NP-MRD: Showing NP-Card for rotundioside N (NP0030161)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2021-06-19 21:35:29 UTC

Updated at

2021-06-29 23:57:58 UTC

NP-MRD ID

NP0030161

Secondary Accession Numbers

None

Natural Product Identification

Common Name

rotundioside N

Provided By

JEOL Database JEOL Logo

Description

Rotundioside N belongs to the class of organic compounds known as triterpene saponins. These are glycosylated derivatives of triterpene sapogenins. The sapogenin moiety backbone is usually based on the oleanane, ursane, taraxastane, bauerane, lanostane, lupeol, lupane, dammarane, cycloartane, friedelane, hopane, 9b,19-cyclo-lanostane, cycloartane, or cycloartanol skeleton. rotundioside N is found in Bupleurum rotundifolium. rotundioside N was first documented in 2006 (Fujioka, T., et al.). Based on a literature review very few articles have been published on Rotundioside N.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192123353D          

144151  0  0  0  0            999 V2000
    3.8155   -0.4100   -2.4993 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5588   -0.3904   -1.8286 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2974   -1.5940   -1.0906 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5336   -2.4913   -2.0270 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3559   -3.1046   -1.7908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2462   -3.9606   -2.9086 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1113   -3.1565   -3.9052 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2962   -3.9313   -5.2356 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1070   -3.6673   -6.1744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5918   -3.4928   -5.9276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3807   -5.4331   -4.9361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0745   -6.2949   -5.7594 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8929   -5.8186   -3.5684 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9605   -5.2741   -2.4479 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1493   -6.3277   -2.1636 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3872   -7.5304   -1.6267 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8097   -5.0362   -1.1703 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9858   -4.2832   -1.4674 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0219   -4.3387   -0.0557 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3604   -2.9745   -0.4411 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4939   -1.9188   -0.6171 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6954   -2.5058    0.7242 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6689   -3.6769    1.0575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0725   -2.1620    2.0310 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7379   -1.4026    3.0785 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2880   -0.0959    2.4787 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7087    0.9907    3.5344 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4849    1.3627    4.4206 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8082    0.5234    4.5072 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1206    2.2798    2.7564 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5389    3.2923    3.6748 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3701    4.6433    3.2201 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3445    5.4173    3.9329 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3248    6.8003    3.5751 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5201    7.4646    4.2469 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9969    7.3870    4.0524 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8303    7.1986    5.4708 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8366    6.6800    3.3454 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3901    7.1785    3.9104 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9166    5.1458    3.4800 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0630    4.5058    2.5134 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3435    4.6118    2.7406 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6616    4.2033    4.0706 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0646    4.2884    4.3531 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2942    4.0108    5.8476 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1138    2.6364    6.1882 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8210    3.3115    3.4492 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2298    3.3630    3.6901 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5408    3.6481    1.9824 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2096    2.6648    1.1722 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0306    3.6762    1.7135 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8091    4.1557    0.3753 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5981    3.1065   -0.5749 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2128    3.0829   -0.9233 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0895    2.0879   -1.8973 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6689    2.3251   -3.2012 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4379    1.2775   -4.1478 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1687    2.3877   -2.9097 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8945    2.7471   -4.0960 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4727    3.4022   -1.8082 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8750    3.3243   -1.4755 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2212    2.0067    1.7353 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7834    0.9568    0.7161 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3136   -0.4012    1.3200 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5915   -1.1276    1.8065 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5075   -1.2429    0.2056 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6331   -0.5197   -1.7805 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9371    0.5436   -3.0201 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8544   -1.2156   -3.2377 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2362   -2.0972   -0.8396 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0080   -2.6333   -2.9961 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6213   -4.2947   -3.4992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0932   -2.9518   -3.4668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6630   -2.1747   -4.1058 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0100   -2.5964   -6.3742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2428   -4.1699   -7.1392 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8333   -4.0367   -5.7517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7399   -4.0330   -6.8697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4679   -3.6959   -5.3014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5779   -2.4202   -6.1504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9126   -5.4235   -3.5078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9961   -6.9079   -3.5204 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7032   -6.5772   -3.0769 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8839   -5.9526   -1.4442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5094   -8.1550   -2.3646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1708   -5.9993   -0.7893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5296   -4.2632   -0.6595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2712   -5.0568    0.2798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6925   -4.1797    0.7984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0558   -2.0470   -1.5430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2293   -1.9773    0.1926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1262   -0.8922   -0.6487 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1124   -4.1243    0.1635 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4902   -3.3776    1.7026 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1652   -4.4775    1.6095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9426   -1.5360    1.8114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4717   -3.0740    2.4912 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5262   -2.0366    3.4913 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0590   -1.1956    3.9108 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4251    0.3695    1.9716 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2069    0.5504    5.0995 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6936    2.2328    5.0530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3901    1.6031    3.8078 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7758    0.3838    4.0261 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5373   -0.4202    4.9923 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9646    1.2578    5.3063 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2409    2.6156    2.2012 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6066    4.7018    2.1510 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4306    6.9020    2.4878 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5096    7.3137    5.3316 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5443    8.5387    4.0399 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4523    7.0194    3.8822 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9454    8.4657    3.8694 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3172    6.3818    5.7072 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8243    6.9502    2.2828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2258    7.2301    4.8757 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6172    4.8337    4.4877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6572    5.6453    2.5593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3943    5.3197    4.1682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3056    4.3035    6.1491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5803    4.5850    6.4469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9250    2.1730    5.9133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4996    2.2791    3.6359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6300    2.8800    2.9373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9992    4.6109    1.7225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1911    3.0051    0.2473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6054    2.6697    1.8283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8836    2.1322   -0.1563 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1671    2.1177   -2.0898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1267    1.0941   -1.4933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3477    3.2649   -3.6656 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5238    1.1184   -4.1820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5449    1.3965   -2.6254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5350    2.1667   -4.7977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2941    4.4231   -2.1676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3304    3.3863   -2.3421 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4698    2.9274    1.1944 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1534    1.7252    2.2354 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6246    0.7997    0.0339 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9708    1.3926    0.1254 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0691   -1.7031    1.0106 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3639   -0.4329    2.1461 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4160   -1.8025    2.6446 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7533   -0.5164   -0.1164 H   0  0  0  0  0  0  0  0  0  0  0  0
 40 38  1  0  0  0  0
 42 51  1  0  0  0  0
 51 49  1  0  0  0  0
 49 47  1  0  0  0  0
 47 44  1  0  0  0  0
 44 43  1  0  0  0  0
 43 42  1  0  0  0  0
 47 48  1  0  0  0  0
 49 50  1  0  0  0  0
 51 52  1  0  0  0  0
 27 29  1  1  0  0  0
 45 46  1  0  0  0  0
 38 36  1  0  0  0  0
 64 65  1  1  0  0  0
 62 63  1  0  0  0  0
 22 23  1  1  0  0  0
 30 27  1  0  0  0  0
  5 20  1  0  0  0  0
 27 26  1  0  0  0  0
 64 63  1  0  0  0  0
 64 26  1  0  0  0  0
 36 34  1  0  0  0  0
  5  6  1  0  0  0  0
 20 19  1  0  0  0  0
 19 17  1  0  0  0  0
 17 14  1  0  0  0  0
  6 14  1  0  0  0  0
 34 33  1  0  0  0  0
 33 32  1  0  0  0  0
 26 25  1  0  0  0  0
 25 24  1  0  0  0  0
 26100  1  6  0  0  0
 24 22  1  0  0  0  0
 66 22  1  0  0  0  0
  6 72  1  6  0  0  0
  6  7  1  0  0  0  0
 36 37  1  0  0  0  0
 14 13  1  0  0  0  0
 34 35  1  0  0  0  0
 13 11  1  0  0  0  0
 11  8  1  0  0  0  0
  8  7  1  0  0  0  0
 17 18  1  0  0  0  0
  8  9  1  6  0  0  0
 38 39  1  0  0  0  0
  8 10  1  0  0  0  0
 66  3  1  0  0  0  0
 14 15  1  1  0  0  0
 16 15  1  0  0  0  0
 22 20  1  0  0  0  0
  5  4  2  0  0  0  0
  4  3  1  0  0  0  0
 64 66  1  0  0  0  0
 40 41  1  0  0  0  0
 62 30  1  0  0  0  0
 27 28  1  0  0  0  0
 53 60  1  0  0  0  0
 60 58  1  0  0  0  0
 58 56  1  0  0  0  0
 56 55  1  0  0  0  0
 55 54  1  0  0  0  0
 54 53  1  0  0  0  0
 56 57  1  0  0  0  0
 58 59  1  0  0  0  0
 60 61  1  0  0  0  0
 32 40  1  0  0  0  0
 11 12  2  0  0  0  0
 20 21  1  6  0  0  0
  3  2  1  0  0  0  0
 30 31  1  0  0  0  0
  2  1  1  0  0  0  0
 32 31  1  0  0  0  0
 44 45  1  0  0  0  0
 42 41  1  0  0  0  0
 53 52  1  0  0  0  0
 32108  1  6  0  0  0
 36113  1  1  0  0  0
 38115  1  6  0  0  0
 39116  1  0  0  0  0
 40117  1  1  0  0  0
 34109  1  6  0  0  0
 62137  1  0  0  0  0
 62138  1  0  0  0  0
 30107  1  6  0  0  0
 63139  1  0  0  0  0
 63140  1  0  0  0  0
 25 98  1  0  0  0  0
 25 99  1  0  0  0  0
 24 96  1  0  0  0  0
 24 97  1  0  0  0  0
  4 71  1  0  0  0  0
  3 70  1  1  0  0  0
 66144  1  6  0  0  0
 28101  1  0  0  0  0
 28102  1  0  0  0  0
 28103  1  0  0  0  0
 21 90  1  0  0  0  0
 21 91  1  0  0  0  0
 21 92  1  0  0  0  0
 29104  1  0  0  0  0
 29105  1  0  0  0  0
 29106  1  0  0  0  0
 65141  1  0  0  0  0
 65142  1  0  0  0  0
 65143  1  0  0  0  0
 23 93  1  0  0  0  0
 23 94  1  0  0  0  0
 23 95  1  0  0  0  0
 16 85  1  0  0  0  0
 19 88  1  0  0  0  0
 19 89  1  0  0  0  0
 17 86  1  1  0  0  0
 13 81  1  0  0  0  0
 13 82  1  0  0  0  0
  7 73  1  0  0  0  0
  7 74  1  0  0  0  0
 18 87  1  0  0  0  0
  9 75  1  0  0  0  0
  9 76  1  0  0  0  0
  9 77  1  0  0  0  0
 10 78  1  0  0  0  0
 10 79  1  0  0  0  0
 10 80  1  0  0  0  0
 15 83  1  0  0  0  0
 15 84  1  0  0  0  0
 42118  1  6  0  0  0
 47123  1  1  0  0  0
 48124  1  0  0  0  0
 49125  1  6  0  0  0
 50126  1  0  0  0  0
 51127  1  6  0  0  0
 45120  1  0  0  0  0
 45121  1  0  0  0  0
 44119  1  6  0  0  0
 46122  1  0  0  0  0
 37114  1  0  0  0  0
 35110  1  0  0  0  0
 35111  1  0  0  0  0
 35112  1  0  0  0  0
 53128  1  1  0  0  0
 56131  1  6  0  0  0
 57132  1  0  0  0  0
 58133  1  1  0  0  0
 59134  1  0  0  0  0
 60135  1  6  0  0  0
 61136  1  0  0  0  0
 55129  1  0  0  0  0
 55130  1  0  0  0  0
  1 67  1  0  0  0  0
  1 68  1  0  0  0  0
  1 69  1  0  0  0  0
M  END

