NP-MRD: Showing NP-Card for (3beta,5alpha,6beta,25R)-spirostane-3,5,6-triol-3-O-alpha-L-rhamnopyranos+ (NP0041527)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2021-06-20 23:25:11 UTC

Updated at

2021-06-30 00:16:05 UTC

NP-MRD ID

NP0041527

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(3beta,5alpha,6beta,25R)-spirostane-3,5,6-triol-3-O-alpha-L-rhamnopyranos+

Provided By

JEOL Database JEOL Logo

Description

[(25R)-5alpha,6beta-Dihydroxyspirostane-3beta-yl]2-O-(alpha-L-rhamnopyranosyl)-beta-D-glucopyranoside belongs to the class of organic compounds known as steroidal saponins. These are saponins in which the aglycone moiety is a steroid. The steroidal aglycone is usually a spirostane, furostane, spirosolane, solanidane, or curcubitacin derivative. (3beta,5alpha,6beta,25R)-spirostane-3,5,6-triol-3-O-alpha-L-rhamnopyranos+ is found in Paris polyphylla var. yunnanensis. (3beta,5alpha,6beta,25R)-spirostane-3,5,6-triol-3-O-alpha-L-rhamnopyranos+ was first documented in 2012 (Wu, X., et al.). Based on a literature review very few articles have been published on [(25R)-5alpha,6beta-Dihydroxyspirostane-3beta-yl]2-O-(alpha-L-rhamnopyranosyl)-beta-D-glucopyranoside.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212101253D          

117124  0  0  0  0            999 V2000
    0.3277    6.5330    0.8695 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5746    6.7105    0.0104 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4704    7.5737    0.7218 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7163    7.7741    0.0476 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4393    6.5524   -0.0968 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0326    6.1038    1.1413 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4891    6.5890    1.1994 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5554    8.0186    1.3457 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2559    5.9449    2.3603 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6164    6.3831    2.2755 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1236    4.4227    2.2675 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7947    3.7180    3.4499 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.6221    2.3068    3.3277 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7396    4.0509    2.2922 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0083    4.5561    1.1735 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6482    4.1329    1.3041 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3450    2.8849    0.6687 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0765    1.7060    1.3177 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5904    0.3435    0.8128 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0478    0.1594    0.9292 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7032    0.1167    2.4436 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5940   -1.1811    0.2332 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2728   -2.4596    0.7967 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7872   -3.7586    0.1263 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2559   -3.8767    0.1544 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2154   -4.0388    1.6222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3149   -4.9833   -0.7812 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6637   -4.4156   -1.2724 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7840   -2.9836   -0.7478 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3198   -2.6145   -0.5354 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0339   -1.3130    0.1937 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6201   -0.0962   -0.4827 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1807    1.2396    0.1313 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7633    1.4062    1.4190 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3651    1.3595    0.1721 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8176    1.3299   -1.2063 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8200    2.7136    0.7392 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6859   -5.2843   -0.7935 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0965   -6.5988   -0.7752 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9249   -7.5292    0.1170 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2909   -7.8192   -0.5002 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1296   -8.3045   -1.9425 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.4851   -8.5009   -2.6127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2623   -7.3202   -2.7275 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9950   -7.1317   -2.0990 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6866   -6.3523   -0.2020 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3482   -7.4224   -0.5284 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4934    8.4049   -1.3445 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9385    9.7348   -1.2669 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5214    7.5484   -2.1579 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1716    8.2206   -3.3830 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2326    7.2780   -1.3723 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4182    6.3650   -2.1204 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1686    7.4943    1.0418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3870    5.8457    0.4071 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5991    6.1381    1.8548 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0364    5.7247   -0.1027 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2812    8.4888    0.6532 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4641    6.4949    1.9957 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9899    6.3722    0.2469 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5049    8.2142    1.4802 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8451    6.3204    3.3062 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0443    6.2127    3.1343 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5741    4.0399    1.3422 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8678    3.9246    3.4869 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3427    4.0213    4.4001 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6644    2.1703    3.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4309    4.1629    0.2389 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6376    2.9599   -0.3866 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1519    1.7817    1.1176 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9819    1.7660    2.4086 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1165   -0.4318    1.3823 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9064    0.2203   -0.2310 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3406   -0.6011    2.9720 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6713   -0.1785    2.6415 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8559    1.0798    2.9374 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9281   -1.1253   -0.8143 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1138   -2.5345    1.8766 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3569   -2.3994    0.6494 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2482   -4.6222    0.6205 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1474   -3.7685   -0.9107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2935   -4.2123    1.6973 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2928   -4.8840    2.1008 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0051   -3.1669    2.2430 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3422   -5.0925   -1.6551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6957   -4.4152   -2.3697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2681   -2.3374   -1.4871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3746   -2.9283    0.1723 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1255   -2.5363   -1.5421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3628   -1.3604    1.2116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7103   -0.1850   -0.4017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3782   -0.0998   -1.5530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5834    2.0411   -0.5014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7287    1.3430    1.3171 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4180    2.0891   -1.6685 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3640    3.5252    0.1580 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4694    2.8674    1.7662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3992   -8.4826    0.2497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0729   -7.0847    1.1082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8136   -8.5737    0.0992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9051   -6.9101   -0.4740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6103   -9.2717   -1.9134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0437   -7.5602   -2.6655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0915   -9.2240   -2.0573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3622   -8.8792   -3.6329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0687   -7.7130   -3.7316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7598   -6.3512   -2.8540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7731   -6.3053    0.8861 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3097   -7.1751   -0.0661 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0338   -8.3989   -0.1470 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5138   -7.5175   -1.6065 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4421    8.4909   -1.8863 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4392   10.2172   -0.5835 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9874    6.5985   -2.4448 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1171    9.1689   -3.1389 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6604    8.2088   -1.2726 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4271    6.7122   -3.0353 H   0  0  0  0  0  0  0  0  0  0  0  0
 42 44  1  0  0  0  0
 44 45  1  0  0  0  0
 39 45  1  6  0  0  0
 42 43  1  0  0  0  0
  3  4  1  0  0  0  0
  4 48  1  0  0  0  0
  4  5  1  0  0  0  0
 15  6  1  0  0  0  0
 20 22  1  0  0  0  0
 35 33  1  0  0  0  0
 33 32  1  0  0  0  0
 32 31  1  0  0  0  0
 22 31  1  0  0  0  0
 22 23  1  0  0  0  0
 25 24  1  0  0  0  0
 24 23  1  0  0  0  0
  6  7  1  0  0  0  0
 20 21  1  1  0  0  0
 31 30  1  0  0  0  0
  7  9  1  0  0  0  0
 25 30  1  0  0  0  0
  9 11  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 30 29  1  0  0  0  0
 29 28  1  0  0  0  0
 27 25  1  0  0  0  0
 35 20  1  0  0  0  0
  9 10  1  0  0  0  0
  7  8  1  0  0  0  0
  6  5  1  0  0  0  0
  2  1  1  0  0  0  0
 35 37  1  0  0  0  0
 20 19  1  0  0  0  0
 19 18  1  0  0  0  0
 18 17  1  0  0  0  0
 17 37  1  0  0  0  0
 17 16  1  0  0  0  0
 12 13  1  0  0  0  0
 25 26  1  1  0  0  0
 27 28  1  0  0  0  0
 52 53  1  0  0  0  0
 50 51  1  0  0  0  0
 48 50  1  0  0  0  0
 28 38  1  0  0  0  0
 39 46  1  0  0  0  0
 46 27  1  0  0  0  0
 50 52  1  0  0  0  0
 46 47  1  0  0  0  0
 52  2  1  0  0  0  0
 33 34  1  0  0  0  0
  2  3  1  0  0  0  0
 35 36  1  6  0  0  0
 39 40  1  0  0  0  0
 30 89  1  6  0  0  0
 40 41  1  0  0  0  0
 22 77  1  6  0  0  0
 41 42  1  0  0  0  0
 31 90  1  1  0  0  0
 48 49  1  0  0  0  0
 11 12  1  0  0  0  0
 15 16  1  0  0  0  0
 39 38  1  0  0  0  0
  8 61  1  0  0  0  0
 49113  1  0  0  0  0
 48112  1  6  0  0  0
  2 57  1  6  0  0  0
  1 54  1  0  0  0  0
  1 55  1  0  0  0  0
  1 56  1  0  0  0  0
  4 58  1  1  0  0  0
 52116  1  1  0  0  0
 53117  1  0  0  0  0
 50114  1  6  0  0  0
 51115  1  0  0  0  0
 15 68  1  6  0  0  0
  9 62  1  1  0  0  0
 10 63  1  0  0  0  0
  7 60  1  6  0  0  0
  6 59  1  1  0  0  0
 12 65  1  0  0  0  0
 12 66  1  0  0  0  0
 11 64  1  6  0  0  0
 13 67  1  0  0  0  0
 42102  1  1  0  0  0
 43103  1  0  0  0  0
 43104  1  0  0  0  0
 43105  1  0  0  0  0
 41100  1  0  0  0  0
 41101  1  0  0  0  0
 40 98  1  0  0  0  0
 40 99  1  0  0  0  0
 44106  1  0  0  0  0
 44107  1  0  0  0  0
 33 93  1  6  0  0  0
 24 80  1  0  0  0  0
 24 81  1  0  0  0  0
 23 78  1  0  0  0  0
 23 79  1  0  0  0  0
 21 74  1  0  0  0  0
 21 75  1  0  0  0  0
 21 76  1  0  0  0  0
 32 91  1  0  0  0  0
 32 92  1  0  0  0  0
 29 87  1  0  0  0  0
 29 88  1  0  0  0  0
 19 72  1  0  0  0  0
 19 73  1  0  0  0  0
 18 70  1  0  0  0  0
 18 71  1  0  0  0  0
 17 69  1  6  0  0  0
 37 96  1  0  0  0  0
 37 97  1  0  0  0  0
 26 82  1  0  0  0  0
 26 83  1  0  0  0  0
 26 84  1  0  0  0  0
 27 85  1  6  0  0  0
 28 86  1  6  0  0  0
 46108  1  1  0  0  0
 47109  1  0  0  0  0
 47110  1  0  0  0  0
 47111  1  0  0  0  0
 34 94  1  0  0  0  0
 36 95  1  0  0  0  0
M  END

