NP-MRD: Showing NP-Card for Voatriafricanine A (NP0331494)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

1.0

Created at

2023-02-08 04:00:45 UTC

Updated at

2024-05-14 00:43:30 UTC

NP-MRD ID

NP0331494

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Voatriafricanine A

Description

Not Available

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652307182219503D          

146162  0  0  0  0            999 V2000
    5.9103    1.4508   -2.8269 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7125    0.3876   -2.1527 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3115   -0.8342   -1.7328 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3823   -1.8267   -1.2126 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0453   -2.4786    0.0748 N   0  0  2  0  0  0  0  0  0  0  0  0
    7.6041   -3.8202    0.1782 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5887   -2.4123    0.3086 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9555   -2.9580    1.5657 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7626   -2.1176    1.9864 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2301   -0.9236    1.4454 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2544   -0.5396    2.3610 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0580   -1.4629    3.3502 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1515   -1.4616    4.4177 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1801   -2.5505    5.2909 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0908   -3.5886    5.1085 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9998   -3.5580    4.0447 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9790   -2.4749    3.1395 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5520    0.0407    0.2456 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4755    1.1521    0.1223 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9030    2.4898    0.2361 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0026    3.5382    0.0883 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6685    3.2502   -0.1823 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1923    1.9289   -0.3053 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1054    0.8815   -0.1483 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6468   -0.3999   -0.1996 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1911    1.9150   -0.5780 N   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1053    0.7678   -0.3587 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4031    0.6618    1.1367 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9849    2.0056    1.6615 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0461    3.1814    1.3580 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6783    4.5180    1.7505 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7862    5.7649    1.4070 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5174    6.5145    2.7373 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5516    7.4900    2.9193 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4217    7.4537    1.7865 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6353    6.8055    0.6497 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8298    7.8491   -0.1420 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3373    7.8356    0.1420 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2614    6.5129   -0.0044 N   0  0  2  0  0  0  0  0  0  0  0  0
    0.4396    6.1408   -1.4205 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4486    4.9405   -1.6747 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4890    4.2329   -0.3235 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4452    5.4005    0.6993 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6544    3.2316   -0.1296 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7675    3.5586   -0.9365 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4198   -0.4522    1.3877 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4961   -0.6382    2.8231 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5686   -1.6734    3.1857 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9723   -2.2042    1.8929 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0265   -1.8245    0.8285 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2396   -2.7950    1.0059 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0877   -3.1639   -0.1799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3149   -3.9421    0.1832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6238   -4.1970    1.3402 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0315   -4.3192   -0.9080 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2323   -5.0255   -0.5956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6351   -2.9952   -1.4317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0212   -3.7310   -2.5612 N   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8195   -4.1404   -3.1784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6528   -5.1097   -4.1444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3556   -5.3509   -4.6053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2621   -4.6189   -4.1049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4454   -3.6153   -3.1475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7348   -3.3687   -2.7082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3060   -2.3055   -1.7618 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5208   -1.0347   -2.6025 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1815   -0.3370   -2.4841 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8546   -0.4930   -1.0606 N   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4147   -1.7917   -0.5965 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7149   -0.4467   -1.2398 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8528   -1.3792   -1.7507 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8272   -2.7134   -0.9937 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4557   -3.3905   -0.9451 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4054   -2.8986   -0.5593 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5396   -4.6451   -1.4932 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2994   -5.3506   -1.5184 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5573    2.0341   -3.4855 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1220    1.0287   -3.4562 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4774    2.1341   -2.0911 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7683    0.6458   -2.0510 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5249   -2.5762   -2.0047 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3504   -1.3250   -1.0847 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6931   -3.7899    0.0544 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1954   -4.5077   -0.5706 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4193   -4.2467    1.1704 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5451   -1.3421    0.5223 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6796   -2.9148    2.3894 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6749   -4.0106    1.4484 