     RDKit          3D

144151  0  0  0  0  0  0  0  0999 V2000
    3.8155   -0.4100   -2.4993 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5588   -0.3904   -1.8286 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2974   -1.5940   -1.0906 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5336   -2.4913   -2.0270 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3559   -3.1046   -1.7908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2462   -3.9606   -2.9086 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1113   -3.1565   -3.9052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2962   -3.9313   -5.2356 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1070   -3.6673   -6.1744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5918   -3.4928   -5.9276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3807   -5.4331   -4.9361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0745   -6.2949   -5.7594 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8929   -5.8186   -3.5684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9605   -5.2741   -2.4479 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1493   -6.3277   -2.1636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3872   -7.5304   -1.6267 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8097   -5.0362   -1.1703 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9858   -4.2832   -1.4674 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0219   -4.3387   -0.0557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3604   -2.9745   -0.4411 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4939   -1.9188   -0.6171 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6954   -2.5058    0.7242 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6689   -3.6769    1.0575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0725   -2.1620    2.0310 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7379   -1.4026    3.0785 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2880   -0.0959    2.4787 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7087    0.9907    3.5344 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4849    1.3627    4.4206 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8082    0.5234    4.5072 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1206    2.2798    2.7564 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5389    3.2923    3.6748 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3701    4.6433    3.2201 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3445    5.4173    3.9329 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3248    6.8003    3.5751 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5201    7.4646    4.2469 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9969    7.3870    4.0524 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8303    7.1986    5.4708 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8366    6.6800    3.3454 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3901    7.1785    3.9104 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9166    5.1458    3.4800 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0630    4.5058    2.5134 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3435    4.6118    2.7406 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6616    4.2033    4.0706 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0646    4.2884    4.3531 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2942    4.0108    5.8476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1138    2.6364    6.1882 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8210    3.3115    3.4492 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2298    3.3630    3.6901 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5408    3.6481    1.9824 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2096    2.6648    1.1722 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0306    3.6762    1.7135 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8091    4.1557    0.3753 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5981    3.1065   -0.5749 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2128    3.0829   -0.9233 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0895    2.0879   -1.8973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6689    2.3251   -3.2012 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4379    1.2775   -4.1478 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1687    2.3877   -2.9097 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8945    2.7471   -4.0960 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4727    3.4022   -1.8082 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8750    3.3243   -1.4755 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2212    2.0067    1.7353 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7834    0.9568    0.7161 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3136   -0.4012    1.3200 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5915   -1.1276    1.8065 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5075   -1.2429    0.2056 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6331   -0.5197   -1.7805 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9371    0.5436   -3.0201 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8544   -1.2156   -3.2377 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2362   -2.0972   -0.8396 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0080   -2.6333   -2.9961 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6213   -4.2947   -3.4992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0932   -2.9518   -3.4668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6630   -2.1747   -4.1058 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0100   -2.5964   -6.3742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2428   -4.1699   -7.1392 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8333   -4.0367   -5.7517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7399   -4.0330   -6.8697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4679   -3.6959   -5.3014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5779   -2.4202   -6.1504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9126   -5.4235   -3.5078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9961   -6.9079   -3.5204 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7032   -6.5772   -3.0769 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8839   -5.9526   -1.4442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5094   -8.1550   -2.3646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1708   -5.9993   -0.7893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5296   -4.2632   -0.6595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2712   -5.0568    0.2798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6925   -4.1797    0.7984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0558   -2.0470   -1.5430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2293   -1.9773    0.1926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1262   -0.8922   -0.6487 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1124   -4.1243    0.1635 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4902   -3.3776    1.7026 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1652   -4.4775    1.6095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9426   -1.5360    1.8114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4717   -3.0740    2.4912 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5262   -2.0366    3.4913 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0590   -1.1956    3.9108 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4251    0.3695    1.9716 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2069    0.5504    5.0995 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6936    2.2328    5.0530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3901    1.6031    3.8078 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7758    0.3838    4.0261 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5373   -0.4202    4.9923 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9646    1.2578    5.3063 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2409    2.6156    2.2012 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6066    4.7018    2.1510 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4306    6.9020    2.4878 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5096    7.3137    5.3316 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5443    8.5387    4.0399 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4523    7.0194    3.8822 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9454    8.4657    3.8694 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3172    6.3818    5.7072 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8243    6.9502    2.2828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2258    7.2301    4.8757 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6172    4.8337    4.4877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6572    5.6453    2.5593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3943    5.3197    4.1682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3056    4.3035    6.1491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5803    4.5850    6.4469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9250    2.1730    5.9133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4996    2.2791    3.6359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6300    2.8800    2.9373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9992    4.6109    1.7225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1911    3.0051    0.2473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6054    2.6697    1.8283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8836    2.1322   -0.1563 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1671    2.1177   -2.0898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1267    1.0941   -1.4933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3477    3.2649   -3.6656 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5238    1.1184   -4.1820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5449    1.3965   -2.6254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5350    2.1667   -4.7977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2941    4.4231   -2.1676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3304    3.3863   -2.3421 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4698    2.9274    1.1944 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1534    1.7252    2.2354 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6246    0.7997    0.0339 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9708    1.3926    0.1254 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0691   -1.7031    1.0106 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3639   -0.4329    2.1461 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4160   -1.8025    2.6446 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7533   -0.5164   -0.1164 H   0  0  0  0  0  0  0  0  0  0  0  0
 40 38  1  0
 42 51  1  0
 51 49  1  0
 49 47  1  0
 47 44  1  0
 44 43  1  0
 43 42  1  0
 47 48  1  0
 49 50  1  0
 51 52  1  0
 27 29  1  1
 45 46  1  0
 38 36  1  0
 64 65  1  1
 62 63  1  0
 22 23  1  1
 30 27  1  0
  5 20  1  0
 27 26  1  0
 64 63  1  0
 64 26  1  0
 36 34  1  0
  5  6  1  0
 20 19  1  0
 19 17  1  0
 17 14  1  0
  6 14  1  0
 34 33  1  0
 33 32  1  0
 26 25  1  0
 25 24  1  0
 26100  1  6
 24 22  1  0
 66 22  1  0
  6 72  1  6
  6  7  1  0
 36 37  1  0
 14 13  1  0
 34 35  1  0
 13 11  1  0
 11  8  1  0
  8  7  1  0
 17 18  1  0
  8  9  1  6
 38 39  1  0
  8 10  1  0
 66  3  1  0
 14 15  1  1
 16 15  1  0
 22 20  1  0
  5  4  2  0
  4  3  1  0
 64 66  1  0
 40 41  1  0
 62 30  1  0
 27 28  1  0
 53 60  1  0
 60 58  1  0
 58 56  1  0
 56 55  1  0
 55 54  1  0
 54 53  1  0
 56 57  1  0
 58 59  1  0
 60 61  1  0
 32 40  1  0
 11 12  2  0
 20 21  1  6
  3  2  1  0
 30 31  1  0
  2  1  1  0
 32 31  1  0
 44 45  1  0
 42 41  1  0
 53 52  1  0
 32108  1  6
 36113  1  1
 38115  1  6
 39116  1  0
 40117  1  1
 34109  1  6
 62137  1  0
 62138  1  0
 30107  1  6
 63139  1  0
 63140  1  0
 25 98  1  0
 25 99  1  0
 24 96  1  0
 24 97  1  0
  4 71  1  0
  3 70  1  1
 66144  1  6
 28101  1  0
 28102  1  0
 28103  1  0
 21 90  1  0
 21 91  1  0
 21 92  1  0
 29104  1  0
 29105  1  0
 29106  1  0
 65141  1  0
 65142  1  0
 65143  1  0
 23 93  1  0
 23 94  1  0
 23 95  1  0
 16 85  1  0
 19 88  1  0
 19 89  1  0
 17 86  1  1
 13 81  1  0
 13 82  1  0
  7 73  1  0
  7 74  1  0
 18 87  1  0
  9 75  1  0
  9 76  1  0
  9 77  1  0
 10 78  1  0
 10 79  1  0
 10 80  1  0
 15 83  1  0
 15 84  1  0
 42118  1  6
 47123  1  1
 48124  1  0
 49125  1  6
 50126  1  0
 51127  1  6
 45120  1  0
 45121  1  0
 44119  1  6
 46122  1  0
 37114  1  0
 35110  1  0
 35111  1  0
 35112  1  0
 53128  1  1
 56131  1  6
 57132  1  0
 58133  1  1
 59134  1  0
 60135  1  6
 61136  1  0
 55129  1  0
 55130  1  0
  1 67  1  0
  1 68  1  0
  1 69  1  0
M  END