     RDKit          3D

117124  0  0  0  0  0  0  0  0999 V2000
    0.3277    6.5330    0.8695 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5746    6.7105    0.0104 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4704    7.5737    0.7218 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7163    7.7741    0.0476 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4393    6.5524   -0.0968 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0326    6.1038    1.1413 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4891    6.5890    1.1994 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5554    8.0186    1.3457 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2559    5.9449    2.3603 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6164    6.3831    2.2755 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1236    4.4227    2.2675 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7947    3.7180    3.4499 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6221    2.3068    3.3277 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7396    4.0509    2.2922 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0083    4.5561    1.1735 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6482    4.1329    1.3041 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3450    2.8849    0.6687 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0765    1.7060    1.3177 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5904    0.3435    0.8128 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0478    0.1594    0.9292 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7032    0.1167    2.4436 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5940   -1.1811    0.2332 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2728   -2.4596    0.7967 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7872   -3.7586    0.1263 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2559   -3.8767    0.1544 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2154   -4.0388    1.6222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3149   -4.9833   -0.7812 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6637   -4.4156   -1.2724 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7840   -2.9836   -0.7478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3198   -2.6145   -0.5354 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0339   -1.3130    0.1937 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6201   -0.0962   -0.4827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1807    1.2396    0.1313 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7633    1.4062    1.4190 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3651    1.3595    0.1721 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8176    1.3299   -1.2063 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8200    2.7136    0.7392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6859   -5.2843   -0.7935 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0965   -6.5988   -0.7752 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9249   -7.5292    0.1170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2909   -7.8192   -0.5002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1296   -8.3045   -1.9425 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.4851   -8.5009   -2.6127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2623   -7.3202   -2.7275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9950   -7.1317   -2.0990 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6866   -6.3523   -0.2020 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3482   -7.4224   -0.5284 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4934    8.4049   -1.3445 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9385    9.7348   -1.2669 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5214    7.5484   -2.1579 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1716    8.2206   -3.3830 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2326    7.2780   -1.3723 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4182    6.3650   -2.1204 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1686    7.4943    1.0418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3870    5.8457    0.4071 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5991    6.1381    1.8548 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0364    5.7247   -0.1027 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2812    8.4888    0.6532 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4641    6.4949    1.9957 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9899    6.3722    0.2469 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5049    8.2142    1.4802 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8451    6.3204    3.3062 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0443    6.2127    3.1343 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5741    4.0399    1.3422 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8678    3.9246    3.4869 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3427    4.0213    4.4001 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6644    2.1703    3.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4309    4.1629    0.2389 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6376    2.9599   -0.3866 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1519    1.7817    1.1176 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9819    1.7660    2.4086 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1165   -0.4318    1.3823 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9064    0.2203   -0.2310 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3406   -0.6011    2.9720 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6713   -0.1785    2.6415 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8559    1.0798    2.9374 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9281   -1.1253   -0.8143 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1138   -2.5345    1.8766 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3569   -2.3994    0.6494 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2482   -4.6222    0.6205 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1474   -3.7685   -0.9107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2935   -4.2123    1.6973 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2928   -4.8840    2.1008 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0051   -3.1669    2.2430 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3422   -5.0925   -1.6551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6957   -4.4152   -2.3697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2681   -2.3374   -1.4871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3746   -2.9283    0.1723 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1255   -2.5363   -1.5421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3628   -1.3604    1.2116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7103   -0.1850   -0.4017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3782   -0.0998   -1.5530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5834    2.0411   -0.5014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7287    1.3430    1.3171 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4180    2.0891   -1.6685 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3640    3.5252    0.1580 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4694    2.8674    1.7662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3992   -8.4826    0.2497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0729   -7.0847    1.1082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8136   -8.5737    0.0992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9051   -6.9101   -0.4740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6103   -9.2717   -1.9134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0437   -7.5602   -2.6655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0915   -9.2240   -2.0573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3622   -8.8792   -3.6329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0687   -7.7130   -3.7316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7598   -6.3512   -2.8540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7731   -6.3053    0.8861 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3097   -7.1751   -0.0661 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0338   -8.3989   -0.1470 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5138   -7.5175   -1.6065 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4421    8.4909   -1.8863 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4392   10.2172   -0.5835 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9874    6.5985   -2.4448 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1171    9.1689   -3.1389 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6604    8.2088   -1.2726 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4271    6.7122   -3.0353 H   0  0  0  0  0  0  0  0  0  0  0  0
 42 44  1  0
 44 45  1  0
 39 45  1  6
 42 43  1  0
  3  4  1  0
  4 48  1  0
  4  5  1  0
 15  6  1  0
 20 22  1  0
 35 33  1  0
 33 32  1  0
 32 31  1  0
 22 31  1  0
 22 23  1  0
 25 24  1  0
 24 23  1  0
  6  7  1  0
 20 21  1  1
 31 30  1  0
  7  9  1  0
 25 30  1  0
  9 11  1  0
 11 14  1  0
 14 15  1  0
 30 29  1  0
 29 28  1  0
 27 25  1  0
 35 20  1  0
  9 10  1  0
  7  8  1  0
  6  5  1  0
  2  1  1  0
 35 37  1  0
 20 19  1  0
 19 18  1  0
 18 17  1  0
 17 37  1  0
 17 16  1  0
 12 13  1  0
 25 26  1  1
 27 28  1  0
 52 53  1  0
 50 51  1  0
 48 50  1  0
 28 38  1  0
 39 46  1  0
 46 27  1  0
 50 52  1  0
 46 47  1  0
 52  2  1  0
 33 34  1  0
  2  3  1  0
 35 36  1  6
 39 40  1  0
 30 89  1  6
 40 41  1  0
 22 77  1  6
 41 42  1  0
 31 90  1  1
 48 49  1  0
 11 12  1  0
 15 16  1  0
 39 38  1  0
  8 61  1  0
 49113  1  0
 48112  1  6
  2 57  1  6
  1 54  1  0
  1 55  1  0
  1 56  1  0
  4 58  1  1
 52116  1  1
 53117  1  0
 50114  1  6
 51115  1  0
 15 68  1  6
  9 62  1  1
 10 63  1  0
  7 60  1  6
  6 59  1  1
 12 65  1  0
 12 66  1  0
 11 64  1  6
 13 67  1  0
 42102  1  1
 43103  1  0
 43104  1  0
 43105  1  0
 41100  1  0
 41101  1  0
 40 98  1  0
 40 99  1  0
 44106  1  0
 44107  1  0
 33 93  1  6
 24 80  1  0
 24 81  1  0
 23 78  1  0
 23 79  1  0
 21 74  1  0
 21 75  1  0
 21 76  1  0
 32 91  1  0
 32 92  1  0
 29 87  1  0
 29 88  1  0
 19 72  1  0
 19 73  1  0
 18 70  1  0
 18 71  1  0
 17 69  1  6
 37 96  1  0
 37 97  1  0
 26 82  1  0
 26 83  1  0
 26 84  1  0
 27 85  1  6
 28 86  1  6
 46108  1  1
 47109  1  0
 47110  1  0
 47111  1  0
 34 94  1  0
 36 95  1  0
M  END