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7067    0.3062    2.2928 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4544   -0.6423    4.5648 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4859   -2.5847    6.1267 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1035   -4.4250    5.8023 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7143   -4.3665    3.9201 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4969    0.5325    0.5300 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9480    2.7214    0.4365 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3503    4.5627    0.1971 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3416   -1.0785   -0.1042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0725    1.1028   -0.7670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4768    0.4786    1.6944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1452    1.9441    2.7466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9694    2.1860    1.2129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1545    3.0293    1.9808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6538    4.6013    1.2503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9245    4.4851    2.8201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5597    7.0403    2.7645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5058    5.8493    3.6086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2914    6.8466    2.0590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7795    8.4629    1.5624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3356    6.3442   -0.0585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9878    7.6657   -1.2155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2162    8.8612    0.0274 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1694    8.5521   -0.5195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1383    8.2264    1.1434 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4905    5.8785   -1.5836 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2158    6.9475   -2.1290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0680    4.3158   -2.4885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4412    5.3043   -1.9645 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2308    5.1040    1.5166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5359    3.1418   -1.7862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4114   -0.1508    1.0301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1214   -2.4477    3.7303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8100   -1.2569    3.8544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7577   -3.2781    1.9525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0133   -1.7123    1.7008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9103   -2.4038    1.7821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8658   -3.7504    1.3999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7152   -5.3044   -1.5350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0086   -5.9398   -0.0353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9173   -4.3816   -0.0328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7008   -4.4713   -2.3969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4932   -5.6756   -4.5265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1877   -6.1159   -5.3590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2626   -4.8271   -4.4785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6007   -3.0396   -2.7812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3171   -0.4141   -2.1726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7786   -1.2184   -3.6530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4119   -0.8188   -3.0939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2371    0.7010   -2.8316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5508   -2.4718   -0.5569 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7729    0.4586   -1.8571 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7742   -0.8789   -1.5914 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6263   -1.5987   -2.8052 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4252   -3.4235   -1.5893 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4789   -6.3418   -1.9429 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5759   -4.8260   -2.1493 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9098   -5.4779   -0.5034 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 10 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 32 31  1  1  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 42 41  1  6  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 44 45  1  6  0  0  0
 28 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 50 49  1  1  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  2  0  0  0  0
 53 55  1  0  0  0  0
 55 56  1  0  0  0  0
 52 57  2  0  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 59 60  2  0  0  0  0
 60 61  1  0  0  0  0
 61 62  2  0  0  0  0
 62 63  1  0  0  0  0
 63 64  2  0  0  0  0
 64 65  1  0  0  0  0
 65 66  1  6  0  0  0
 66 67  1  0  0  0  0
 67 68  1  0  0  0  0
 68 69  1  0  0  0  0
 18 70  1  0  0  0  0
 70 71  1  0  0  0  0
 71 72  1  0  0  0  0
 72 73  1  0  0  0  0
 73 74  2  0  0  0  0
 73 75  1  0  0  0  0
 75 76  1  0  0  0  0
 71  3  1  0  0  0  0
 72  7  1  0  0  0  0
 17  9  1  0  0  0  0
 24 19  1  0  0  0  0
 44 26  1  0  0  0  0
 50 46  1  0  0  0  0
 65 57  1  0  0  0  0
 17 12  1  0  0  0  0
 42 22  1  0  0  0  0
 69 50  1  0  0  0  0
 68 27  1  0  0  0  0
 44 30  1  0  0  0  0
 64 59  1  0  0  0  0
 69 65  1  0  0  0  0
 36 32  1  0  0  0  0
 43 39  1  0  0  0  0
 43 32  1  0  0  0  0
  1 77  1  0  0  0  0
  1 78  1  0  0  0  0
  1 79  1  0  0  0  0
  2 80  1  0  0  0  0
  4 81  1  0  0  0  0
  4 82  1  0  0  0  0
  6 83  1  0  0  0  0
  6 84  1  0  0  0  0
  6 85  1  0  0  0  0
  7 86  1  1  0  0  0
  8 87  1  0  0  0  0
  8 88  1  0  0  0  0
 11 89  1  0  0  0  0
 13 90  1  0  0  0  0
 14 91  1  0  0  0  0
 15 92  1  0  0  0  0
 16 93  1  0  0  0  0
 18 94  1  1  0  0  0
 20 95  1  0  0  0  0
 21 96  1  0  0  0  0
 25 97  1  0  0  0  0
 27 98  1  6  0  0  0
 28 99  1  1  0  0  0
 29100  1  0  0  0  0
 29101  1  0  0  0  0
 30102  1  1  0  0  0
 31103  1  0  0  0  0
 31104  1  0  0  0  0
 33105  1  0  0  0  0
 33106  1  0  0  0  0
 35107  1  0  0  0  0
 35108  1  0  0  0  0
 36109  1  6  0  0  0
 37110  1  0  0  0  0
 37111  1  0  0  0  0
 38112  1  0  0  0  0
 38113  1  0  0  0  0
 40114  1  0  0  0  0
 40115  1  0  0  0  0
 41116  1  0  0  0  0
 41117  1  0  0  0  0
 43118  1  1  0  0  0
 45119  1  0  0  0  0
 46120  1  6  0  0  0
 48121  1  0  0  0  0
 48122  1  0  0  0  0
 49123  1  0  0  0  0
 49124  1  0  0  0  0
 51125  1  0  0  0  0
 51126  1  0  0  0  0
 56127  1  0  0  0  0
 56128  1  0  0  0  0
 56129  1  0  0  0  0
 58130  1  0  0  0  0
 60131  1  0  0  0  0
 61132  1  0  0  0  0
 62133  1  0  0  0  0
 63134  1  0  0  0  0
 66135  1  0  0  0  0
 66136  1  0  0  0  0
 67137  1  0  0  0  0
 67138  1  0  0  0  0
 69139  1  1  0  0  0
 70140  1  0  0  0  0
 70141  1  0  0  0  0
 71142  1  6  0  0  0
 72143  1  6  0  0  0
 76144  1  0  0  0  0
 76145  1  0  0  0  0
 76146  1  0  0  0  0
M  END