  Mrv1652306192123353D          

144151  0  0  0  0            999 V2000
    3.8155   -0.4100   -2.4993 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5588   -0.3904   -1.8286 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2974   -1.5940   -1.0906 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5336   -2.4913   -2.0270 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3559   -3.1046   -1.7908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2462   -3.9606   -2.9086 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1113   -3.1565   -3.9052 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2962   -3.9313   -5.2356 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1070   -3.6673   -6.1744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5918   -3.4928   -5.9276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3807   -5.4331   -4.9361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0745   -6.2949   -5.7594 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8929   -5.8186   -3.5684 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9605   -5.2741   -2.4479 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1493   -6.3277   -2.1636 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3872   -7.5304   -1.6267 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8097   -5.0362   -1.1703 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9858   -4.2832   -1.4674 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0219   -4.3387   -0.0557 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3604   -2.9745   -0.4411 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4939   -1.9188   -0.6171 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6954   -2.5058    0.7242 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6689   -3.6769    1.0575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0725   -2.1620    2.0310 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7379   -1.4026    3.0785 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2880   -0.0959    2.4787 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7087    0.9907    3.5344 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4849    1.3627    4.4206 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8082    0.5234    4.5072 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1206    2.2798    2.7564 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5389    3.2923    3.6748 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3701    4.6433    3.2201 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3445    5.4173    3.9329 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3248    6.8003    3.5751 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5201    7.4646    4.2469 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9969    7.3870    4.0524 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8303    7.1986    5.4708 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8366    6.6800    3.3454 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3901    7.1785    3.9104 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9166    5.1458    3.4800 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0630    4.5058    2.5134 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3435    4.6118    2.7406 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6616    4.2033    4.0706 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0646    4.2884    4.3531 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2942    4.0108    5.8476 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1138    2.6364    6.1882 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8210    3.3115    3.4492 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2298    3.3630    3.6901 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5408    3.6481    1.9824 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2096    2.6648    1.1722 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0306    3.6762    1.7135 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8091    4.1557    0.3753 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5981    3.1065   -0.5749 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2128    3.0829   -0.9233 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0895    2.0879   -1.8973 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6689    2.3251   -3.2012 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4379    1.2775   -4.1478 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1687    2.3877   -2.9097 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8945    2.7471   -4.0960 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4727    3.4022   -1.8082 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8750    3.3243   -1.4755 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2212    2.0067    1.7353 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7834    0.9568    0.7161 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3136   -0.4012    1.3200 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5915   -1.1276    1.8065 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5075   -1.2429    0.2056 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6331   -0.5197   -1.7805 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9371    0.5436   -3.0201 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8544   -1.2156   -3.2377 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2362   -2.0972   -0.8396 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0080   -2.6333   -2.9961 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6213   -4.2947   -3.4992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0932   -2.9518   -3.4668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6630   -2.1747   -4.1058 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0100   -2.5964   -6.3742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2428   -4.1699   -7.1392 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8333   -4.0367   -5.7517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7399   -4.0330   -6.8697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4679   -3.6959   -5.3014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5779   -2.4202   -6.1504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9126   -5.4235   -3.5078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9961   -6.9079   -3.5204 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7032   -6.5772   -3.0769 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8839   -5.9526   -1.4442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5094   -8.1550   -2.3646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1708   -5.9993   -0.7893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5296   -4.2632   -0.6595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2712   -5.0568    0.2798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6925   -4.1797    0.7984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0558   -2.0470   -1.5430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2293   -1.9773    0.1926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1262   -0.8922   -0.6487 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1124   -4.1243    0.1635 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4902   -3.3776    1.7026 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1652   -4.4775    1.6095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9426   -1.5360    1.8114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4717   -3.0740    2.4912 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5262   -2.0366    3.4913 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0590   -1.1956    3.9108 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4251    0.3695    1.9716 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2069    0.5504    5.0995 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6936    2.2328    5.0530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3901    1.6031    3.8078 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7758    0.3838    4.0261 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5373   -0.4202    4.9923 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9646    1.2578    5.3063 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2409    2.6156    2.2012 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6066    4.7018    2.1510 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4306    6.9020    2.4878 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5096    7.3137    5.3316 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5443    8.5387    4.0399 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4523    7.0194    3.8822 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9454    8.4657    3.8694 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3172    6.3818    5.7072 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8243    6.9502    2.2828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2258    7.2301    4.8757 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6172    4.8337    4.4877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6572    5.6453    2.5593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3943    5.3197    4.1682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3056    4.3035    6.1491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5803    4.5850    6.4469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9250    2.1730    5.9133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4996    2.2791    3.6359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6300    2.8800    2.9373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9992    4.6109    1.7225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1911    3.0051    0.2473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6054    2.6697    1.8283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8836    2.1322   -0.1563 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1671    2.1177   -2.0898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1267    1.0941   -1.4933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3477    3.2649   -3.6656 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5238    1.1184   -4.1820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5449    1.3965   -2.6254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5350    2.1667   -4.7977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2941    4.4231   -2.1676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3304    3.3863   -2.3421 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4698    2.9274    1.1944 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1534    1.7252    2.2354 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6246    0.7997    0.0339 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9708    1.3926    0.1254 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0691   -1.7031    1.0106 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3639   -0.4329    2.1461 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4160   -1.8025    2.6446 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7533   -0.5164   -0.1164 H   0  0  0  0  0  0  0  0  0  0  0  0
 40 38  1  0  0  0  0
 42 51  1  0  0  0  0
 51 49  1  0  0  0  0
 49 47  1  0  0  0  0
 47 44  1  0  0  0  0
 44 43  1  0  0  0  0
 43 42  1  0  0  0  0
 47 48  1  0  0  0  0
 49 50  1  0  0  0  0
 51 52  1  0  0  0  0
 27 29  1  1  0  0  0
 45 46  1  0  0  0  0
 38 36  1  0  0  0  0
 64 65  1  1  0  0  0
 62 63  1  0  0  0  0
 22 23  1  1  0  0  0
 30 27  1  0  0  0  0
  5 20  1  0  0  0  0
 27 26  1  0  0  0  0
 64 63  1  0  0  0  0
 64 26  1  0  0  0  0
 36 34  1  0  0  0  0
  5  6  1  0  0  0  0
 20 19  1  0  0  0  0
 19 17  1  0  0  0  0
 17 14  1  0  0  0  0
  6 14  1  0  0  0  0
 34 33  1  0  0  0  0
 33 32  1  0  0  0  0
 26 25  1  0  0  0  0
 25 24  1  0  0  0  0
 26100  1  6  0  0  0
 24 22  1  0  0  0  0
 66 22  1  0  0  0  0
  6 72  1  6  0  0  0
  6  7  1  0  0  0  0
 36 37  1  0  0  0  0
 14 13  1  0  0  0  0
 34 35  1  0  0  0  0
 13 11  1  0  0  0  0
 11  8  1  0  0  0  0
  8  7  1  0  0  0  0
 17 18  1  0  0  0  0
  8  9  1  6  0  0  0
 38 39  1  0  0  0  0
  8 10  1  0  0  0  0
 66  3  1  0  0  0  0
 14 15  1  1  0  0  0
 16 15  1  0  0  0  0
 22 20  1  0  0  0  0
  5  4  2  0  0  0  0
  4  3  1  0  0  0  0
 64 66  1  0  0  0  0
 40 41  1  0  0  0  0
 62 30  1  0  0  0  0
 27 28  1  0  0  0  0
 53 60  1  0  0  0  0
 60 58  1  0  0  0  0
 58 56  1  0  0  0  0
 56 55  1  0  0  0  0
 55 54  1  0  0  0  0
 54 53  1  0  0  0  0
 56 57  1  0  0  0  0
 58 59  1  0  0  0  0
 60 61  1  0  0  0  0
 32 40  1  0  0  0  0
 11 12  2  0  0  0  0
 20 21  1  6  0  0  0
  3  2  1  0  0  0  0
 30 31  1  0  0  0  0
  2  1  1  0  0  0  0
 32 31  1  0  0  0  0
 44 45  1  0  0  0  0
 42 41  1  0  0  0  0
 53 52  1  0  0  0  0
 32108  1  6  0  0  0
 36113  1  1  0  0  0
 38115  1  6  0  0  0
 39116  1  0  0  0  0
 40117  1  1  0  0  0
 34109  1  6  0  0  0
 62137  1  0  0  0  0
 62138  1  0  0  0  0
 30107  1  6  0  0  0
 63139  1  0  0  0  0
 63140  1  0  0  0  0
 25 98  1  0  0  0  0
 25 99  1  0  0  0  0
 24 96  1  0  0  0  0
 24 97  1  0  0  0  0
  4 71  1  0  0  0  0
  3 70  1  1  0  0  0
 66144  1  6  0  0  0
 28101  1  0  0  0  0
 28102  1  0  0  0  0
 28103  1  0  0  0  0
 21 90  1  0  0  0  0
 21 91  1  0  0  0  0
 21 92  1  0  0  0  0
 29104  1  0  0  0  0
 29105  1  0  0  0  0
 29106  1  0  0  0  0
 65141  1  0  0  0  0
 65142  1  0  0  0  0
 65143  1  0  0  0  0
 23 93  1  0  0  0  0
 23 94  1  0  0  0  0
 23 95  1  0  0  0  0
 16 85  1  0  0  0  0
 19 88  1  0  0  0  0
 19 89  1  0  0  0  0
 17 86  1  1  0  0  0
 13 81  1  0  0  0  0
 13 82  1  0  0  0  0
  7 73  1  0  0  0  0
  7 74  1  0  0  0  0
 18 87  1  0  0  0  0
  9 75  1  0  0  0  0
  9 76  1  0  0  0  0
  9 77  1  0  0  0  0
 10 78  1  0  0  0  0
 10 79  1  0  0  0  0
 10 80  1  0  0  0  0
 15 83  1  0  0  0  0
 15 84  1  0  0  0  0
 42118  1  6  0  0  0
 47123  1  1  0  0  0
 48124  1  0  0  0  0
 49125  1  6  0  0  0
 50126  1  0  0  0  0
 51127  1  6  0  0  0
 45120  1  0  0  0  0
 45121  1  0  0  0  0
 44119  1  6  0  0  0
 46122  1  0  0  0  0
 37114  1  0  0  0  0
 35110  1  0  0  0  0
 35111  1  0  0  0  0
 35112  1  0  0  0  0
 53128  1  1  0  0  0
 56131  1  6  0  0  0
 57132  1  0  0  0  0
 58133  1  1  0  0  0
 59134  1  0  0  0  0
 60135  1  6  0  0  0
 61136  1  0  0  0  0
 55129  1  0  0  0  0
 55130  1  0  0  0  0
  1 67  1  0  0  0  0
  1 68  1  0  0  0  0
  1 69  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0030161