  Mrv1652306212101253D          

117124  0  0  0  0            999 V2000
    0.3277    6.5330    0.8695 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5746    6.7105    0.0104 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4704    7.5737    0.7218 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7163    7.7741    0.0476 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4393    6.5524   -0.0968 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0326    6.1038    1.1413 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4891    6.5890    1.1994 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5554    8.0186    1.3457 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2559    5.9449    2.3603 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6164    6.3831    2.2755 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1236    4.4227    2.2675 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7947    3.7180    3.4499 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.6221    2.3068    3.3277 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7396    4.0509    2.2922 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0083    4.5561    1.1735 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6482    4.1329    1.3041 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3450    2.8849    0.6687 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0765    1.7060    1.3177 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5904    0.3435    0.8128 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0478    0.1594    0.9292 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7032    0.1167    2.4436 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5940   -1.1811    0.2332 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2728   -2.4596    0.7967 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7872   -3.7586    0.1263 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2559   -3.8767    0.1544 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2154   -4.0388    1.6222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3149   -4.9833   -0.7812 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6637   -4.4156   -1.2724 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7840   -2.9836   -0.7478 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3198   -2.6145   -0.5354 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0339   -1.3130    0.1937 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6201   -0.0962   -0.4827 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1807    1.2396    0.1313 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7633    1.4062    1.4190 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3651    1.3595    0.1721 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8176    1.3299   -1.2063 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8200    2.7136    0.7392 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6859   -5.2843   -0.7935 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0965   -6.5988   -0.7752 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9249   -7.5292    0.1170 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2909   -7.8192   -0.5002 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1296   -8.3045   -1.9425 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.4851   -8.5009   -2.6127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2623   -7.3202   -2.7275 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9950   -7.1317   -2.0990 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6866   -6.3523   -0.2020 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3482   -7.4224   -0.5284 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4934    8.4049   -1.3445 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9385    9.7348   -1.2669 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5214    7.5484   -2.1579 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1716    8.2206   -3.3830 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2326    7.2780   -1.3723 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4182    6.3650   -2.1204 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1686    7.4943    1.0418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3870    5.8457    0.4071 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5991    6.1381    1.8548 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0364    5.7247   -0.1027 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2812    8.4888    0.6532 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4641    6.4949    1.9957 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9899    6.3722    0.2469 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5049    8.2142    1.4802 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8451    6.3204    3.3062 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0443    6.2127    3.1343 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5741    4.0399    1.3422 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8678    3.9246    3.4869 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3427    4.0213    4.4001 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6644    2.1703    3.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4309    4.1629    0.2389 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6376    2.9599   -0.3866 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1519    1.7817    1.1176 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9819    1.7660    2.4086 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1165   -0.4318    1.3823 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9064    0.2203   -0.2310 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3406   -0.6011    2.9720 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6713   -0.1785    2.6415 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8559    1.0798    2.9374 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9281   -1.1253   -0.8143 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1138   -2.5345    1.8766 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3569   -2.3994    0.6494 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2482   -4.6222    0.6205 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1474   -3.7685   -0.9107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2935   -4.2123    1.6973 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2928   -4.8840    2.1008 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0051   -3.1669    2.2430 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3422   -5.0925   -1.6551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6957   -4.4152   -2.3697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2681   -2.3374   -1.4871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3746   -2.9283    0.1723 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1255   -2.5363   -1.5421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3628   -1.3604    1.2116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7103   -0.1850   -0.4017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3782   -0.0998   -1.5530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5834    2.0411   -0.5014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7287    1.3430    1.3171 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4180    2.0891   -1.6685 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3640    3.5252    0.1580 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4694    2.8674    1.7662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3992   -8.4826    0.2497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0729   -7.0847    1.1082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8136   -8.5737    0.0992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9051   -6.9101   -0.4740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6103   -9.2717   -1.9134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0437   -7.5602   -2.6655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0915   -9.2240   -2.0573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3622   -8.8792   -3.6329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0687   -7.7130   -3.7316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7598   -6.3512   -2.8540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7731   -6.3053    0.8861 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3097   -7.1751   -0.0661 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0338   -8.3989   -0.1470 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5138   -7.5175   -1.6065 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4421    8.4909   -1.8863 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4392   10.2172   -0.5835 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9874    6.5985   -2.4448 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1171    9.1689   -3.1389 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6604    8.2088   -1.2726 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4271    6.7122   -3.0353 H   0  0  0  0  0  0  0  0  0  0  0  0
 42 44  1  0  0  0  0
 44 45  1  0  0  0  0
 39 45  1  6  0  0  0
 42 43  1  0  0  0  0
  3  4  1  0  0  0  0
  4 48  1  0  0  0  0
  4  5  1  0  0  0  0
 15  6  1  0  0  0  0
 20 22  1  0  0  0  0
 35 33  1  0  0  0  0
 33 32  1  0  0  0  0
 32 31  1  0  0  0  0
 22 31  1  0  0  0  0
 22 23  1  0  0  0  0
 25 24  1  0  0  0  0
 24 23  1  0  0  0  0
  6  7  1  0  0  0  0
 20 21  1  1  0  0  0
 31 30  1  0  0  0  0
  7  9  1  0  0  0  0
 25 30  1  0  0  0  0
  9 11  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 30 29  1  0  0  0  0
 29 28  1  0  0  0  0
 27 25  1  0  0  0  0
 35 20  1  0  0  0  0
  9 10  1  0  0  0  0
  7  8  1  0  0  0  0
  6  5  1  0  0  0  0
  2  1  1  0  0  0  0
 35 37  1  0  0  0  0
 20 19  1  0  0  0  0
 19 18  1  0  0  0  0
 18 17  1  0  0  0  0
 17 37  1  0  0  0  0
 17 16  1  0  0  0  0
 12 13  1  0  0  0  0
 25 26  1  1  0  0  0
 27 28  1  0  0  0  0
 52 53  1  0  0  0  0
 50 51  1  0  0  0  0
 48 50  1  0  0  0  0
 28 38  1  0  0  0  0
 39 46  1  0  0  0  0
 46 27  1  0  0  0  0
 50 52  1  0  0  0  0
 46 47  1  0  0  0  0
 52  2  1  0  0  0  0
 33 34  1  0  0  0  0
  2  3  1  0  0  0  0
 35 36  1  6  0  0  0
 39 40  1  0  0  0  0
 30 89  1  6  0  0  0
 40 41  1  0  0  0  0
 22 77  1  6  0  0  0
 41 42  1  0  0  0  0
 31 90  1  1  0  0  0
 48 49  1  0  0  0  0
 11 12  1  0  0  0  0
 15 16  1  0  0  0  0
 39 38  1  0  0  0  0
  8 61  1  0  0  0  0
 49113  1  0  0  0  0
 48112  1  6  0  0  0
  2 57  1  6  0  0  0
  1 54  1  0  0  0  0
  1 55  1  0  0  0  0
  1 56  1  0  0  0  0
  4 58  1  1  0  0  0
 52116  1  1  0  0  0
 53117  1  0  0  0  0
 50114  1  6  0  0  0
 51115  1  0  0  0  0
 15 68  1  6  0  0  0
  9 62  1  1  0  0  0
 10 63  1  0  0  0  0
  7 60  1  6  0  0  0
  6 59  1  1  0  0  0
 12 65  1  0  0  0  0
 12 66  1  0  0  0  0
 11 64  1  6  0  0  0
 13 67  1  0  0  0  0
 42102  1  1  0  0  0
 43103  1  0  0  0  0
 43104  1  0  0  0  0
 43105  1  0  0  0  0
 41100  1  0  0  0  0
 41101  1  0  0  0  0
 40 98  1  0  0  0  0
 40 99  1  0  0  0  0
 44106  1  0  0  0  0
 44107  1  0  0  0  0
 33 93  1  6  0  0  0
 24 80  1  0  0  0  0
 24 81  1  0  0  0  0
 23 78  1  0  0  0  0
 23 79  1  0  0  0  0
 21 74  1  0  0  0  0
 21 75  1  0  0  0  0
 21 76  1  0  0  0  0
 32 91  1  0  0  0  0
 32 92  1  0  0  0  0
 29 87  1  0  0  0  0
 29 88  1  0  0  0  0
 19 72  1  0  0  0  0
 19 73  1  0  0  0  0
 18 70  1  0  0  0  0
 18 71  1  0  0  0  0
 17 69  1  6  0  0  0
 37 96  1  0  0  0  0
 37 97  1  0  0  0  0
 26 82  1  0  0  0  0
 26 83  1  0  0  0  0
 26 84  1  0  0  0  0
 27 85  1  6  0  0  0
 28 86  1  6  0  0  0
 46108  1  1  0  0  0
 47109  1  0  0  0  0
 47110  1  0  0  0  0
 47111  1  0  0  0  0
 34 94  1  0  0  0  0
 36 95  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0041527

