM   50  H   UNK     0      10.128  -0.317   3.371  0.00  0.00           H+0
HETATM   51  H   UNK     0      10.952   0.886   2.209  0.00  0.00           H+0
HETATM   52  H   UNK     0      13.638   0.140   2.428  0.00  0.00           H+0
HETATM   53  H   UNK     0      12.963  -1.614   0.634  0.00  0.00           H+0
HETATM   54  H   UNK     0      12.507   0.084   0.622  0.00  0.00           H+0
HETATM   55  H   UNK     0      11.251  -1.466  -0.982  0.00  0.00           H+0
HETATM   56  H   UNK     0      10.724  -2.416   0.404  0.00  0.00           H+0
HETATM   57  H   UNK     0       9.240  -0.522   1.213  0.00  0.00           H+0
HETATM   58  H   UNK     0       9.391   0.784  -2.816  0.00  0.00           H+0
HETATM   59  H   UNK     0       9.691  -0.940  -2.547  0.00  0.00           H+0
HETATM   60  H   UNK     0      10.921   0.343  -2.031  0.00  0.00           H+0
HETATM   61  H   UNK     0       7.649   0.800   0.530  0.00  0.00           H+0
HETATM   62  H   UNK     0       8.143   2.022  -0.633  0.00  0.00           H+0
HETATM   63  H   UNK     0       6.983   0.440  -2.456  0.00  0.00           H+0
HETATM   64  H   UNK     0       6.442  -0.518  -1.065  0.00  0.00           H+0
HETATM   65  H   UNK     0       5.232   1.427  -0.041  0.00  0.00           H+0
HETATM   66  H   UNK     0       6.815   2.292  -3.276  0.00  0.00           H+0
HETATM   67  H   UNK     0       5.356   3.090  -3.898  0.00  0.00           H+0
HETATM   68  H   UNK     0       5.492   1.239  -3.832  0.00  0.00           H+0
HETATM   69  H   UNK     0       3.707   3.236  -0.632  0.00  0.00           H+0
HETATM   70  H   UNK     0       4.371   4.189  -1.986  0.00  0.00           H+0
HETATM   71  H   UNK     0       3.316   2.915  -3.667  0.00  0.00           H+0
HETATM   72  H   UNK     0       2.108   3.702  -2.675  0.00  0.00           H+0
HETATM   73  H   UNK     0       3.013   0.749  -2.725  0.00  0.00           H+0
HETATM   74  H   UNK     0       1.485   1.421  -3.320  0.00  0.00           H+0
HETATM   75  H   UNK     0       0.395  -0.256  -2.366  0.00  0.00           H+0
HETATM   76  H   UNK     0       0.594  -0.705  -0.568  0.00  0.00           H+0
HETATM   77  H   UNK     0       1.890  -0.917  -1.728  0.00  0.00           H+0
HETATM   78  H   UNK     0       2.224   0.500   0.544  0.00  0.00           H+0
HETATM   79  H   UNK     0       0.049   2.632  -1.688  0.00  0.00           H+0
HETATM   80  H   UNK     0       1.318   3.145  -0.615  0.00  0.00           H+0
HETATM   81  H   UNK     0       0.591   2.150   1.300  0.00  0.00           H+0
HETATM   82  H   UNK     0      -0.694   3.143   0.548  0.00  0.00           H+0
HETATM   83  H   UNK     0      -1.547   1.472   1.807  0.00  0.00           H+0
HETATM   84  H   UNK     0      -0.715   0.132   1.068  0.00  0.00           H+0
HETATM   85  H   UNK     0      -1.816  -0.435  -1.572  0.00  0.00           H+0
HETATM   86  H   UNK     0      -3.274   0.463  -1.949  0.00  0.00           H+0
HETATM   87  H   UNK     0      -1.771   1.339  -2.137  0.00  0.00           H+0
HETATM   88  H   UNK     0      -3.948   2.053  -0.446  0.00  0.00           H+0
HETATM   89  H   UNK     0      -4.301   0.044  -0.010  0.00  0.00           H+0
HETATM   90  H   UNK     0      -3.612   0.573   1.601  0.00  0.00           H+0
HETATM   91  H   UNK     0      -1.891  -1.294   1.494  0.00  0.00           H+0
HETATM   92  H   UNK     0      -2.416  -1.665  -0.137  0.00  0.00           H+0
HETATM   93  H   UNK     0      -3.007  -3.247   1.747  0.00  0.00           H+0
HETATM   94  H   UNK     0      -3.872  -1.951   2.552  0.00  0.00           H+0
HETATM   95  H   UNK     0      -4.052  -3.975  -0.604  0.00  0.00           H+0
HETATM   96  H   UNK     0      -5.833  -3.888  -0.649  0.00  0.00           H+0
HETATM   97  H   UNK     0      -4.931  -2.475  -1.248  0.00  0.00           H+0
HETATM   98  H   UNK     0      -5.014  -3.909   2.512  0.00  0.00           H+0
HETATM   99  H   UNK     0      -7.076  -2.805   0.844  0.00  0.00           H+0
HETATM  100  H   UNK     0      -6.445  -2.596   2.471  0.00  0.00           H+0
HETATM  101  H   UNK     0      -5.787  -0.250   1.918  0.00  0.00           H+0
HETATM  102  H   UNK     0      -6.543  -0.431   0.278  0.00  0.00           H+0
HETATM  103  H   UNK     0      -7.968   0.684   1.946  0.00  0.00           H+0
HETATM  104  H   UNK     0      -7.872  -0.713   3.004  0.00  0.00           H+0
HETATM  105  H   UNK     0     -10.484  -2.581   1.735  0.00  0.00           H+0
HETATM  106  H   UNK     0      -9.327  -3.001   0.483  0.00  0.00           H+0
HETATM  107  H   UNK     0      -8.867  -2.970   2.289  0.00  0.00           H+0
HETATM  108  H   UNK     0      -9.927  -0.203   3.000  0.00  0.00           H+0
HETATM  109  H   UNK     0     -10.268  -1.102  -0.443  0.00  0.00           H+0
HETATM  110  H   UNK     0      -8.538  -1.119  -0.739  0.00  0.00           H+0