     RDKit          3D

146162  0  0  0  0  0  0  0  0999 V2000
   -1.2292    3.2564    2.5228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2241    4.0505    1.7898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4671    3.6198    1.5249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3572    4.5405    0.7753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6583    4.0182    0.3897 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6887    4.5230    1.2741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5184    2.5921    0.4597 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.3099    1.6682   -0.3348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3152    0.7759   -1.0615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9550    0.5142   -0.9068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6140   -0.3516   -1.8797 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6869   -0.6605   -2.6513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8838   -1.4736   -3.7457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1136   -1.6098   -4.3529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1859   -0.9157   -3.8577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0058   -0.0859   -2.7476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7745    0.0570   -2.1321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8384    0.9332    0.0258 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9537   -0.3101    0.0310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5582   -1.5428    0.2043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8281   -2.6975    0.2222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4555   -2.5996    0.0603 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1768   -1.3938   -0.1122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6075   -0.2249   -0.1258 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0651    0.9444   -0.2996 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5525   -1.5221   -0.1880 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7548   -0.7583   -0.3743 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3544   -0.5805    1.0545 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5172   -1.9884    1.6302 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2781   -2.8122    1.5967 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4942   -4.1972    2.0643 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2287   -5.0137    2.0855 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5482   -4.6961    3.4265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2305   -5.8156    3.6326 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3936   -6.9219    3.1206 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6098   -6.4500    2.3492 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8989   -7.2559    1.1400 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2649   -6.7490   -0.1116 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1077   -5.9313    0.1111 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3650   -5.4735   -1.1630 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4403   -4.2498   -1.4186 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6100   -3.6706    0.0089 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3198   -4.7921    0.9430 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8485   -2.9413    0.1187 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9191   -3.4104   -0.6297 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7274   -0.0303    0.8247 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4062    0.2298    2.0134 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9718    1.4803    2.4406 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8116    2.2779    1.1762 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7034    1.2418    0.0460 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0138    1.3335   -0.7040 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1075    2.6955   -1.2751 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3261    3.5054   -1.1380 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3089    2.9654   -0.5524 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4679    4.7833   -1.5931 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6356    5.5681   -1.4649 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0221    3.1580   -1.8720 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7213    4.4359   -2.4388 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3443    4.4270   -2.7984 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5918    5.4546   -3.3415 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2462    5.2854   -3.5887 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6818    4.0770   -3.2824 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4462    3.0590   -2.7411 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7857    3.2063   -2.4880 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8324    2.2882   -1.9807 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0155    1.1819   -3.0180 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2013    0.0543   -2.4970 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7294    0.3919   -1.1564 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4876    1.5365   -0.7357 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2105    1.0983    1.4334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8109    2.2632    2.0313 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.3518    2.3087    1.9242 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.0533    1.2404    2.5443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4825    0.3453    3.1886 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4238    1.1363    2.4681 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1467    0.0724    3.0898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6670    2.5793    1.8754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4469    3.9802    2.9133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6126    2.7758    3.4512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9727    5.0454    1.4262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8396    4.7500   -0.2056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4866    5.5014    1.3257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3577    3.7529    1.6601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2315    5.1254    2.1097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2930    5.2465    0.6842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5154    2.5554   -0.1148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9000    2.2470   -1.1008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0428    1.0342    0.1808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6783   -0.7832   -2.0984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0603   -2.0426   -4.1728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2475   -2.2516   -5.2080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1545   -1.0211   -4.3328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8543    0.4512   -2.3693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2115    1.7000   -0.4426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6353   -1.5468    0.3259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2976   -3.6440    0.3631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2911    1.8663   -0.3454 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5315   -1.4552   -0.8322 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6967    0.0386    1.6641 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8758   -1.8844    2.6780 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3125   -2.4856    1.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4340   -2.3140    2.1189 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1974   -4.7081    1.3691 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9840   -4.1960    3.0560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0477   -3.7812    3.3580 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3227   -4.6451    4.2336 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6318   -7.6968    3.8642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3033   -7.3901    2.3693 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5010   -6.4731    3.0229 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5966   -8.3208    1.3638 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0169   -7.3091    1.0094 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0356   -6.2722   -0.7566 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9102   -7.6425   -0.6963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4369   -5.2346   -1.1336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1457   -6.2237   -1.9660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0628   -3.5381   -2.0899 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4249   -4.4572   -1.8834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7046   -4.5708    1.3797 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9181   -3.1896   -1.5709 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3143   -0.8128    0.2872 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7205    1.9704    3.0936 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0071    1.3245    2.9718 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8727    2.8579    1.2584 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6208    2.9996    1.0033 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2450    0.5115   -1.3593 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8018    1.3143    0.1145 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5707    4.9989   -1.5167 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6309    6.4133   -2.1762 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6329    6.0526   -0.4490 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3988    5.2140   -2.5578 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0550    6.4065   -3.5804 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6730    6.1148   -4.0199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3603    3.9202   -3.4635 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9572    2.1118   -2.5236 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0444    0.9793   -3.2897 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5160    1.5038   -3.9856 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9140   -0.8137   -2.3636 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3960   -0.2957   -3.1570 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7956    2.1966   -0.1372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2835    0.8398    2.0522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8538    0.1874    1.6594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5526    2.2948    3.1233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5788    3.2378    2.5613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5382   -0.3836    3.9219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0479    0.4864    3.6234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5082   -0.6712    2.3814 H   0  0  0  0  0  0  0  0  0  0  0  0
 25 24  1  0
 24 23  2  0
 23 26  1  0
 26 27  1  0
 27 68  1  0
 68 67  1  0
 67 66  1  0
 65 66  1  6
 65 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  2  0
 57 52  2  0
 52 53  1  0
 53 54  2  0
 53 55  1  0
 55 56  1  0
 52 51  1  0
 50 51  1  6
 50 49  1  0
 49 48  1  0
 48 47  1  0
 47 46  1  0
 46 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 32 31  1  6
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 42 41  1  6
 42 22  1  0
 22 21  2  0
 21 20  1  0
 20 19  2  0
 19 18  1  0
 18 10  1  0
 10  9  2  0
  9 17  1  0
 17 16  2  0
 16 15  1  0
 15 14  2  0
 14 13  1  0
 13 12  2  0
 12 11  1  0
  9  8  1  0
  8  7  1  0
  7  5  1  0
  5  6  1  0
  5  4  1  0
  4  3  1  0
  3  2  2  0
  2  1  1  0
  3 71  1  0
 71 70  1  0
 71 72  1  0
 72 73  1  0
 73 74  2  0
 73 75  1  0
 75 76  1  0
 42 43  1  0
 42 44  1  0
 44 45  1  6
 50 69  1  0
 19 24  1  0
 70 18  1  0
 22 23  1  0
 11 10  1  0
 72  7  1  0
 44 26  1  0
 28 27  1  0
 44 30  1  0
 69 68  1  0
 64 65  1  0
 46 50  1  0
 36 32  1  0
 43 39  1  0
 69 65  1  0
 64 59  1  0
 43 32  1  0
 12 17  1  0
 25 97  1  0
 27 98  1  6
 67137  1  0
 67138  1  0
 66135  1  0
 66136  1  0
 58130  1  0
 60131  1  0
 61132  1  0
 62133  1  0
 63134  1  0
 56127  1  0
 56128  1  0
 56129  1  0
 51125  1  0
 51126  1  0
 49123  1  0
 49124  1  0
 48121  1  0
 48122  1  0
 46120  1  6
 28 99  1  1
 29100  1  0
 29101  1  0
 30102  1  1
 31103  1  0
 31104  1  0
 33105  1  0
 33106  1  0
 35107  1  0
 35108  1  0
 36109  1  1
 37110  1  0
 37111  1  0
 38112  1  0
 38113  1  0
 40114  1  0
 40115  1  0
 41116  1  0
 41117  1  0
 21 96  1  0
 20 95  1  0
 18 94  1  6
 16 93  1  0
 15 92  1  0
 14 91  1  0
 13 90  1  0
 11 89  1  0
  8 87  1  0
  8 88  1  0
  7 86  1  6
  6 83  1  0
  6 84  1  0
  6 85  1  0
  4 81  1  0
  4 82  1  0
  2 80  1  0
  1 77  1  0
  1 78  1  0
  1 79  1  0
 71142  1  1
 70140  1  0
 70141  1  0
 72143  1  1
 76144  1  0
 76145  1  0
 76146  1  0
 43118  1  1
 45119  1  0
 69139  1  1
M  END