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(O[C@@]2([H])C([H])([H])C([H])([H])[C@]3(C([H])([H])[H])[C@@]4([H])C([H])([H])C([H])([H])[C@@]5(C([H])([H])[H])[C@@]([H])(C([H])([H])[C@]6([H])O[C@@]7(OC([H])([H])[C@]([H])(C([H])([H])[H])C([H])([H])C7([H])[H])[C@@]([H])(C([H])([H])[H])[C@]56[H])[C@]4([H])C([H])([H])[C@@]([H])(O[H])[C@@]3(O[H])C2([H])[H])[C@]([H])(O[C@]2([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]2([H])O[H])[C@@]([H])(O[H])[C@]1([H])O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C39H64O14/c1-17-6-11-39(48-16-17)18(2)27-24(53-39)13-23-21-12-26(41)38(47)14-20(7-10-37(38,5)22(21)8-9-36(23,27)4)50-35-33(31(45)29(43)25(15-40)51-35)52-34-32(46)30(44)28(42)19(3)49-34/h17-35,40-47H,6-16H2,1-5H3/t17-,18+,19+,20+,21-,22+,23+,24+,25-,26-,27+,28+,29-,30-,31+,32-,33-,34+,35-,36+,37-,38+,39-/m1/s1

> <INCHI_KEY>
QRVBWKXOMORLNV-RNZYHBJASA-N

> <FORMULA>
C39H64O14

> <MOLECULAR_WEIGHT>
756.927

> <EXACT_MASS>
756.429606741

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
117

> <JCHEM_AVERAGE_POLARIZABILITY>
83.44948256435704

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R,4R,5R,6S)-2-{[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(1'S,2R,2'S,4'S,5R,7'S,8'R,9'S,12'S,13'R,16'S,18'R,19'R)-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosane]-18',19'-dioloxy]oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol

> <ALOGPS_LOGP>
0.37

> <JCHEM_LOGP>
0.5311262326666665

> <ALOGPS_LOGS>
-3.15

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.64405574010014

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.073245527494672

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810837669181893

> <JCHEM_POLAR_SURFACE_AREA>
217.21999999999997

> <JCHEM_REFRACTIVITY>
185.5448

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.32e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4R,5R,6S)-2-{[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(1'S,2R,2'S,4'S,5R,7'S,8'R,9'S,12'S,13'R,16'S,18'R,19'R)-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosane]-18',19'-dioloxy]oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