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(O[C@@]2([H])[C@]([H])(O[C@@]3([H])C([H])([H])C([H])([H])[C@@]4(C([H])([H])[H])[C@@]([H])(C([H])([H])C([H])([H])[C@]5(C([H])([H])[H])[C@]4([H])[C@]([H])(OC([H])([H])[H])C([H])=C4[C@]6([H])C([H])([H])C(C(=O)C([H])([H])[C@]6(C([H])([H])O[H])[C@]([H])(O[H])C([H])([H])[C@@]54C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C3(C([H])([H])[H])C([H])([H])[H])O[C@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@]2([H])O[H])[C@]([H])(O[C@]2([H])OC([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/C48H78O18/c1-21-31(54)34(57)37(66-42-38(35(58)33(56)26(18-49)63-42)65-40-36(59)32(55)24(51)19-61-40)41(62-21)64-30-11-12-45(6)27(44(30,4)5)10-13-46(7)39(45)25(60-9)14-22-23-15-43(2,3)28(52)17-48(23,20-50)29(53)16-47(22,46)8/h14,21,23-27,29-42,49-51,53-59H,10-13,15-20H2,1-9H3/t21-,23+,24-,25-,26-,27+,29-,30+,31+,32+,33-,34+,35+,36-,37-,38-,39-,40+,41+,42+,45+,46-,47-,48-/m1/s1

> <INCHI_KEY>
HGHNDJYLDQQDJJ-PFMHQNLJSA-N

> <FORMULA>
C48H78O18

> <MOLECULAR_WEIGHT>
943.134

> <EXACT_MASS>
942.518815672

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_ATOM_COUNT>
144

> <JCHEM_AVERAGE_POLARIZABILITY>
99.76003632242319

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4aS,5R,6aS,6bR,8aR,10S,12aS,12bR,13R,14bS)-10-{[(2R,3R,4S,5R,6R)-3-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-5-hydroxy-4a-(hydroxymethyl)-13-methoxy-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicen-3-one

> <ALOGPS_LOGP>
1.05

> <JCHEM_LOGP>
0.07928238766666584

> <ALOGPS_LOGS>
-3.29

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.537769900229616

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.025785846128946

> <JCHEM_PKA_STRONGEST_BASIC>
-2.987134973194582

> <JCHEM_POLAR_SURFACE_AREA>
283.97999999999996

> <JCHEM_REFRACTIVITY>
231.81410000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.87e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4aS,5R,6aS,6bR,8aR,10S,12aS,12bR,13R,14bS)-10-{[(2R,3R,4S,5R,6R)-3-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-5-hydroxy-4a-(hydroxymethyl)-13-methoxy-2,2,6a,6b,9,9,12a-heptamethyl-4,5,6,7,8,8a,10,11,12,12b,13,14b-dodecahydro-1H-picen-3-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