HETATM  111  H   UNK     0      -9.549   1.082  -1.409  0.00  0.00           H+0
HETATM  112  H   UNK     0      -8.397   1.339  -0.105  0.00  0.00           H+0
HETATM  113  H   UNK     0     -10.140   2.318   1.111  0.00  0.00           H+0
HETATM  114  H   UNK     0     -12.393   1.748   2.346  0.00  0.00           H+0
HETATM  115  H   UNK     0     -12.360   3.120   1.164  0.00  0.00           H+0
HETATM  116  H   UNK     0     -13.710   1.861   1.104  0.00  0.00           H+0
HETATM  117  H   UNK     0     -13.511   0.451  -0.580  0.00  0.00           H+0
HETATM  118  H   UNK     0     -12.006   0.110  -1.433  0.00  0.00           H+0
HETATM  119  H   UNK     0     -12.514  -0.820   0.104  0.00  0.00           H+0
CONECT    1    2   46   47                                                  
CONECT    2    1    3   48                                                  
CONECT    3    2    4    5    6                                             
CONECT    4    3   49   50   51                                             
CONECT    5    3   52                                                       
CONECT    6    3    7   53   54                                             
CONECT    7    6    8   55   56                                             
CONECT    8    7    9   57                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9   58   59   60                                             
CONECT   11    9   12   61   62                                             
CONECT   12   11   13   63   64                                             
CONECT   13   12   14   65                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14   66   67   68                                             
CONECT   16   14   17   69   70                                             
CONECT   17   16   18   71   72                                             
CONECT   18   17   19   73   74                                             
CONECT   19   18   20   21   22                                             
CONECT   20   19   75   76   77                                             
CONECT   21   19   78                                                       
CONECT   22   19   23   79   80                                             
CONECT   23   22   24   81   82                                             
CONECT   24   23   25   83   84                                             
CONECT   25   24   26   27   28                                             
CONECT   26   25   85   86   87                                             
CONECT   27   25   88                                                       
CONECT   28   25   29   89   90                                             
CONECT   29   28   30   91   92                                             
CONECT   30   29   31   93   94                                             
CONECT   31   30   32   33   34                                             
CONECT   32   31   95   96   97                                             
CONECT   33   31   98                                                       
CONECT   34   31   35   99  100                                             
CONECT   35   34   36  101  102                                             
CONECT   36   35   37  103  104                                             
CONECT   37   36   38   39   40                                             
CONECT   38   37  105  106  107                                             
CONECT   39   37  108                                                       
CONECT   40   37   41  109  110                                             
CONECT   41   40   42  111  112                                             
CONECT   42   41   43  113                                                  
CONECT   43   42   44   45                                                  
CONECT   44   43  114  115  116                                             
CONECT   45   43  117  118  119                                             
CONECT   46    1                                                            
CONECT   47    1                                                            
CONECT   48    2                                                            
CONECT   49    4                                                            
CONECT   50    4                                                            
CONECT   51    4                                                            
CONECT   52    5                                                            
CONECT   53    6                                                            
CONECT   54    6                                                            
CONECT   55    7                                                            
CONECT   56    7                                                            