117124  0  0  0  0  0  0  0  0999 V2000
    0.3277    6.5330    0.8695 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5746    6.7105    0.0104 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4704    7.5737    0.7218 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7163    7.7741    0.0476 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4393    6.5524   -0.0968 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0326    6.1038    1.1413 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4891    6.5890    1.1994 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5554    8.0186    1.3457 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2559    5.9449    2.3603 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6164    6.3831    2.2755 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1236    4.4227    2.2675 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7947    3.7180    3.4499 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6221    2.3068    3.3277 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7396    4.0509    2.2922 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0083    4.5561    1.1735 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6482    4.1329    1.3041 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3450    2.8849    0.6687 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0765    1.7060    1.3177 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5904    0.3435    0.8128 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0478    0.1594    0.9292 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7032    0.1167    2.4436 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5940   -1.1811    0.2332 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2728   -2.4596    0.7967 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7872   -3.7586    0.1263 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2559   -3.8767    0.1544 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2154   -4.0388    1.6222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3149   -4.9833   -0.7812 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6637   -4.4156   -1.2724 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7840   -2.9836   -0.7478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3198   -2.6145   -0.5354 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0339   -1.3130    0.1937 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6201   -0.0962   -0.4827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1807    1.2396    0.1313 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7633    1.4062    1.4190 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3651    1.3595    0.1721 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8176    1.3299   -1.2063 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8200    2.7136    0.7392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6859   -5.2843   -0.7935 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0965   -6.5988   -0.7752 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9249   -7.5292    0.1170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2909   -7.8192   -0.5002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1296   -8.3045   -1.9425 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.4851   -8.5009   -2.6127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2623   -7.3202   -2.7275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9950   -7.1317   -2.0990 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6866   -6.3523   -0.2020 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3482   -7.4224   -0.5284 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4934    8.4049   -1.3445 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9385    9.7348   -1.2669 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5214    7.5484   -2.1579 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1716    8.2206   -3.3830 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2326    7.2780   -1.3723 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4182    6.3650   -2.1204 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1686    7.4943    1.0418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3870    5.8457    0.4071 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5991    6.1381    1.8548 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0364    5.7247   -0.1027 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2812    8.4888    0.6532 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4641    6.4949    1.9957 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9899    6.3722    0.2469 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5049    8.2142    1.4802 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8451    6.3204    3.3062 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0443    6.2127    3.1343 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5741    4.0399    1.3422 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8678    3.9246    3.4869 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3427    4.0213    4.4001 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6644    2.1703    3.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4309    4.1629    0.2389 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6376    2.9599   -0.3866 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1519    1.7817    1.1176 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9819    1.7660    2.4086 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1165   -0.4318    1.3823 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9064    0.2203   -0.2310 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3406   -0.6011    2.9720 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6713   -0.1785    2.6415 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8559    1.0798    2.9374 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9281   -1.1253   -0.8143 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1138   -2.5345    1.8766 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3569   -2.3994    0.6494 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2482   -4.6222    0.6205 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1474   -3.7685   -0.9107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2935   -4.2123    1.6973 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2928   -4.8840    2.1008 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0051   -3.1669    2.2430 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3422   -5.0925   -1.6551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6957   -4.4152   -2.3697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2681   -2.3374   -1.4871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3746   -2.9283    0.1723 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1255   -2.5363   -1.5421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3628   -1.3604    1.2116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7103   -0.1850   -0.4017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3782   -0.0998   -1.5530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5834    2.0411   -0.5014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7287    1.3430    1.3171 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4180    2.0891   -1.6685 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3640    3.5252    0.1580 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4694    2.8674    1.7662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3992   -8.4826    0.2497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0729   -7.0847    1.1082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8136   -8.5737    0.0992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9051   -6.9101   -0.4740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6103   -9.2717   -1.9134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0437   -7.5602   -2.6655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0915   -9.2240   -2.0573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3622   -8.8792   -3.6329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0687   -7.7130   -3.7316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7598   -6.3512   -2.8540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7731   -6.3053    0.8861 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3097   -7.1751   -0.0661 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0338   -8.3989   -0.1470 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5138   -7.5175   -1.6065 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4421    8.4909   -1.8863 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4392   10.2172   -0.5835 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9874    6.5985   -2.4448 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1171    9.1689   -3.1389 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6604    8.2088   -1.2726 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4271    6.7122   -3.0353 H   0  0  0  0  0  0  0  0  0  0  0  0
 42 44  1  0
 44 45  1  0
 39 45  1  6
 42 43  1  0
  3  4  1  0
  4 48  1  0
  4  5  1  0
 15  6  1  0
 20 22  1  0
 35 33  1  0
 33 32  1  0
 32 31  1  0
 22 31  1  0
 22 23  1  0
 25 24  1  0
 24 23  1  0
  6  7  1  0
 20 21  1  1
 31 30  1  0
  7  9  1  0
 25 30  1  0
  9 11  1  0
 11 14  1  0
 14 15  1  0
 30 29  1  0
 29 28  1  0
 27 25  1  0
 35 20  1  0
  9 10  1  0
  7  8  1  0
  6  5  1  0
  2  1  1  0
 35 37  1  0
 20 19  1  0
 19 18  1  0
 18 17  1  0
 17 37  1  0
 17 16  1  0
 12 13  1  0
 25 26  1  1
 27 28  1  0
 52 53  1  0
 50 51  1  0
 48 50  1  0
 28 38  1  0
 39 46  1  0
 46 27  1  0
 50 52  1  0
 46 47  1  0
 52  2  1  0
 33 34  1  0
  2  3  1  0
 35 36  1  6
 39 40  1  0
 30 89  1  6
 40 41  1  0
 22 77  1  6
 41 42  1  0
 31 90  1  1
 48 49  1  0
 11 12  1  0
 15 16  1  0
 39 38  1  0
  8 61  1  0
 49113  1  0
 48112  1  6
  2 57  1  6
  1 54  1  0
  1 55  1  0
  1 56  1  0
  4 58  1  1
 52116  1  1
 53117  1  0
 50114  1  6
 51115  1  0
 15 68  1  6
  9 62  1  1
 10 63  1  0
  7 60  1  6
  6 59  1  1
 12 65  1  0
 12 66  1  0
 11 64  1  6
 13 67  1  0
 42102  1  1
 43103  1  0
 43104  1  0
 43105  1  0
 41100  1  0
 41101  1  0
 40 98  1  0
 40 99  1  0
 44106  1  0
 44107  1  0
 33 93  1  6
 24 80  1  0
 24 81  1  0
 23 78  1  0
 23 79  1  0
 21 74  1  0
 21 75  1  0
 21 76  1  0
 32 91  1  0
 32 92  1  0
 29 87  1  0
 29 88  1  0
 19 72  1  0
 19 73  1  0
 18 70  1  0
 18 71  1  0
 17 69  1  6
 37 96  1  0
 37 97  1  0
 26 82  1  0
 26 83  1  0
 26 84  1  0
 27 85  1  6
 28 86  1  6
 46108  1  1
 47109  1  0
 47110  1  0
 47111  1  0
 34 94  1  0
 36 95  1  0
M  END