144151  0  0  0  0  0  0  0  0999 V2000
    3.8155   -0.4100   -2.4993 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5588   -0.3904   -1.8286 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2974   -1.5940   -1.0906 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5336   -2.4913   -2.0270 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3559   -3.1046   -1.7908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2462   -3.9606   -2.9086 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1113   -3.1565   -3.9052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2962   -3.9313   -5.2356 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1070   -3.6673   -6.1744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5918   -3.4928   -5.9276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3807   -5.4331   -4.9361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0745   -6.2949   -5.7594 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8929   -5.8186   -3.5684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9605   -5.2741   -2.4479 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1493   -6.3277   -2.1636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3872   -7.5304   -1.6267 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8097   -5.0362   -1.1703 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9858   -4.2832   -1.4674 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0219   -4.3387   -0.0557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3604   -2.9745   -0.4411 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4939   -1.9188   -0.6171 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6954   -2.5058    0.7242 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6689   -3.6769    1.0575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0725   -2.1620    2.0310 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7379   -1.4026    3.0785 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2880   -0.0959    2.4787 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7087    0.9907    3.5344 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4849    1.3627    4.4206 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8082    0.5234    4.5072 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1206    2.2798    2.7564 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5389    3.2923    3.6748 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3701    4.6433    3.2201 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3445    5.4173    3.9329 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3248    6.8003    3.5751 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5201    7.4646    4.2469 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9969    7.3870    4.0524 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8303    7.1986    5.4708 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8366    6.6800    3.3454 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3901    7.1785    3.9104 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9166    5.1458    3.4800 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0630    4.5058    2.5134 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3435    4.6118    2.7406 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6616    4.2033    4.0706 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0646    4.2884    4.3531 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2942    4.0108    5.8476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1138    2.6364    6.1882 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8210    3.3115    3.4492 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2298    3.3630    3.6901 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5408    3.6481    1.9824 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2096    2.6648    1.1722 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0306    3.6762    1.7135 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8091    4.1557    0.3753 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5981    3.1065   -0.5749 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2128    3.0829   -0.9233 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0895    2.0879   -1.8973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6689    2.3251   -3.2012 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4379    1.2775   -4.1478 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1687    2.3877   -2.9097 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8945    2.7471   -4.0960 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4727    3.4022   -1.8082 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8750    3.3243   -1.4755 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2212    2.0067    1.7353 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7834    0.9568    0.7161 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3136   -0.4012    1.3200 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5915   -1.1276    1.8065 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5075   -1.2429    0.2056 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6331   -0.5197   -1.7805 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9371    0.5436   -3.0201 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8544   -1.2156   -3.2377 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2362   -2.0972   -0.8396 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0080   -2.6333   -2.9961 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6213   -4.2947   -3.4992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0932   -2.9518   -3.4668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6630   -2.1747   -4.1058 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0100   -2.5964   -6.3742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2428   -4.1699   -7.1392 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8333   -4.0367   -5.7517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7399   -4.0330   -6.8697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4679   -3.6959   -5.3014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5779   -2.4202   -6.1504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9126   -5.4235   -3.5078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9961   -6.9079   -3.5204 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7032   -6.5772   -3.0769 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8839   -5.9526   -1.4442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5094   -8.1550   -2.3646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1708   -5.9993   -0.7893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5296   -4.2632   -0.6595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2712   -5.0568    0.2798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6925   -4.1797    0.7984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0558   -2.0470   -1.5430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2293   -1.9773    0.1926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1262   -0.8922   -0.6487 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1124   -4.1243    0.1635 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4902   -3.3776    1.7026 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1652   -4.4775    1.6095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9426   -1.5360    1.8114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4717   -3.0740    2.4912 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5262   -2.0366    3.4913 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0590   -1.1956    3.9108 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4251    0.3695    1.9716 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2069    0.5504    5.0995 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6936    2.2328    5.0530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3901    1.6031    3.8078 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7758    0.3838    4.0261 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5373   -0.4202    4.9923 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9646    1.2578    5.3063 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2409    2.6156    2.2012 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6066    4.7018    2.1510 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4306    6.9020    2.4878 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5096    7.3137    5.3316 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5443    8.5387    4.0399 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4523    7.0194    3.8822 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9454    8.4657    3.8694 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3172    6.3818    5.7072 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8243    6.9502    2.2828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2258    7.2301    4.8757 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6172    4.8337    4.4877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6572    5.6453    2.5593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3943    5.3197    4.1682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3056    4.3035    6.1491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5803    4.5850    6.4469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9250    2.1730    5.9133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4996    2.2791    3.6359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6300    2.8800    2.9373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9992    4.6109    1.7225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1911    3.0051    0.2473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6054    2.6697    1.8283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8836    2.1322   -0.1563 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1671    2.1177   -2.0898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1267    1.0941   -1.4933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3477    3.2649   -3.6656 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5238    1.1184   -4.1820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5449    1.3965   -2.6254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5350    2.1667   -4.7977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2941    4.4231   -2.1676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3304    3.3863   -2.3421 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4698    2.9274    1.1944 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1534    1.7252    2.2354 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6246    0.7997    0.0339 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9708    1.3926    0.1254 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0691   -1.7031    1.0106 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3639   -0.4329    2.1461 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4160   -1.8025    2.6446 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7533   -0.5164   -0.1164 H   0  0  0  0  0  0  0  0  0  0  0  0
 40 38  1  0
 42 51  1  0
 51 49  1  0
 49 47  1  0
 47 44  1  0
 44 43  1  0
 43 42  1  0
 47 48  1  0
 49 50  1  0
 51 52  1  0
 27 29  1  1
 45 46  1  0
 38 36  1  0
 64 65  1  1
 62 63  1  0
 22 23  1  1
 30 27  1  0
  5 20  1  0
 27 26  1  0
 64 63  1  0
 64 26  1  0
 36 34  1  0
  5  6  1  0
 20 19  1  0
 19 17  1  0
 17 14  1  0
  6 14  1  0
 34 33  1  0
 33 32  1  0
 26 25  1  0
 25 24  1  0
 26100  1  6
 24 22  1  0
 66 22  1  0
  6 72  1  6
  6  7  1  0
 36 37  1  0
 14 13  1  0
 34 35  1  0
 13 11  1  0
 11  8  1  0
  8  7  1  0
 17 18  1  0
  8  9  1  6
 38 39  1  0
  8 10  1  0
 66  3  1  0
 14 15  1  1
 16 15  1  0
 22 20  1  0
  5  4  2  0
  4  3  1  0
 64 66  1  0
 40 41  1  0
 62 30  1  0
 27 28  1  0
 53 60  1  0
 60 58  1  0
 58 56  1  0
 56 55  1  0
 55 54  1  0
 54 53  1  0
 56 57  1  0
 58 59  1  0
 60 61  1  0
 32 40  1  0
 11 12  2  0
 20 21  1  6
  3  2  1  0
 30 31  1  0
  2  1  1  0
 32 31  1  0
 44 45  1  0
 42 41  1  0
 53 52  1  0
 32108  1  6
 36113  1  1
 38115  1  6
 39116  1  0
 40117  1  1
 34109  1  6
 62137  1  0
 62138  1  0
 30107  1  6
 63139  1  0
 63140  1  0
 25 98  1  0
 25 99  1  0
 24 96  1  0
 24 97  1  0
  4 71  1  0
  3 70  1  1
 66144  1  6
 28101  1  0
 28102  1  0
 28103  1  0
 21 90  1  0
 21 91  1  0
 21 92  1  0
 29104  1  0
 29105  1  0
 29106  1  0
 65141  1  0
 65142  1  0
 65143  1  0
 23 93  1  0
 23 94  1  0
 23 95  1  0
 16 85  1  0
 19 88  1  0
 19 89  1  0
 17 86  1  1
 13 81  1  0
 13 82  1  0
  7 73  1  0
  7 74  1  0
 18 87  1  0
  9 75  1  0
  9 76  1  0
  9 77  1  0
 10 78  1  0
 10 79  1  0
 10 80  1  0
 15 83  1  0
 15 84  1  0
 42118  1  6
 47123  1  1
 48124  1  0
 49125  1  6
 50126  1  0
 51127  1  6
 45120  1  0
 45121  1  0
 44119  1  6
 46122  1  0
 37114  1  0
 35110  1  0
 35111  1  0
 35112  1  0
 53128  1  1
 56131  1  6
 57132  1  0
 58133  1  1
 59134  1  0
 60135  1  6
 61136  1  0
 55129  1  0
 55130  1  0
  1 67  1  0
  1 68  1  0
  1 69  1  0
M  END