  Mrv1652307182219503D          

146162  0  0  0  0            999 V2000
    5.9103    1.4508   -2.8269 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7125    0.3876   -2.1527 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3115   -0.8342   -1.7328 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3823   -1.8267   -1.2126 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0453   -2.4786    0.0748 N   0  0  2  0  0  0  0  0  0  0  0  0
    7.6041   -3.8202    0.1782 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5887   -2.4123    0.3086 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9555   -2.9580    1.5657 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7626   -2.1176    1.9864 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2301   -0.9236    1.4454 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2544   -0.5396    2.3610 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0580   -1.4629    3.3502 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1515   -1.4616    4.4177 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1801   -2.5505    5.2909 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0908   -3.5886    5.1085 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9998   -3.5580    4.0447 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9790   -2.4749    3.1395 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5520    0.0407    0.2456 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4755    1.1521    0.1223 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9030    2.4898    0.2361 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0026    3.5382    0.0883 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6685    3.2502   -0.1823 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1923    1.9289   -0.3053 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1054    0.8815   -0.1483 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6468   -0.3999   -0.1996 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1911    1.9150   -0.5780 N   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1053    0.7678   -0.3587 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4031    0.6618    1.1367 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9849    2.0056    1.6615 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0461    3.1814    1.3580 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6783    4.5180    1.7505 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7862    5.7649    1.4070 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5174    6.5145    2.7373 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5516    7.4900    2.9193 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4217    7.4537    1.7865 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6353    6.8055    0.6497 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8298    7.8491   -0.1420 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3373    7.8356    0.1420 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2614    6.5129   -0.0044 N   0  0  2  0  0  0  0  0  0  0  0  0
    0.4396    6.1408   -1.4205 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4486    4.9405   -1.6747 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4890    4.2329   -0.3235 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4452    5.4005    0.6993 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6544    3.2316   -0.1296 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7675    3.5586   -0.9365 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4198   -0.4522    1.3877 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4961   -0.6382    2.8231 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5686   -1.6734    3.1857 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9723   -2.2042    1.8929 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0265   -1.8245    0.8285 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2396   -2.7950    1.0059 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0877   -3.1639   -0.1799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3149   -3.9421    0.1832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6238   -4.1970    1.3402 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0315   -4.3192   -0.9080 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2323   -5.0255   -0.5956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6351   -2.9952   -1.4317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0212   -3.7310   -2.5612 N   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8195   -4.1404   -3.1784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6528   -5.1097   -4.1444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3556   -5.3509   -4.6053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2621   -4.6189   -4.1049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4454   -3.6153   -3.1475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7348   -3.3687   -2.7082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3060   -2.3055   -1.7618 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5208   -1.0347   -2.6025 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1815   -0.3370   -2.4841 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8546   -0.4930   -1.0606 N   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4147   -1.7917   -0.5965 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7149   -0.4467   -1.2398 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8528   -1.3792   -1.7507 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8272   -2.7134   -0.9937 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4557   -3.3905   -0.9451 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4054   -2.8986   -0.5593 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5396   -4.6451   -1.4932 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2994   -5.3506   -1.5184 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5573    2.0341   -3.4855 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1220    1.0287   -3.4562 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4774    2.1341   -2.0911 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7683    0.6458   -2.0510 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5249   -2.5762   -2.0047 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3504   -1.3250   -1.0847 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6931   -3.7899    0.0544 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1954   -4.5077   -0.5706 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4193   -4.2467    1.1704 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5451   -1.3421    0.5223 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6796   -2.9148    2.3894 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6749   -4.0106    1.4484 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7067    0.3062    2.2928 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4544   -0.6423    4.5648 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4859   -2.5847    6.1267 