CONECT   57    8                                                            
CONECT   58   10                                                            
CONECT   59   10                                                            
CONECT   60   10                                                            
CONECT   61   11                                                            
CONECT   62   11                                                            
CONECT   63   12                                                            
CONECT   64   12                                                            
CONECT   65   13                                                            
CONECT   66   15                                                            
CONECT   67   15                                                            
CONECT   68   15                                                            
CONECT   69   16                                                            
CONECT   70   16                                                            
CONECT   71   17                                                            
CONECT   72   17                                                            
CONECT   73   18                                                            
CONECT   74   18                                                            
CONECT   75   20                                                            
CONECT   76   20                                                            
CONECT   77   20                                                            
CONECT   78   21                                                            
CONECT   79   22                                                            
CONECT   80   22                                                            
CONECT   81   23                                                            
CONECT   82   23                                                            
CONECT   83   24                                                            
CONECT   84   24                                                            
CONECT   85   26                                                            
CONECT   86   26                                                            
CONECT   87   26                                                            
CONECT   88   27                                                            
CONECT   89   28                                                            
CONECT   90   28                                                            
CONECT   91   29                                                            
CONECT   92   29                                                            
CONECT   93   30                                                            
CONECT   94   30                                                            
CONECT   95   32                                                            
CONECT   96   32                                                            
CONECT   97   32                                                            
CONECT   98   33                                                            
CONECT   99   34                                                            
CONECT  100   34                                                            
CONECT  101   35                                                            
CONECT  102   35                                                            
CONECT  103   36                                                            
CONECT  104   36                                                            
CONECT  105   38                                                            
CONECT  106   38                                                            
CONECT  107   38                                                            
CONECT  108   39                                                            
CONECT  109   40                                                            
CONECT  110   40                                                            
CONECT  111   41                                                            
CONECT  112   41                                                            
CONECT  113   42                                                            
CONECT  114   44                                                            
CONECT  115   44                                                            
CONECT  116   44                                                            
CONECT  117   45                                                            
CONECT  118   45                                                            
CONECT  119   45                                                            
MASTER        0    0    0    0    0    0    0    0  119    0  236    0
END