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
HETATM    1  C   UNK     0       3.816  -0.410  -2.499  0.00  0.00           C+0
HETATM    2  O   UNK     0       2.559  -0.390  -1.829  0.00  0.00           O+0
HETATM    3  C   UNK     0       2.297  -1.594  -1.091  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.534  -2.491  -2.027  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.356  -3.105  -1.791  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.246  -3.961  -2.909  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.111  -3.156  -3.905  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.296  -3.931  -5.236  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.107  -3.667  -6.174  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.592  -3.493  -5.928  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.381  -5.433  -4.936  0.00  0.00           C+0
HETATM   12  O   UNK     0      -1.075  -6.295  -5.759  0.00  0.00           O+0
HETATM   13  C   UNK     0      -1.893  -5.819  -3.568  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.961  -5.274  -2.448  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.149  -6.328  -2.164  0.00  0.00           C+0
HETATM   16  O   UNK     0      -0.387  -7.530  -1.627  0.00  0.00           O+0
HETATM   17  C   UNK     0      -1.810  -5.036  -1.170  0.00  0.00           C+0
HETATM   18  O   UNK     0      -2.986  -4.283  -1.467  0.00  0.00           O+0
HETATM   19  C   UNK     0      -1.022  -4.339  -0.056  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.360  -2.974  -0.441  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.494  -1.919  -0.617  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.695  -2.506   0.724  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.669  -3.677   1.058  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.073  -2.162   2.031  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.738  -1.403   3.079  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.288  -0.096   2.479  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.709   0.991   3.534  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.485   1.363   4.421  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.808   0.523   4.507  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.121   2.280   2.756  0.00  0.00           C+0
HETATM   31  O   UNK     0       2.539   3.292   3.675  0.00  0.00           O+0
HETATM   32  C   UNK     0       2.370   4.643   3.220  0.00  0.00           C+0
HETATM   33  O   UNK     0       3.345   5.417   3.933  0.00  0.00           O+0
HETATM   34  C   UNK     0       3.325   6.800   3.575  0.00  0.00           C+0
HETATM   35  C   UNK     0       4.520   7.465   4.247  0.00  0.00           C+0
HETATM   36  C   UNK     0       1.997   7.387   4.052  0.00  0.00           C+0
HETATM   37  O   UNK     0       1.830   7.199   5.471  0.00  0.00           O+0
HETATM   38  C   UNK     0       0.837   6.680   3.345  0.00  0.00           C+0
HETATM   39  O   UNK     0      -0.390   7.178   3.910  0.00  0.00           O+0
HETATM   40  C   UNK     0       0.917   5.146   3.480  0.00  0.00           C+0
HETATM   41  O   UNK     0       0.063   4.506   2.513  0.00  0.00           O+0
HETATM   42  C   UNK     0      -1.343   4.612   2.741  0.00  0.00           C+0
HETATM   43  O   UNK     0      -1.662   4.203   4.071  0.00  0.00           O+0
HETATM   44  C   UNK     0      -3.065   4.288   4.353  0.00  0.00           C+0
HETATM   45  C   UNK     0      -3.294   4.011   5.848  0.00  0.00           C+0
HETATM   46  O   UNK     0      -3.114   2.636   6.188  0.00  0.00           O+0
HETATM   47  C   UNK     0      -3.821   3.312   3.449  0.00  0.00           C+0
HETATM   48  O   UNK     0      -5.230   3.363   3.690  0.00  0.00           O+0
HETATM   49  C   UNK     0      -3.541   3.648   1.982  0.00  0.00           C+0
HETATM   50  O   UNK     0      -4.210   2.665   1.172  0.00  0.00           O+0
HETATM   51  C   UNK     0      -2.031   3.676   1.714  0.00  0.00           C+0
HETATM   52  O   UNK     0      -1.809   4.156   0.375  0.00  0.00           O+0
HETATM   53  C   UNK     0      -1.598   3.107  -0.575  0.00  0.00           C+0
HETATM   54  O   UNK     0      -0.213   3.083  -0.923  0.00  0.00           O+0
HETATM   55  C   UNK     0       0.090   2.088  -1.897  0.00  0.00           C+0
HETATM   56  C   UNK     0      -0.669   2.325  -3.201  0.00  0.00           C+0
HETATM   57  O   UNK     0      -0.438   1.278  -4.148  0.00  0.00           O+0
HETATM   58  C   UNK     0      -2.169   2.388  -2.910  0.00  0.00           C+0
HETATM   59  O   UNK     0      -2.894   2.747  -4.096  0.00  0.00           O+0
HETATM   60  C   UNK     0      -2.473   3.402  -1.808  0.00  0.00           C+0
HETATM   61  O   UNK     0      -3.875   3.324  -1.476  0.00  0.00           O+0
HETATM   62  C   UNK     0       3.221   2.007   1.735  0.00  0.00           C+0
HETATM   63  C   UNK     0       2.783   0.957   0.716  0.00  0.00           C+0
HETATM   64  C   UNK     0       2.314  -0.401   1.320  0.00  0.00           C+0
HETATM   65  C   UNK     0       3.591  -1.128   1.807  0.00  0.00           C+0
HETATM   66  C   UNK     0       1.508  -1.243   0.206  0.00  0.00           C+0
HETATM   67  H   UNK     0       4.633  -0.520  -1.781  0.00  0.00           H+0
HETATM   68  H   UNK     0       3.937   0.544  -3.020  0.00  0.00           H+0
HETATM   69  H   UNK     0       3.854  -1.216  -3.238  0.00  0.00           H+0
HETATM   70  H   UNK     0       3.236  -2.097  -0.840  0.00  0.00           H+0
HETATM   71  H   UNK     0       2.008  -2.633  -2.996  0.00  0.00           H+0
HETATM   72  H   UNK     0       0.621  -4.295  -3.499  0.00  0.00           H+0
HETATM   73  H   UNK     0      -2.093  -2.952  -3.467  0.00  0.00           H+0
HETATM   74  H   UNK     0      -0.663  -2.175  -4.106  0.00  0.00           H+0
HETATM   75  H   UNK     0       0.010  -2.596  -6.374  0.00  0.00           H+0
HETATM   76  H   UNK     0      -0.243  -4.170  -7.139  0.00  0.00           H+0
HETATM   77  H   UNK     0       0.833  -4.037  -5.752  0.00  0.00           H+0
HETATM   78  H   UNK     0      -2.740  -4.033  -6.870  0.00  0.00           H+0
HETATM   79  H   UNK     0      -3.468  -3.696  -5.301  0.00  0.00           H+0
HETATM   80  H   UNK     0      -2.578  -2.420  -6.150  0.00  0.00           H+0
HETATM   81  H   UNK     0      -2.913  -5.423  -3.508  0.00  0.00           H+0
HETATM   82  H   UNK     0      -1.996  -6.908  -3.520  0.00  0.00           H+0
HETATM   83  H   UNK     0       0.703  -6.577  -3.077  0.00  0.00           H+0
HETATM   84  H   UNK     0       0.884  -5.953  -1.444  0.00  0.00           H+0
HETATM   85  H   UNK     0      -0.509  -8.155  -2.365  0.00  0.00           H+0
HETATM   86  H   UNK     0      -2.171  -5.999  -0.789  0.00  0.00           H+0
HETATM   87  H   UNK     0      -3.530  -4.263  -0.660  0.00  0.00           H+0
HETATM   88  H   UNK     0      -0.271  -5.057   0.280  0.00  0.00           H+0
HETATM   89  H   UNK     0      -1.692  -4.180   0.798  0.00  0.00           H+0
HETATM   90  H   UNK     0      -2.056  -2.047  -1.543  0.00  0.00           H+0
HETATM   91  H   UNK     0      -2.229  -1.977   0.193  0.00  0.00           H+0
HETATM   92  H   UNK     0      -1.126  -0.892  -0.649  0.00  0.00           H+0
HETATM   93  H   UNK     0       2.112  -4.124   0.164  0.00  0.00           H+0
HETATM   94  H   UNK     0       2.490  -3.378   1.703  0.00  0.00           H+0
HETATM   95  H   UNK     0       1.165  -4.478   1.609  0.00  0.00           H+0
HETATM   96  H   UNK     0      -0.943  -1.536   1.811  0.00  0.00           H+0
HETATM   97  H   UNK     0      -0.472  -3.074   2.491  0.00  0.00           H+0
HETATM   98  H   UNK     0       1.526  -2.037   3.491  0.00  0.00           H+0
HETATM   99  H   UNK     0       0.059  -1.196   3.911  0.00  0.00           H+0
HETATM  100  H   UNK     0       0.425   0.370   1.972  0.00  0.00           H+0
HETATM  101  H   UNK     0       0.207   0.550   5.099  0.00  0.00           H+0
HETATM  102  H   UNK     0       0.694   2.233   5.053  0.00  0.00           H+0
HETATM  103  H   UNK     0      -0.390   1.603   3.808  0.00  0.00           H+0
HETATM  104  H   UNK     0       3.776   0.384   4.026  0.00  0.00           H+0
HETATM  105  H   UNK     0       2.537  -0.420   4.992  0.00  0.00           H+0
HETATM  106  H   UNK     0       2.965   1.258   5.306  0.00  0.00           H+0
HETATM  107  H   UNK     0       1.241   2.616   2.201  0.00  0.00           H+0
HETATM  108  H   UNK     0       2.607   4.702   2.151  0.00  0.00           H+0
HETATM  109  H   UNK     0       3.431   6.902   2.488  0.00  0.00           H+0
HETATM  110  H   UNK     0       4.510   7.314   5.332  0.00  0.00           H+0
HETATM  111  H   UNK     0       4.544   8.539   4.040  0.00  0.00           H+0
HETATM  112  H   UNK     0       5.452   7.019   3.882  0.00  0.00           H+0
HETATM  113  H   UNK     0       1.945   8.466   3.869  0.00  0.00           H+0
HETATM  114  H   UNK     0       2.317   6.382   5.707  0.00  0.00           H+0
HETATM  115  H   UNK     0       0.824   6.950   2.283  0.00  0.00           H+0
HETATM  116  H   UNK     0      -0.226   7.230   4.876  0.00  0.00           H+0
HETATM  117  H   UNK     0       0.617   4.834   4.488  0.00  0.00           H+0
HETATM  118  H   UNK     0      -1.657   5.645   2.559  0.00  0.00           H+0
HETATM  119  H   UNK     0      -3.394   5.320   4.168  0.00  0.00           H+0
HETATM  120  H   UNK     0      -4.306   4.303   6.149  0.00  0.00           H+0
HETATM  121  H   UNK     0      -2.580   4.585   6.447  0.00  0.00           H+0
HETATM  122  H   UNK     0      -3.925   2.173   5.913  0.00  0.00           H+0
HETATM  123  H   UNK     0      -3.500   2.279   3.636  0.00  0.00           H+0
HETATM  124  H   UNK     0      -5.630   2.880   2.937  0.00  0.00           H+0
HETATM  125  H   UNK     0      -3.999   4.611   1.722  0.00  0.00           H+0
HETATM  126  H   UNK     0      -4.191   3.005   0.247  0.00  0.00           H+0
HETATM  127  H   UNK     0      -1.605   2.670   1.828  0.00  0.00           H+0
HETATM  128  H   UNK     0      -1.884   2.132  -0.156  0.00  0.00           H+0
HETATM  129  H   UNK     0       1.167   2.118  -2.090  0.00  0.00           H+0
HETATM  130  H   UNK     0      -0.127   1.094  -1.493  0.00  0.00           H+0
HETATM  131  H   UNK     0      -0.348   3.265  -3.666  0.00  0.00           H+0
HETATM  132  H   UNK     0       0.524   1.118  -4.182  0.00  0.00           H+0
HETATM  133  H   UNK     0      -2.545   1.397  -2.625  0.00  0.00           H+0
HETATM  134  H   UNK     0      -2.535   2.167  -4.798  0.00  0.00           H+0
HETATM  135  H   UNK     0      -2.294   4.423  -2.168  0.00  0.00           H+0
HETATM  136  H   UNK     0      -4.330   3.386  -2.342  0.00  0.00           H+0
HETATM  137  H   UNK     0       3.470   2.927   1.194  0.00  0.00           H+0
HETATM  138  H   UNK     0       4.153   1.725   2.235  0.00  0.00           H+0
HETATM  139  H   UNK     0       3.625   0.800   0.034  0.00  0.00           H+0
HETATM  140  H   UNK     0       1.971   1.393   0.125  0.00  0.00           H+0
HETATM  141  H   UNK     0       4.069  -1.703   1.011  0.00  0.00           H+0