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1035   -4.4250    5.8023 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7143   -4.3665    3.9201 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4969    0.5325    0.5300 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9480    2.7214    0.4365 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3503    4.5627    0.1971 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3416   -1.0785   -0.1042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0725    1.1028   -0.7670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4768    0.4786    1.6944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1452    1.9441    2.7466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9694    2.1860    1.2129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1545    3.0293    1.9808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6538    4.6013    1.2503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9245    4.4851    2.8201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5597    7.0403    2.7645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5058    5.8493    3.6086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2914    6.8466    2.0590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7795    8.4629    1.5624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3356    6.3442   -0.0585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9878    7.6657   -1.2155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2162    8.8612    0.0274 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1694    8.5521   -0.5195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1383    8.2264    1.1434 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4905    5.8785   -1.5836 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2158    6.9475   -2.1290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0680    4.3158   -2.4885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4412    5.3043   -1.9645 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2308    5.1040    1.5166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5359    3.1418   -1.7862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4114   -0.1508    1.0301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1214   -2.4477    3.7303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8100   -1.2569    3.8544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7577   -3.2781    1.9525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0133   -1.7123    1.7008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9103   -2.4038    1.7821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8658   -3.7504    1.3999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7152   -5.3044   -1.5350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0086   -5.9398   -0.0353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9173   -4.3816   -0.0328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7008   -4.4713   -2.3969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4932   -5.6756   -4.5265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1877   -6.1159   -5.3590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2626   -4.8271   -4.4785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6007   -3.0396   -2.7812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3171   -0.4141   -2.1726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7786   -1.2184   -3.6530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4119   -0.8188   -3.0939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2371    0.7010   -2.8316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5508   -2.4718   -0.5569 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7729    0.4586   -1.8571 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7742   -0.8789   -1.5914 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6263   -1.5987   -2.8052 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4252   -3.4235   -1.5893 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4789   -6.3418   -1.9429 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5759   -4.8260   -2.1493 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9098   -5.4779   -0.5034 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 10 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 32 31  1  1  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 42 41  1  6  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 44 45  1  6  0  0  0
 28 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 50 49  1  1  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  2  0  0  0  0
 53 55  1  0  0  0  0
 55 56  1  0  0  0  0
 52 57  2  0  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 59 60  2  0  0  0  0
 60 61  1  0  0  0  0
 61 62  2  0  0  0  0
 62 63  1  0  0  0  0
 63 64  2  0  0  0  0
 64 65  1  0  0  0  0
 65 66  1  6  0  0  0
 66 67  1  0  0  0  0
 67 68  1  0  0  0  0
 68 69  1  0  0  0  0
 18 70  1  0  0  0  0
 70 71  1  0  0  0  0
 71 72  1  0  0  0  0
 72 73  1  0  0  0  0
 73 74  2  0  0  0  0
 73 75  1  0  0  0  0
 75 76  1  0  0  0  0
 71  3  1  0  0  0  0
 72  7  1  0  0  0  0
 17  9  1  0  0  0  0
 24 19  1  0  0  0  0
 44 26  1  0  0  0  0
 50 46  1  0  0  0  0
 65 57  1  0  0  0  0
 17 12  1  0  0  0  0
 42 22  1  0  0  0  0
 69 50  1  0  0  0  0
 68 27  1  0  0  0  0
 44 30  1  0  0  0  0
 64 59  1  0  0  0  0
 69 65  1  0  0  0  0
 36 32  1  0  0  0  0
 43 39  1  0  0  0  0
 43 32  1  0  0  0  0
  1 77  1  0  0  0  0
  1 78  1  0  0  0  0
  1 79  1  0  0  0  0
  2 80  1  0  0  0  0
  4 81  1  0  0  0  0
  4 82  1  0  0  0  0
  6 83  1  0  0  0  0
  6 84  1  0  0  0  0
  6 85  1  0  0  0  0
  7 86  1  1  0  0  0
  8 87  1  0  0  0  0
  8 88  1  0  0  0  0
 11 89  1  0  0  0  0
 13 90  1  0  0  0  0
 14 91  1  0  0  0  0
 15 92  1  0  0  0  0
 16 93  1  0  0  0  0
 18 94  1  1  0  0  0
 20 95  1  0  0  0  0
 21 96  1  0  0  0  0
 25 97  1  0  0  0  0
 27 98  1  6  0  0  0
 28 99  1  1  0  0  0
 29100  1  0  0  0  0
 29101  1  0  0  0  0
 30102  1  1  0  0  0
 31103  1  0  0  0  0
 31104  1  0  0  0  0
 33105  1  0  0  0  0
 33106  1  0  0  0  0
 35107  1  0  0  0  0
 35108  1  0  0  0  0
 36109  1  6  0  0  0
 37110  1  0  0  0  0
 37111  1  0  0  0  0
 38112  1  0  0  0  0
 38113  1  0  0  0  0
 40114  1  0  0  0  0
 40115  1  0  0  0  0
 41116  1  0  0  0  0
 41117  1  0  0  0  0
 43118  1  1  0  0  0
 45119  1  0  0  0  0
 46120  1  6  0  0  0
 48121  1  0  0  0  0
 48122  1  0  0  0  0
 49123  1  0  0  0  0
 49124  1  0  0  0  0
 51125  1  0  0  0  0
 51126  1  0  0  0  0
 56127  1  0  0  0  0
 56128  1  0  0  0  0
 56129  1  0  0  0  0
 58130  1  0  0  0  0
 60131  1  0  0  0  0
 61132  1  0  0  0  0
 62133  1  0  0  0  0
 63134  1  0  0  0  0
 66135  1  0  0  0  0
 66136  1  0  0  0  0
 67137  1  0  0  0  0
 67138  1  0  0  0  0
 69139  1  1  0  0  0
 70140  1  0  0  0  0
 70141  1  0  0  0  0
 71142  1  6  0  0  0
 72143  1  6  0  0  0
 76144  1  0  0  0  0
 76145  1  0  0  0  0
 76146  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0331494