RDKit          3D

119118  0  0  0  0  0  0  0  0999 V2000
   12.6597   -3.2539    2.9302 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6970   -2.3488    2.8845 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9726   -0.9599    2.3679 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.0676    0.0726    2.9603 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2690   -0.6646    2.8812 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1145   -0.9205    0.8895 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9543   -1.3548    0.0772 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7171   -0.5522    0.2426 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1714    0.1240   -0.7609 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8323    0.0641   -2.0888 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9492    0.9112   -0.5373 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7832    0.4920   -1.3940 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6382    1.4159   -1.0418 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1112    2.2268   -1.9310 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6991    2.1901   -3.3029 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9829    3.1672   -1.6959 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8594    2.8576   -2.6262 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2392    1.5289   -2.5393 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5755    1.1724   -1.2181 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0350   -0.2128   -1.4343 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5342    1.0599   -0.1869 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6120    2.2232   -0.7975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1438    2.1297    0.4258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1432    1.1148    0.7714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3568    0.9687   -0.0427 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2331    0.5822   -1.4749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0634    2.2508    0.0005 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3648    0.0524    0.6246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8420   -1.3037    0.8458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6854   -2.3474    1.4856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9416   -2.7937    0.9227 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8906   -3.2842   -0.5177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0343   -4.1930    1.5650 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2155   -2.2572    1.4019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5568   -0.8405    1.3270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8730   -0.4420    1.8875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1298   -0.9871    1.3551 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.3739   -2.4503    1.4663 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1792   -0.3251    2.0496 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3415   -0.6215   -0.1152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3852    0.8398   -0.3179 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4764    1.4808    0.4364 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7564    1.2034    0.4160 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6557    2.0407    1.3108 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4144    0.1681   -0.4004 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6441   -2.9847    2.5938 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4684   -4.2379    3.2951 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7117   -2.6155    3.2226 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5552    0.5986    3.8386 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1284   -0.3165    3.3708 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9523    0.8856    2.2094 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6377    0.1399    2.4280 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9634   -1.6144    0.6336 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5067    0.0843    0.6220 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2513   -1.4665   -0.9822 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7236   -2.4164    0.4042 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2399   -0.5221    1.2130 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3907    0.7841   -2.8161 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6909   -0.9395   -2.5467 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9205    0.3427   -2.0310 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6493    0.7996    0.5301 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1432    2.0221   -0.6334 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9826    0.4398   -2.4564 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4420   -0.5176   -1.0651 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2321    1.4270   -0.0407 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8151    2.2916   -3.2760 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3562    3.0901   -3.8976 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4918    1.2386   -3.8316 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7074    3.2363   -0.6319 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3711    4.1886   -1.9860 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3157    2.9153   -3.6674 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1076    3.7023   -2.6745 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0128    0.7490   -2.7253 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4854    1.4208   -3.3203 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3946   -0.2560   -2.3665 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5943   -0.7051   -0.5677 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8895   -0.9171   -1.7281 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2236    0.5003    0.5439 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0488    2.6316   -1.6882 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3181    3.1452   -0.6148 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5910    2.1503    1.2998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6937    3.1430    0.5476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5465    1.4722    1.8066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7151    0.1319    1.0682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8160   -0.4347   -1.5723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2738    0.4630   -1.9489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7713    1.3389   -2.1372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9480    2.0529   -0.4459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3012    0.0435   -0.0100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6121    0.5734    1.6015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8913   -1.2944    1.4940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4161   -1.6650   -0.1371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0073   -3.2474    1.7466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8716   -1.9513    2.5522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0523   -3.9749   -0.6037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8334   -3.8881   -0.6485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9313   -2.4751   -1.2482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0142   -3.9088    2.5117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0758   -2.8055    0.8435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4450   -2.5961    2.4715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7865   -0.2499    1.9182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5431   -0.4306    0.2776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9681    0.6841    1.9462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8723   -0.7128    3.0044 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4841   -2.5812    1.7354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3271   -3.0005    0.4830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8665   -2.9695    2.2890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9267   -0.2029    3.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2679   -1.1024   -0.4427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5377   -1.1193   -0.7391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5487    1.0817   -1.4085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3974    1.3392   -0.1052 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1398    2.3184    1.1110 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3925    1.7475    2.3462 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3602    3.1199    1.1642 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7096    1.8610    1.1040 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5110    0.4507   -0.5804 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0058    0.1103   -1.4328 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5138   -0.8197    0.1036 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  3  5  1  1
  3  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  1
 19 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  6
 25 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 31 33  1  1
 31 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 37 39  1  1
 37 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  3
 43 44  1  0
 43 45  1  0
  1 46  1  0
  1 47  1  0
  2 48  1  0
  4 49  1  0
  4 50  1  0
  4 51  1  0
  5 52  1  0
  6 53  1  0
  6 54  1  0
  7 55  1  0
  7 56  1  0
  8 57  1  0
 10 58  1  0
 10 59  1  0
 10 60  1  0
 11 61  1  0
 11 62  1  0
 12 63  1  0
 12 64  1  0
 13 65  1  0
 15 66  1  0
 15 67  1  0
 15 68  1  0
 16 69  1  0
 16 70  1  0
 17 71  1  0
 17 72  1  0
 18 73  1  0
 18 74  1  0
 20 75  1  0
 20 76  1  0
 20 77  1  0
 21 78  1  0
 22 79  1  0
 22 80  1  0
 23 81  1  0
 23 82  1  0
 24 83  1  0
 24 84  1  0
 26 85  1  0
 26 86  1  0
 26 87  1  0
 27 88  1  0
 28 89  1  0
 28 90  1  0
 29 91  1  0
 29 92  1  0
 30 93  1  0
 30 94  1  0
 32 95  1  0
 32 96  1  0
 32 97  1  0
 33 98  1  0
 34 99  1  0
 34100  1  0
 35101  1  0
 35102  1  0
 36103  1  0
 36104  1  0
 38105  1  0
 38106  1  0
 38107  1  0
 39108  1  0
 40109  1  0
 40110  1  0
 41111  1  0
 41112  1  0
 42113  1  0
 44114  1  0
 44115  1  0
 44116  1  0
 45117  1  0
 45118  1  0
 45119  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₄₀H₇₄O₅