HEADER    PROTEIN                                 21-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-JUN-21         0                                  
HETATM    1  C   UNK     0       0.328   6.533   0.870  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.575   6.710   0.010  0.00  0.00           C+0
HETATM    3  O   UNK     0       2.470   7.574   0.722  0.00  0.00           O+0
HETATM    4  C   UNK     0       3.716   7.774   0.048  0.00  0.00           C+0
HETATM    5  O   UNK     0       4.439   6.552  -0.097  0.00  0.00           O+0
HETATM    6  C   UNK     0       5.033   6.104   1.141  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.489   6.589   1.199  0.00  0.00           C+0
HETATM    8  O   UNK     0       6.555   8.019   1.346  0.00  0.00           O+0
HETATM    9  C   UNK     0       7.256   5.945   2.360  0.00  0.00           C+0
HETATM   10  O   UNK     0       8.616   6.383   2.276  0.00  0.00           O+0
HETATM   11  C   UNK     0       7.124   4.423   2.268  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.795   3.718   3.450  0.00  0.00           C+0
HETATM   13  O   UNK     0       7.622   2.307   3.328  0.00  0.00           O+0
HETATM   14  O   UNK     0       5.740   4.051   2.292  0.00  0.00           O+0
HETATM   15  C   UNK     0       5.008   4.556   1.174  0.00  0.00           C+0
HETATM   16  O   UNK     0       3.648   4.133   1.304  0.00  0.00           O+0
HETATM   17  C   UNK     0       3.345   2.885   0.669  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.077   1.706   1.318  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.590   0.344   0.813  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.048   0.159   0.929  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.703   0.117   2.444  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.594  -1.181   0.233  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.273  -2.460   0.797  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.787  -3.759   0.126  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.256  -3.877   0.154  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.215  -4.039   1.622  0.00  0.00           C+0
HETATM   27  C   UNK     0      -0.315  -4.983  -0.781  0.00  0.00           C+0
HETATM   28  C   UNK     0      -1.664  -4.416  -1.272  0.00  0.00           C+0
HETATM   29  C   UNK     0      -1.784  -2.984  -0.748  0.00  0.00           C+0
HETATM   30  C   UNK     0      -0.320  -2.615  -0.535  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.034  -1.313   0.194  0.00  0.00           C+0
HETATM   32  C   UNK     0      -0.620  -0.096  -0.483  0.00  0.00           C+0
HETATM   33  C   UNK     0      -0.181   1.240   0.131  0.00  0.00           C+0
HETATM   34  O   UNK     0      -0.763   1.406   1.419  0.00  0.00           O+0
HETATM   35  C   UNK     0       1.365   1.359   0.172  0.00  0.00           C+0
HETATM   36  O   UNK     0       1.818   1.330  -1.206  0.00  0.00           O+0
HETATM   37  C   UNK     0       1.820   2.714   0.739  0.00  0.00           C+0
HETATM   38  O   UNK     0      -2.686  -5.284  -0.794  0.00  0.00           O+0
HETATM   39  C   UNK     0      -2.096  -6.599  -0.775  0.00  0.00           C+0
HETATM   40  C   UNK     0      -2.925  -7.529   0.117  0.00  0.00           C+0
HETATM   41  C   UNK     0      -4.291  -7.819  -0.500  0.00  0.00           C+0
HETATM   42  C   UNK     0      -4.130  -8.305  -1.942  0.00  0.00           C+0
HETATM   43  C   UNK     0      -5.485  -8.501  -2.613  0.00  0.00           C+0
HETATM   44  C   UNK     0      -3.262  -7.320  -2.728  0.00  0.00           C+0
HETATM   45  O   UNK     0      -1.995  -7.132  -2.099  0.00  0.00           O+0
HETATM   46  C   UNK     0      -0.687  -6.352  -0.202  0.00  0.00           C+0
HETATM   47  C   UNK     0       0.348  -7.422  -0.528  0.00  0.00           C+0
HETATM   48  C   UNK     0       3.493   8.405  -1.345  0.00  0.00           C+0
HETATM   49  O   UNK     0       2.938   9.735  -1.267  0.00  0.00           O+0
HETATM   50  C   UNK     0       2.521   7.548  -2.158  0.00  0.00           C+0
HETATM   51  O   UNK     0       2.172   8.221  -3.383  0.00  0.00           O+0
HETATM   52  C   UNK     0       1.233   7.278  -1.372  0.00  0.00           C+0
HETATM   53  O   UNK     0       0.418   6.365  -2.120  0.00  0.00           O+0
HETATM   54  H   UNK     0      -0.169   7.494   1.042  0.00  0.00           H+0
HETATM   55  H   UNK     0      -0.387   5.846   0.407  0.00  0.00           H+0
HETATM   56  H   UNK     0       0.599   6.138   1.855  0.00  0.00           H+0
HETATM   57  H   UNK     0       2.036   5.725  -0.103  0.00  0.00           H+0
HETATM   58  H   UNK     0       4.281   8.489   0.653  0.00  0.00           H+0
HETATM   59  H   UNK     0       4.464   6.495   1.996  0.00  0.00           H+0
HETATM   60  H   UNK     0       6.990   6.372   0.247  0.00  0.00           H+0
HETATM   61  H   UNK     0       7.505   8.214   1.480  0.00  0.00           H+0
HETATM   62  H   UNK     0       6.845   6.320   3.306  0.00  0.00           H+0
HETATM   63  H   UNK     0       9.044   6.213   3.134  0.00  0.00           H+0
HETATM   64  H   UNK     0       7.574   4.040   1.342  0.00  0.00           H+0
HETATM   65  H   UNK     0       8.868   3.925   3.487  0.00  0.00           H+0
HETATM   66  H   UNK     0       7.343   4.021   4.400  0.00  0.00           H+0
HETATM   67  H   UNK     0       6.664   2.170   3.185  0.00  0.00           H+0
HETATM   68  H   UNK     0       5.431   4.163   0.239  0.00  0.00           H+0
HETATM   69  H   UNK     0       3.638   2.960  -0.387  0.00  0.00           H+0
HETATM   70  H   UNK     0       5.152   1.782   1.118  0.00  0.00           H+0
HETATM   71  H   UNK     0       3.982   1.766   2.409  0.00  0.00           H+0
HETATM   72  H   UNK     0       4.117  -0.432   1.382  0.00  0.00           H+0
HETATM   73  H   UNK     0       3.906   0.220  -0.231  0.00  0.00           H+0
HETATM   74  H   UNK     0       2.341  -0.601   2.972  0.00  0.00           H+0
HETATM   75  H   UNK     0       0.671  -0.179   2.642  0.00  0.00           H+0
HETATM   76  H   UNK     0       1.856   1.080   2.937  0.00  0.00           H+0
HETATM   77  H   UNK     0       1.928  -1.125  -0.814  0.00  0.00           H+0
HETATM   78  H   UNK     0       2.114  -2.535   1.877  0.00  0.00           H+0
HETATM   79  H   UNK     0       3.357  -2.399   0.649  0.00  0.00           H+0
HETATM   80  H   UNK     0       2.248  -4.622   0.621  0.00  0.00           H+0
HETATM   81  H   UNK     0       2.147  -3.769  -0.911  0.00  0.00           H+0
HETATM   82  H   UNK     0      -1.294  -4.212   1.697  0.00  0.00           H+0
HETATM   83  H   UNK     0       0.293  -4.884   2.101  0.00  0.00           H+0
HETATM   84  H   UNK     0       0.005  -3.167   2.243  0.00  0.00           H+0
HETATM   85  H   UNK     0       0.342  -5.093  -1.655  0.00  0.00           H+0
HETATM   86  H   UNK     0      -1.696  -4.415  -2.370  0.00  0.00           H+0
HETATM   87  H   UNK     0      -2.268  -2.337  -1.487  0.00  0.00           H+0
HETATM   88  H   UNK     0      -2.375  -2.928   0.172  0.00  0.00           H+0
HETATM   89  H   UNK     0       0.126  -2.536  -1.542  0.00  0.00           H+0
HETATM   90  H   UNK     0      -0.363  -1.360   1.212  0.00  0.00           H+0
HETATM   91  H   UNK     0      -1.710  -0.185  -0.402  0.00  0.00           H+0
HETATM   92  H   UNK     0      -0.378  -0.100  -1.553  0.00  0.00           H+0
HETATM   93  H   UNK     0      -0.583   2.041  -0.501  0.00  0.00           H+0
HETATM   94  H   UNK     0      -1.729   1.343   1.317  0.00  0.00           H+0
HETATM   95  H   UNK     0       1.418   2.089  -1.669  0.00  0.00           H+0
HETATM   96  H   UNK     0       1.364   3.525   0.158  0.00  0.00           H+0
HETATM   97  H   UNK     0       1.469   2.867   1.766  0.00  0.00           H+0
HETATM   98  H   UNK     0      -2.399  -8.483   0.250  0.00  0.00           H+0
HETATM   99  H   UNK     0      -3.073  -7.085   1.108  0.00  0.00           H+0
HETATM  100  H   UNK     0      -4.814  -8.574   0.099  0.00  0.00           H+0
HETATM  101  H   UNK     0      -4.905  -6.910  -0.474  0.00  0.00           H+0
HETATM  102  H   UNK     0      -3.610  -9.272  -1.913  0.00  0.00           H+0
HETATM  103  H   UNK     0      -6.044  -7.560  -2.666  0.00  0.00           H+0
HETATM  104  H   UNK     0      -6.091  -9.224  -2.057  0.00  0.00           H+0
HETATM  105  H   UNK     0      -5.362  -8.879  -3.633  0.00  0.00           H+0
HETATM  106  H   UNK     0      -3.069  -7.713  -3.732  0.00  0.00           H+0
HETATM  107  H   UNK     0      -3.760  -6.351  -2.854  0.00  0.00           H+0
HETATM  108  H   UNK     0      -0.773  -6.305   0.886  0.00  0.00           H+0
HETATM  109  H   UNK     0       1.310  -7.175  -0.066  0.00  0.00           H+0
HETATM  110  H   UNK     0       0.034  -8.399  -0.147  0.00  0.00           H+0
HETATM  111  H   UNK     0       0.514  -7.518  -1.607  0.00  0.00           H+0
HETATM  112  H   UNK     0       4.442   8.491  -1.886  0.00  0.00           H+0
HETATM  113  H   UNK     0       3.439  10.217  -0.584  0.00  0.00           H+0
HETATM  114  H   UNK     0       2.987   6.598  -2.445  0.00  0.00           H+0
HETATM  115  H   UNK     0       2.117   9.169  -3.139  0.00  0.00           H+0
HETATM  116  H   UNK     0       0.660   8.209  -1.273  0.00  0.00           H+0
HETATM  117  H   UNK     0       0.427   6.712  -3.035  0.00  0.00           H+0
CONECT    1    2   54   55   56                                             
CONECT    2    1   52    3   57                                             
CONECT    3    4    2                                                       
CONECT    4    3   48    5   58                                             
CONECT    5    4    6                                                       
CONECT    6   15    7    5   59                                             
CONECT    7    6    9    8   60                                             
CONECT    8    7   61                                                       
CONECT    9    7   11   10   62                                             
CONECT   10    9   63                                                       
CONECT   11    9   14   12   64                                             
CONECT   12   13   11   65   66                                             
CONECT   13   12   67                                                       
CONECT   14   11   15                                                       
CONECT   15    6   14   16   68                                             
CONECT   16   17   15                                                       
CONECT   17   18   37   16   69                                             
CONECT   18   19   17   70   71                                             
CONECT   19   20   18   72   73                                             
CONECT   20   22   21   35   19                                             
CONECT   21   20   74   75   76                                             
CONECT   22   20   31   23   77                                             
CONECT   23   22   24   78   79                                             
CONECT   24   25   23   80   81                                             
CONECT   25   24   30   27   26                                             
CONECT   26   25   82   83   84                                             
CONECT   27   25   28   46   85                                             
CONECT   28   29   27   38   86                                             
CONECT   29   30   28   87   88                                             
CONECT   30   31   25   29   89                                             
CONECT   31   32   22   30   90                                             
CONECT   32   33   31   91   92                                             
CONECT   33   35   32   34   93                                             
CONECT   34   33   94                                                       
CONECT   35   33   20   37   36                                             
CONECT   36   35   95                                                       
CONECT   37   35   17   96   97                                             
CONECT   38   28   39                                                       
CONECT   39   45   46   40   38                                             
CONECT   40   39   41   98   99                                             
CONECT   41   40   42  100  101                                             
CONECT   42   44   43   41  102                                             
CONECT   43   42  103  104  105                                             
CONECT   44   42   45  106  107                                             
CONECT   45   44   39                                                       
CONECT   46   39   27   47  108                                             
CONECT   47   46  109  110  111                                             
CONECT   48    4   50   49  112                                             
CONECT   49   48  113                                                       
CONECT   50   51   48   52  114                                             
CONECT   51   50  115                                                       
CONECT   52   53   50    2  116                                             
CONECT   53   52  117                                                       
CONECT   54    1                                                            
CONECT   55    1                                                            
CONECT   56    1                                                            
CONECT   57    2                                                            
CONECT   58    4                                                            
CONECT   59    6                                                            
CONECT   60    7                                                            
CONECT   61    8                                                            
CONECT   62    9                                                            
CONECT   63   10                                                            
CONECT   64   11                                                            
CONECT   65   12                                                            
CONECT   66   12                                                            
CONECT   67   13                                                            
CONECT   68   15                                                            
CONECT   69   17                                                            
CONECT   70   18                                                            
CONECT   71   18                                                            
CONECT   72   19                                                            
CONECT   73   19                                                            
CONECT   74   21                                                            
CONECT   75   21                                                            
CONECT   76   21                                                            
CONECT   77   22                                                            
CONECT   78   23                                                            
CONECT   79   23                                                            
CONECT   80   24                                                            
CONECT   81   24                                                            
CONECT   82   26                                                            
CONECT   83   26                                                            
CONECT   84   26                                                            
CONECT   85   27                                                            
CONECT   86   28                                                            
CONECT   87   29                                                            
CONECT   88   29                                                            
CONECT   89   30                                                            
CONECT   90   31                                                            
CONECT   91   32                                                            
CONECT   92   32                                                            
CONECT   93   33                                                            
CONECT   94   34                                                            
CONECT   95   36                                                            
CONECT   96   37                                                            
CONECT   97   37                                                            
CONECT   98   40                                                            
CONECT   99   40                                                            
CONECT  100   41                                                            
CONECT  101   41                                                            
CONECT  102   42                                                            
CONECT  103   43                                                            
CONECT  104   43                                                            
CONECT  105   43                                                            
CONECT  106   44                                                            
CONECT  107   44                                                            
CONECT  108   46                                                            
CONECT  109   47                                                            
CONECT  110   47                                                            
CONECT  111   47                                                            
CONECT  112   48                                                            
CONECT  113   49                                                            
CONECT  114   50                                                            
CONECT  115   51                                                            
CONECT  116   52                                                            
CONECT  117   53                                                            
MASTER        0    0    0    0    0    0    0    0  117    0  248    0
END