HETATM  142  H   UNK     0       4.364  -0.433   2.146  0.00  0.00           H+0
HETATM  143  H   UNK     0       3.416  -1.803   2.645  0.00  0.00           H+0
HETATM  144  H   UNK     0       0.753  -0.516  -0.116  0.00  0.00           H+0
CONECT    1    2   67   68   69                                             
CONECT    2    3    1                                                       
CONECT    3   66    4    2   70                                             
CONECT    4    5    3   71                                                  
CONECT    5   20    6    4                                                  
CONECT    6    5   14   72    7                                             
CONECT    7    6    8   73   74                                             
CONECT    8   11    7    9   10                                             
CONECT    9    8   75   76   77                                             
CONECT   10    8   78   79   80                                             
CONECT   11   13    8   12                                                  
CONECT   12   11                                                            
CONECT   13   14   11   81   82                                             
CONECT   14   17    6   13   15                                             
CONECT   15   14   16   83   84                                             
CONECT   16   15   85                                                       
CONECT   17   19   14   18   86                                             
CONECT   18   17   87                                                       
CONECT   19   20   17   88   89                                             
CONECT   20    5   19   22   21                                             
CONECT   21   20   90   91   92                                             
CONECT   22   23   24   66   20                                             
CONECT   23   22   93   94   95                                             
CONECT   24   25   22   96   97                                             
CONECT   25   26   24   98   99                                             
CONECT   26   27   64   25  100                                             
CONECT   27   29   30   26   28                                             
CONECT   28   27  101  102  103                                             
CONECT   29   27  104  105  106                                             
CONECT   30   27   62   31  107                                             
CONECT   31   30   32                                                       
CONECT   32   33   40   31  108                                             
CONECT   33   34   32                                                       
CONECT   34   36   33   35  109                                             
CONECT   35   34  110  111  112                                             
CONECT   36   38   34   37  113                                             
CONECT   37   36  114                                                       
CONECT   38   40   36   39  115                                             
CONECT   39   38  116                                                       
CONECT   40   38   41   32  117                                             
CONECT   41   40   42                                                       
CONECT   42   51   43   41  118                                             
CONECT   43   44   42                                                       
CONECT   44   47   43   45  119                                             
CONECT   45   46   44  120  121                                             
CONECT   46   45  122                                                       
CONECT   47   49   44   48  123                                             
CONECT   48   47  124                                                       
CONECT   49   51   47   50  125                                             
CONECT   50   49  126                                                       
CONECT   51   42   49   52  127                                             
CONECT   52   51   53                                                       
CONECT   53   60   54   52  128                                             
CONECT   54   55   53                                                       
CONECT   55   56   54  129  130                                             
CONECT   56   58   55   57  131                                             
CONECT   57   56  132                                                       
CONECT   58   60   56   59  133                                             
CONECT   59   58  134                                                       
CONECT   60   53   58   61  135                                             
CONECT   61   60  136                                                       
CONECT   62   63   30  137  138                                             
CONECT   63   62   64  139  140                                             
CONECT   64   65   63   26   66                                             
CONECT   65   64  141  142  143                                             
CONECT   66   22    3   64  144                                             
CONECT   67    1                                                            
CONECT   68    1                                                            
CONECT   69    1                                                            
CONECT   70    3                                                            
CONECT   71    4                                                            
CONECT   72    6                                                            
CONECT   73    7                                                            
CONECT   74    7                                                            
CONECT   75    9                                                            
CONECT   76    9                                                            
CONECT   77    9                                                            
CONECT   78   10                                                            
CONECT   79   10                                                            
CONECT   80   10                                                            
CONECT   81   13                                                            
CONECT   82   13                                                            
CONECT   83   15                                                            
CONECT   84   15                                                            
CONECT   85   16                                                            
CONECT   86   17                                                            
CONECT   87   18                                                            
CONECT   88   19                                                            
CONECT   89   19                                                            
CONECT   90   21                                                            
CONECT   91   21                                                            
CONECT   92   21                                                            
CONECT   93   23                                                            
CONECT   94   23                                                            
CONECT   95   23                                                            
CONECT   96   24                                                            
CONECT   97   24                                                            
CONECT   98   25                                                            
CONECT   99   25                                                            
CONECT  100   26                                                            
CONECT  101   28                                                            
CONECT  102   28                                                            
CONECT  103   28                                                            
CONECT  104   29                                                            
CONECT  105   29                                                            
CONECT  106   29                                                            
CONECT  107   30                                                            
CONECT  108   32                                                            
CONECT  109   34                                                            
CONECT  110   35                                                            
CONECT  111   35                                                            
CONECT  112   35                                                            
CONECT  113   36                                                            
CONECT  114   37                                                            
CONECT  115   38                                                            
CONECT  116   39                                                            
CONECT  117   40                                                            
CONECT  118   42                                                            
CONECT  119   44                                                            
CONECT  120   45                                                            
CONECT  121   45                                                            
CONECT  122   46                                                            
CONECT  123   47                                                            
CONECT  124   48                                                            
CONECT  125   49                                                            
CONECT  126   50                                                            
CONECT  127   51                                                            
CONECT  128   53                                                            
CONECT  129   55                                                            
CONECT  130   55                                                            
CONECT  131   56                                                            
CONECT  132   57                                                            
CONECT  133   58                                                            
CONECT  134   59                                                            
CONECT  135   60                                                            
CONECT  136   61                                                            
CONECT  137   62                                                            
CONECT  138   62                                                            
CONECT  139   63                                                            
CONECT  140   63                                                            
CONECT  141   65                                                            
CONECT  142   65                                                            
CONECT  143   65                                                            
CONECT  144   66                                                            
MASTER        0    0    0    0    0    0    0    0  144    0  302    0
END