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C2N3[C@@]4([H])N5C([H])([H])C([H])([H])[C@@]67C(N([H])C8=C([H])C([H])=C([H])C([H])=C68)=C(C(=O)OC([H])([H])[H])C([H])([H])[C@@]6(C([H])([H])C([H])([H])O[C@@]6([H])[C@]4([H])C([H])([H])[C@]4([H])C([H])([H])[C@]68C([H])([H])OC([H])([H])[C@@]6([H])C([H])([H])C([H])([H])N6C([H])([H])C([H])([H])[C@@](C2=C([H])C([H])=C1[C@@]1([H])C2=C(C9=C([H])C([H])=C([H])C([H])=C9N2[H])C([H])([H])[C@@]2([H])N(C([H])([H])[H])C([H])([H])\C(=C(/[H])C([H])([H])[H])[C@]([H])(C1([H])[H])[C@]2([H])C(=O)OC([H])([H])[H])([C@]86[H])[C@@]34O[H])[C@]57[H]

> <INCHI_IDENTIFIER>
InChI=1S/C62H70N6O8/c1-5-32-29-65(2)46-26-39-35-10-6-8-12-44(35)63-48(39)38(25-37(32)47(46)55(71)74-4)36-14-15-43-49(50(36)69)68-53-40(24-34-27-59-31-75-30-33(59)16-20-66-21-18-61(43,57(59)66)62(34,68)72)52-58(19-23-76-52)28-41(54(70)73-3)51-60(17-22-67(53)56(58)60)42-11-7-9-13-45(42)64-51/h5-15,33-34,37-38,40,46-47,52-53,56-57,63-64,69,72H,16-31H2,1-4H3/b32-5-/t33-,34-,37+,38+,40+,46-,47+,52+,53-,56+,57+,58-,59+,60+,61-,62-/m1/s1

> <INCHI_KEY>
ZBOIRXMPOXMRQW-BGLMWHAISA-N

> <FORMULA>
C62H70N6O8

> <MOLECULAR_WEIGHT>
1027.276

> <EXACT_MASS>
1026.525513238

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
146

> <JCHEM_AVERAGE_POLARIZABILITY>
114.37414600400163

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl (2R,6R,17R,21S,22R,24R,26S,30S,36R,43R,44S,45R)-40-[(1R,12S,14R,15E,18S)-15-ethylidene-18-(methoxycarbonyl)-17-methyl-10,17-diazatetracyclo[12.3.1.0^{3,11}.0^{4,9}]octadeca-3(11),4,6,8-tetraen-12-yl]-41,43-dihydroxy-20,28-dioxa-1,3,13,33-tetraazatridecacyclo[22.18.1.1^{3,6}.1^{26,33}.0^{2,22}.0^{6,14}.0^{7,12}.0^{17,21}.0^{26,30}.0^{36,43}.0^{37,42}.0^{17,45}.0^{36,44}]pentatetraconta-7,9,11,14,37,39,41-heptaene-15-carboxylate