RDKit          3D

117124  0  0  0  0  0  0  0  0999 V2000
    0.3277    6.5330    0.8695 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5746    6.7105    0.0104 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4704    7.5737    0.7218 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7163    7.7741    0.0476 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4393    6.5524   -0.0968 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0326    6.1038    1.1413 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4891    6.5890    1.1994 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5554    8.0186    1.3457 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2559    5.9449    2.3603 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6164    6.3831    2.2755 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1236    4.4227    2.2675 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7947    3.7180    3.4499 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6221    2.3068    3.3277 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7396    4.0509    2.2922 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0083    4.5561    1.1735 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6482    4.1329    1.3041 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3450    2.8849    0.6687 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0765    1.7060    1.3177 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5904    0.3435    0.8128 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0478    0.1594    0.9292 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7032    0.1167    2.4436 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5940   -1.1811    0.2332 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2728   -2.4596    0.7967 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7872   -3.7586    0.1263 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2559   -3.8767    0.1544 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2154   -4.0388    1.6222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3149   -4.9833   -0.7812 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6637   -4.4156   -1.2724 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7840   -2.9836   -0.7478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3198   -2.6145   -0.5354 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0339   -1.3130    0.1937 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6201   -0.0962   -0.4827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1807    1.2396    0.1313 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7633    1.4062    1.4190 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3651    1.3595    0.1721 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8176    1.3299   -1.2063 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8200    2.7136    0.7392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6859   -5.2843   -0.7935 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0965   -6.5988   -0.7752 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9249   -7.5292    0.1170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2909   -7.8192   -0.5002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1296   -8.3045   -1.9425 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.4851   -8.5009   -2.6127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2623   -7.3202   -2.7275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9950   -7.1317   -2.0990 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6866   -6.3523   -0.2020 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3482   -7.4224   -0.5284 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4934    8.4049   -1.3445 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9385    9.7348   -1.2669 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5214    7.5484   -2.1579 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1716    8.2206   -3.3830 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2326    7.2780   -1.3723 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4182    6.3650   -2.1204 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1686    7.4943    1.0418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3870    5.8457    0.4071 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5991    6.1381    1.8548 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0364    5.7247   -0.1027 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2812    8.4888    0.6532 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4641    6.4949    1.9957 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9899    6.3722    0.2469 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5049    8.2142    1.4802 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8451    6.3204    3.3062 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0443    6.2127    3.1343 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5741    4.0399    1.3422 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8678    3.9246    3.4869 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3427    4.0213    4.4001 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6644    2.1703    3.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4309    4.1629    0.2389 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6376    2.9599   -0.3866 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1519    1.7817    1.1176 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9819    1.7660    2.4086 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1165   -0.4318    1.3823 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9064    0.2203   -0.2310 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3406   -0.6011    2.9720 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6713   -0.1785    2.6415 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8559    1.0798    2.9374 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9281   -1.1253   -0.8143 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1138   -2.5345    1.8766 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3569   -2.3994    0.6494 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2482   -4.6222    0.6205 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1474   -3.7685   -0.9107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2935   -4.2123    1.6973 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2928   -4.8840    2.1008 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0051   -3.1669    2.2430 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3422   -5.0925   -1.6551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6957   -4.4152   -2.3697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2681   -2.3374   -1.4871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3746   -2.9283    0.1723 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1255   -2.5363   -1.5421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3628   -1.3604    1.2116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7103   -0.1850   -0.4017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3782   -0.0998   -1.5530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5834    2.0411   -0.5014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7287    1.3430    1.3171 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4180    2.0891   -1.6685 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3640    3.5252    0.1580 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4694    2.8674    1.7662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3992   -8.4826    0.2497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0729   -7.0847    1.1082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8136   -8.5737    0.0992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9051   -6.9101   -0.4740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6103   -9.2717   -1.9134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0437   -7.5602   -2.6655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0915   -9.2240   -2.0573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3622   -8.8792   -3.6329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0687   -7.7130   -3.7316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7598   -6.3512   -2.8540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7731   -6.3053    0.8861 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3097   -7.1751   -0.0661 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0338   -8.3989   -0.1470 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5138   -7.5175   -1.6065 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4421    8.4909   -1.8863 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4392   10.2172   -0.5835 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9874    6.5985   -2.4448 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1171    9.1689   -3.1389 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6604    8.2088   -1.2726 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4271    6.7122   -3.0353 H   0  0  0  0  0  0  0  0  0  0  0  0
 42 44  1  0
 44 45  1  0
 39 45  1  6
 42 43  1  0
  3  4  1  0
  4 48  1  0
  4  5  1  0
 15  6  1  0
 20 22  1  0
 35 33  1  0
 33 32  1  0
 32 31  1  0
 22 31  1  0
 22 23  1  0
 25 24  1  0
 24 23  1  0
  6  7  1  0
 20 21  1  1
 31 30  1  0
  7  9  1  0
 25 30  1  0
  9 11  1  0
 11 14  1  0
 14 15  1  0
 30 29  1  0
 29 28  1  0
 27 25  1  0
 35 20  1  0
  9 10  1  0
  7  8  1  0
  6  5  1  0
  2  1  1  0
 35 37  1  0
 20 19  1  0
 19 18  1  0
 18 17  1  0
 17 37  1  0
 17 16  1  0
 12 13  1  0
 25 26  1  1
 27 28  1  0
 52 53  1  0
 50 51  1  0
 48 50  1  0
 28 38  1  0
 39 46  1  0
 46 27  1  0
 50 52  1  0
 46 47  1  0
 52  2  1  0
 33 34  1  0
  2  3  1  0
 35 36  1  6
 39 40  1  0
 30 89  1  6
 40 41  1  0
 22 77  1  6
 41 42  1  0
 31 90  1  1
 48 49  1  0
 11 12  1  0
 15 16  1  0
 39 38  1  0
  8 61  1  0
 49113  1  0
 48112  1  6
  2 57  1  6
  1 54  1  0
  1 55  1  0
  1 56  1  0
  4 58  1  1
 52116  1  1
 53117  1  0
 50114  1  6
 51115  1  0
 15 68  1  6
  9 62  1  1
 10 63  1  0
  7 60  1  6
  6 59  1  1
 12 65  1  0
 12 66  1  0
 11 64  1  6
 13 67  1  0
 42102  1  1
 43103  1  0
 43104  1  0
 43105  1  0
 41100  1  0
 41101  1  0
 40 98  1  0
 40 99  1  0
 44106  1  0
 44107  1  0
 33 93  1  6
 24 80  1  0
 24 81  1  0
 23 78  1  0
 23 79  1  0
 21 74  1  0
 21 75  1  0
 21 76  1  0
 32 91  1  0
 32 92  1  0
 29 87  1  0
 29 88  1  0
 19 72  1  0
 19 73  1  0
 18 70  1  0
 18 71  1  0
 17 69  1  6
 37 96  1  0
 37 97  1  0
 26 82  1  0
 26 83  1  0
 26 84  1  0
 27 85  1  6
 28 86  1  6
 46108  1  1
 47109  1  0
 47110  1  0
 47111  1  0
 34 94  1  0
 36 95  1  0
M  END