Average Mass

635.0270 Da

Monoisotopic Mass

634.55363 Da

IUPAC Name

(3S,6E,10E,15R,19S,23R,27R)-3,7,11,15,19,23,27,31-octamethyldotriaconta-1,6,10,30-tetraene-3,15,19,23,27-pentol

Traditional Name

(3S,6E,10E,15R,19S,23R,27R)-3,7,11,15,19,23,27,31-octamethyldotriaconta-1,6,10,30-tetraene-3,15,19,23,27-pentol

CAS Registry Number

Not Available

SMILES

CC(C)=CCCC(C)(O)CCCC(C)(O)CCCC(C)(O)CCCC(C)(O)CCC\C(C)=C\CC\C(C)=C\CCC(C)(O)C=C

InChI Identifier

InChI=1S/C40H74O5/c1-11-36(6,41)24-14-22-34(4)20-12-21-35(5)23-15-26-38(8,43)28-17-30-40(10,45)32-18-31-39(9,44)29-16-27-37(7,42)25-13-19-33(2)3/h11,19,21-22,41-45H,1,12-18,20,23-32H2,2-10H3/b34-22+,35-21+

InChI Key

ORYNVBPFPAKQFS-NNCPTUNHSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Hypsizygus marmoreus	NPAtlas	10563937

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as sesterterpenoids. These are terpenes composed of five consecutive isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Sesterterpenoids

Direct Parent

Sesterterpenoids

Alternative Parents

Substituents

Sesterterpenoid
Tertiary alcohol
Polyol
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	6.27	ALOGPS
logP	8.66	ChemAxon
logS	-5.6	ALOGPS
pKa (Strongest Acidic)	18.46	ChemAxon
pKa (Strongest Basic)	-0.25	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	101.15 Å²	ChemAxon
Rotatable Bond Count	26	ChemAxon
Refractivity	196.66 m³·mol⁻¹	ChemAxon
Polarizability	80.19 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA006426

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78443640

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139584911

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Hypsiziprenol-B8 (NP0001835)

MOL for NP0001835 (Hypsiziprenol-B8)

3D MOL for NP0001835 (Hypsiziprenol-B8)

3D SDF for NP0001835 (Hypsiziprenol-B8)

3D-SDF for NP0001835 (Hypsiziprenol-B8)

PDB for NP0001835 (Hypsiziprenol-B8)

3D PDB for NP0001835 (Hypsiziprenol-B8)

SMILES for NP0001835 (Hypsiziprenol-B8)

INCHI for NP0001835 (Hypsiziprenol-B8)

Structure for NP0001835 (Hypsiziprenol-B8)

3D Structure for NP0001835 (Hypsiziprenol-B8)