RDKit          3D

144151  0  0  0  0  0  0  0  0999 V2000
    3.8155   -0.4100   -2.4993 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5588   -0.3904   -1.8286 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2974   -1.5940   -1.0906 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5336   -2.4913   -2.0270 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3559   -3.1046   -1.7908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2462   -3.9606   -2.9086 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1113   -3.1565   -3.9052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2962   -3.9313   -5.2356 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1070   -3.6673   -6.1744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5918   -3.4928   -5.9276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3807   -5.4331   -4.9361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0745   -6.2949   -5.7594 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8929   -5.8186   -3.5684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9605   -5.2741   -2.4479 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1493   -6.3277   -2.1636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3872   -7.5304   -1.6267 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8097   -5.0362   -1.1703 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9858   -4.2832   -1.4674 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0219   -4.3387   -0.0557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3604   -2.9745   -0.4411 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4939   -1.9188   -0.6171 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6954   -2.5058    0.7242 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6689   -3.6769    1.0575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0725   -2.1620    2.0310 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7379   -1.4026    3.0785 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2880   -0.0959    2.4787 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7087    0.9907    3.5344 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4849    1.3627    4.4206 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8082    0.5234    4.5072 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1206    2.2798    2.7564 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5389    3.2923    3.6748 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3701    4.6433    3.2201 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3445    5.4173    3.9329 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3248    6.8003    3.5751 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5201    7.4646    4.2469 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9969    7.3870    4.0524 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8303    7.1986    5.4708 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8366    6.6800    3.3454 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3901    7.1785    3.9104 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9166    5.1458    3.4800 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0630    4.5058    2.5134 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3435    4.6118    2.7406 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6616    4.2033    4.0706 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0646    4.2884    4.3531 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2942    4.0108    5.8476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1138    2.6364    6.1882 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8210    3.3115    3.4492 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2298    3.3630    3.6901 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5408    3.6481    1.9824 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2096    2.6648    1.1722 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0306    3.6762    1.7135 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8091    4.1557    0.3753 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5981    3.1065   -0.5749 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2128    3.0829   -0.9233 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0895    2.0879   -1.8973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6689    2.3251   -3.2012 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4379    1.2775   -4.1478 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1687    2.3877   -2.9097 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8945    2.7471   -4.0960 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4727    3.4022   -1.8082 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8750    3.3243   -1.4755 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2212    2.0067    1.7353 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7834    0.9568    0.7161 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3136   -0.4012    1.3200 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5915   -1.1276    1.8065 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5075   -1.2429    0.2056 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6331   -0.5197   -1.7805 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9371    0.5436   -3.0201 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8544   -1.2156   -3.2377 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2362   -2.0972   -0.8396 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0080   -2.6333   -2.9961 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6213   -4.2947   -3.4992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0932   -2.9518   -3.4668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6630   -2.1747   -4.1058 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0100   -2.5964   -6.3742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2428   -4.1699   -7.1392 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8333   -4.0367   -5.7517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7399   -4.0330   -6.8697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4679   -3.6959   -5.3014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5779   -2.4202   -6.1504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9126   -5.4235   -3.5078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9961   -6.9079   -3.5204 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7032   -6.5772   -3.0769 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8839   -5.9526   -1.4442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5094   -8.1550   -2.3646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1708   -5.9993   -0.7893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5296   -4.2632   -0.6595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2712   -5.0568    0.2798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6925   -4.1797    0.7984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0558   -2.0470   -1.5430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2293   -1.9773    0.1926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1262   -0.8922   -0.6487 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1124   -4.1243    0.1635 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4902   -3.3776    1.7026 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1652   -4.4775    1.6095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9426   -1.5360    1.8114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4717   -3.0740    2.4912 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5262   -2.0366    3.4913 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0590   -1.1956    3.9108 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4251    0.3695    1.9716 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2069    0.5504    5.0995 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6936    2.2328    5.0530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3901    1.6031    3.8078 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7758    0.3838    4.0261 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5373   -0.4202    4.9923 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9646    1.2578    5.3063 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2409    2.6156    2.2012 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6066    4.7018    2.1510 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4306    6.9020    2.4878 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5096    7.3137    5.3316 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5443    8.5387    4.0399 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4523    7.0194    3.8822 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9454    8.4657    3.8694 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3172    6.3818    5.7072 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8243    6.9502    2.2828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2258    7.2301    4.8757 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6172    4.8337    4.4877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6572    5.6453    2.5593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3943    5.3197    4.1682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3056    4.3035    6.1491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5803    4.5850    6.4469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9250    2.1730    5.9133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4996    2.2791    3.6359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6300    2.8800    2.9373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9992    4.6109    1.7225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1911    3.0051    0.2473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6054    2.6697    1.8283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8836    2.1322   -0.1563 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1671    2.1177   -2.0898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1267    1.0941   -1.4933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3477    3.2649   -3.6656 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5238    1.1184   -4.1820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5449    1.3965   -2.6254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5350    2.1667   -4.7977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2941    4.4231   -2.1676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3304    3.3863   -2.3421 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4698    2.9274    1.1944 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1534    1.7252    2.2354 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6246    0.7997    0.0339 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9708    1.3926    0.1254 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0691   -1.7031    1.0106 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3639   -0.4329    2.1461 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4160   -1.8025    2.6446 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7533   -0.5164   -0.1164 H   0  0  0  0  0  0  0  0  0  0  0  0
 40 38  1  0
 42 51  1  0
 51 49  1  0
 49 47  1  0
 47 44  1  0
 44 43  1  0
 43 42  1  0
 47 48  1  0
 49 50  1  0
 51 52  1  0
 27 29  1  1
 45 46  1  0
 38 36  1  0
 64 65  1  1
 62 63  1  0
 22 23  1  1
 30 27  1  0
  5 20  1  0
 27 26  1  0
 64 63  1  0
 64 26  1  0
 36 34  1  0
  5  6  1  0
 20 19  1  0
 19 17  1  0
 17 14  1  0
  6 14  1  0
 34 33  1  0
 33 32  1  0
 26 25  1  0
 25 24  1  0
 26100  1  6
 24 22  1  0
 66 22  1  0
  6 72  1  6
  6  7  1  0
 36 37  1  0
 14 13  1  0
 34 35  1  0
 13 11  1  0
 11  8  1  0
  8  7  1  0
 17 18  1  0
  8  9  1  6
 38 39  1  0
  8 10  1  0
 66  3  1  0
 14 15  1  1
 16 15  1  0
 22 20  1  0
  5  4  2  0
  4  3  1  0
 64 66  1  0
 40 41  1  0
 62 30  1  0
 27 28  1  0
 53 60  1  0
 60 58  1  0
 58 56  1  0
 56 55  1  0
 55 54  1  0
 54 53  1  0
 56 57  1  0
 58 59  1  0
 60 61  1  0
 32 40  1  0
 11 12  2  0
 20 21  1  6
  3  2  1  0
 30 31  1  0
  2  1  1  0
 32 31  1  0
 44 45  1  0
 42 41  1  0
 53 52  1  0
 32108  1  6
 36113  1  1
 38115  1  6
 39116  1  0
 40117  1  1
 34109  1  6
 62137  1  0
 62138  1  0
 30107  1  6
 63139  1  0
 63140  1  0
 25 98  1  0
 25 99  1  0
 24 96  1  0
 24 97  1  0
  4 71  1  0
  3 70  1  1
 66144  1  6
 28101  1  0
 28102  1  0
 28103  1  0
 21 90  1  0
 21 91  1  0
 21 92  1  0
 29104  1  0
 29105  1  0
 29106  1  0
 65141  1  0
 65142  1  0
 65143  1  0
 23 93  1  0
 23 94  1  0
 23 95  1  0
 16 85  1  0
 19 88  1  0
 19 89  1  0
 17 86  1  1
 13 81  1  0
 13 82  1  0
  7 73  1  0
  7 74  1  0
 18 87  1  0
  9 75  1  0
  9 76  1  0
  9 77  1  0
 10 78  1  0
 10 79  1  0
 10 80  1  0
 15 83  1  0
 15 84  1  0
 42118  1  6
 47123  1  1
 48124  1  0
 49125  1  6
 50126  1  0
 51127  1  6
 45120  1  0
 45121  1  0
 44119  1  6
 46122  1  0
 37114  1  0
 35110  1  0
 35111  1  0
 35112  1  0
 53128  1  1
 56131  1  6
 57132  1  0
 58133  1  1
 59134  1  0
 60135  1  6
 61136  1  0
 55129  1  0
 55130  1  0
  1 67  1  0
  1 68  1  0
  1 69  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₈H₇₈O₁₈

Average Mass

943.1340 Da

Monoisotopic Mass

942.51882 Da

IUPAC Name

(4aS,5R,6aS,6bR,8aR,10S,12aS,12bR,13R,14bS)-10-{[(2R,3R,4S,5R,6R)-3-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-5-hydroxy-4a-(hydroxymethyl)-13-methoxy-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicen-3-one

Traditional Name

(4aS,5R,6aS,6bR,8aR,10S,12aS,12bR,13R,14bS)-10-{[(2R,3R,4S,5R,6R)-3-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-5-hydroxy-4a-(hydroxymethyl)-13-methoxy-2,2,6a,6b,9,9,12a-heptamethyl-4,5,6,7,8,8a,10,11,12,12b,13,14b-dodecahydro-1H-picen-3-one

CAS Registry Number

Not Available

SMILES

[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(O[C@@]2([H])[C@]([H])(O[C@@]3([H])C([H])([H])C([H])([H])[C@@]4(C([H])([H])[H])[C@@]([H])(C([H])([H])C([H])([H])[C@]5(C([H])([H])[H])[C@]4([H])[C@]([H])(OC([H])([H])[H])C([H])=C4[C@]6([H])C([H])([H])C(C(=O)C([H])([H])[C@]6(C([H])([H])O[H])[C@]([H])(O[H])C([H])([H])[C@@]54C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C3(C([H])([H])[H])C([H])([H])[H])O[C@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@]2([H])O[H])[C@]([H])(O[C@]2([H])OC([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/C48H78O18/c1-21-31(54)34(57)37(66-42-38(35(58)33(56)26(18-49)63-42)65-40-36(59)32(55)24(51)19-61-40)41(62-21)64-30-11-12-45(6)27(44(30,4)5)10-13-46(7)39(45)25(60-9)14-22-23-15-43(2,3)28(52)17-48(23,20-50)29(53)16-47(22,46)8/h14,21,23-27,29-42,49-51,53-59H,10-13,15-20H2,1-9H3/t21-,23+,24-,25-,26-,27+,29-,30+,31+,32+,33-,34+,35+,36-,37-,38-,39-,40+,41+,42+,45+,46-,47-,48-/m1/s1

InChI Key

HGHNDJYLDQQDJJ-PFMHQNLJSA-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
Bupleurum rotundifolium	JEOL database	Fujioka, T., et al, Chem. Pharm. Bull. 54, 1694 (2006)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpene saponins. These are glycosylated derivatives of triterpene sapogenins. The sapogenin moiety backbone is usually based on the oleanane, ursane, taraxastane, bauerane, lanostane, lupeol, lupane, dammarane, cycloartane, friedelane, hopane, 9b,19-cyclo-lanostane, cycloartane, or cycloartanol skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene glycosides

Direct Parent

Triterpene saponins

Alternative Parents

Substituents

Triterpene saponin
Triterpenoid
Oligosaccharide
Glycosyl compound
O-glycosyl compound
Oxane
Cyclic alcohol
Ketone
Secondary alcohol
Cyclic ketone
Polyol
Organoheterocyclic compound
Oxacycle
Acetal
Ether
Dialkyl ether
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Carbonyl group
Primary alcohol
Alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic 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	1.05	ALOGPS
logP	0.079	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Acidic)	12.03	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	18	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	283.98 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	231.81 m³·mol⁻¹	ChemAxon
Polarizability	99.76 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	Yes	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

17255872

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

16097924

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Fujioka, T., et al. (2006). Fujioka, T., et al, Chem. Pharm. Bull. 54, 1694 (2006). Chem. Pharm. Bull..

Showing NP-Card for rotundioside N (NP0030161)

MOL for NP0030161 (rotundioside N)

3D MOL for NP0030161 (rotundioside N)

3D SDF for NP0030161 (rotundioside N)

3D-SDF for NP0030161 (rotundioside N)

PDB for NP0030161 (rotundioside N)

3D PDB for NP0030161 (rotundioside N)

SMILES for NP0030161 (rotundioside N)

INCHI for NP0030161 (rotundioside N)

Structure for NP0030161 (rotundioside N)

3D Structure for NP0030161 (rotundioside N)