View in JSmol

Synonyms

Value	Source
[(25R)-5a,6b-Dihydroxyspirostane-3b-yl]2-O-(a-L-rhamnopyranosyl)-b-D-glucopyranoside	Generator
[(25R)-5Α,6β-dihydroxyspirostane-3β-yl]2-O-(α-L-rhamnopyranosyl)-β-D-glucopyranoside	Generator

Chemical Formula

C₃₉H₆₄O₁₄

Average Mass

756.9270 Da

Monoisotopic Mass

756.42961 Da

IUPAC Name

(2S,3R,4R,5R,6S)-2-{[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(1'S,2R,2'S,4'S,5R,7'S,8'R,9'S,12'S,13'R,16'S,18'R,19'R)-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosane]-18',19'-dioloxy]oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol

Traditional Name

CAS Registry Number

Not Available

SMILES

[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(O[C@@]2([H])C([H])([H])C([H])([H])[C@]3(C([H])([H])[H])[C@@]4([H])C([H])([H])C([H])([H])[C@@]5(C([H])([H])[H])[C@@]([H])(C([H])([H])[C@]6([H])O[C@@]7(OC([H])([H])[C@]([H])(C([H])([H])[H])C([H])([H])C7([H])[H])[C@@]([H])(C([H])([H])[H])[C@]56[H])[C@]4([H])C([H])([H])[C@@]([H])(O[H])[C@@]3(O[H])C2([H])[H])[C@]([H])(O[C@]2([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]2([H])O[H])[C@@]([H])(O[H])[C@]1([H])O[H]

InChI Identifier

InChI=1S/C39H64O14/c1-17-6-11-39(48-16-17)18(2)27-24(53-39)13-23-21-12-26(41)38(47)14-20(7-10-37(38,5)22(21)8-9-36(23,27)4)50-35-33(31(45)29(43)25(15-40)51-35)52-34-32(46)30(44)28(42)19(3)49-34/h17-35,40-47H,6-16H2,1-5H3/t17-,18+,19+,20+,21-,22+,23+,24+,25-,26-,27+,28+,29-,30-,31+,32-,33-,34+,35-,36+,37-,38+,39-/m1/s1

InChI Key

QRVBWKXOMORLNV-RNZYHBJASA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Paris polyphylla var. yunnanensis	JEOL database	Wu, X., et al, Phytochem. 81, 133 (2012)

Chemical Taxonomy

Classification

Not classified

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	0.37	ALOGPS
logP	0.53	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	12.07	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	217.22 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	185.54 m³·mol⁻¹	ChemAxon
Polarizability	83.45 Å³	ChemAxon
Number of Rings	8	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

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

66560795

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Wu, X., et al. (2012). Wu, X., et al, Phytochem. 81, 133 (2012). Phytochem..

Showing NP-Card for (3beta,5alpha,6beta,25R)-spirostane-3,5,6-triol-3-O-alpha-L-rhamnopyranos+ (NP0041527)

MOL for NP0041527 ((3beta,5alpha,6beta,25R)-spirostane-3,5,6-triol-3-O-alpha-L-rhamnopyranos+)

3D MOL for NP0041527 ((3beta,5alpha,6beta,25R)-spirostane-3,5,6-triol-3-O-alpha-L-rhamnopyranos+)

3D SDF for NP0041527 ((3beta,5alpha,6beta,25R)-spirostane-3,5,6-triol-3-O-alpha-L-rhamnopyranos+)

3D-SDF for NP0041527 ((3beta,5alpha,6beta,25R)-spirostane-3,5,6-triol-3-O-alpha-L-rhamnopyranos+)

PDB for NP0041527 ((3beta,5alpha,6beta,25R)-spirostane-3,5,6-triol-3-O-alpha-L-rhamnopyranos+)

3D PDB for NP0041527 ((3beta,5alpha,6beta,25R)-spirostane-3,5,6-triol-3-O-alpha-L-rhamnopyranos+)

SMILES for NP0041527 ((3beta,5alpha,6beta,25R)-spirostane-3,5,6-triol-3-O-alpha-L-rhamnopyranos+)

INCHI for NP0041527 ((3beta,5alpha,6beta,25R)-spirostane-3,5,6-triol-3-O-alpha-L-rhamnopyranos+)

Structure for NP0041527 ((3beta,5alpha,6beta,25R)-spirostane-3,5,6-triol-3-O-alpha-L-rhamnopyranos+)

3D Structure for NP0041527 ((3beta,5alpha,6beta,25R)-spirostane-3,5,6-triol-3-O-alpha-L-rhamnopyranos+)