> <ALOGPS_LOGP>
5.60

> <JCHEM_LOGP>
5.509158953706924

> <ALOGPS_LOGS>
-4.14

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
17

> <JCHEM_PHYSIOLOGICAL_CHARGE>
3

> <JCHEM_PKA>
12.44765246643928

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.292659041309198

> <JCHEM_PKA_STRONGEST_BASIC>
9.56855006557435

> <JCHEM_POLAR_SURFACE_AREA>
152.29999999999998

> <JCHEM_REFRACTIVITY>
290.33059999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.51e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl (2R,6R,17R,21S,22R,24R,26S,30S,36R,43R,44S,45R)-40-[(1R,12S,14R,15E,18S)-15-ethylidene-18-(methoxycarbonyl)-17-methyl-10,17-diazatetracyclo[12.3.1.0^{3,11}.0^{4,9}]octadeca-3(11),4,6,8-tetraen-12-yl]-41,43-dihydroxy-20,28-dioxa-1,3,13,33-tetraazatridecacyclo[22.18.1.1^{3,6}.1^{26,33}.0^{2,22}.0^{6,14}.0^{7,12}.0^{17,21}.0^{26,30}.0^{36,43}.0^{37,42}.0^{17,45}.0^{36,44}]pentatetraconta-7,9,11,14,37,39,41-heptaene-15-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 18-JUL-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   18-JUL-22         0                                  
HETATM    1  C   UNK     0       5.910   1.451  -2.827  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.713   0.388  -2.153  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.311  -0.834  -1.733  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.382  -1.827  -1.213  0.00  0.00           C+0
HETATM    5  N   UNK     0       7.045  -2.479   0.075  0.00  0.00           N+0
HETATM    6  C   UNK     0       7.604  -3.820   0.178  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.589  -2.412   0.309  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.955  -2.958   1.566  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.763  -2.118   1.986  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.230  -0.924   1.445  0.00  0.00           C+0
HETATM   11  N   UNK     0       2.254  -0.540   2.361  0.00  0.00           N+0
HETATM   12  C   UNK     0       2.058  -1.463   3.350  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.151  -1.462   4.418  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.180  -2.551   5.291  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.091  -3.589   5.109  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.000  -3.558   4.045  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.979  -2.475   3.139  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.552   0.041   0.246  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.475   1.152   0.122  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.903   2.490   0.236  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.003   3.538   0.088  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.669   3.250  -0.182  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.192   1.929  -0.305  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.105   0.882  -0.148  0.00  0.00           C+0
HETATM   25  O   UNK     0       0.647  -0.400  -0.200  0.00  0.00           O+0
HETATM   26  N   UNK     0      -1.191   1.915  -0.578  0.00  0.00           N+0
HETATM   27  C   UNK     0      -2.105   0.768  -0.359  0.00  0.00           C+0
HETATM   28  C   UNK     0      -2.403   0.662   1.137  0.00  0.00           C+0
HETATM   29  C   UNK     0      -2.985   2.006   1.662  0.00  0.00           C+0
HETATM   30  C   UNK     0      -2.046   3.181   1.358  0.00  0.00           C+0
HETATM   31  C   UNK     0      -2.678   4.518   1.751  0.00  0.00           C+0
HETATM   32  C   UNK     0      -1.786   5.765   1.407  0.00  0.00           C+0
HETATM   33  C   UNK     0      -1.517   6.515   2.737  0.00  0.00           C+0
HETATM   34  O   UNK     0      -2.552   7.490   2.919  0.00  0.00           O+0
HETATM   35  C   UNK     0      -3.422   7.454   1.787  0.00  0.00           C+0
HETATM   36  C   UNK     0      -2.635   6.806   0.650  0.00  0.00           C+0
HETATM   37  C   UNK     0      -1.830   7.849  -0.142  0.00  0.00           C+0
HETATM   38  C   UNK     0      -0.337   7.836   0.142  0.00  0.00           C+0
HETATM   39  N   UNK     0       0.261   6.513  -0.004  0.00  0.00           N+0
HETATM   40  C   UNK     0       0.440   6.141  -1.421  0.00  0.00           C+0
HETATM   41  C   UNK     0      -0.449   4.941  -1.675  0.00  0.00           C+0
HETATM   42  C   UNK     0      -0.489   4.233  -0.324  0.00  0.00           C+0
HETATM   43  C   UNK     0      -0.445   5.401   0.699  0.00  0.00           C+0
HETATM   44  C   UNK     0      -1.654   3.232  -0.130  0.00  0.00           C+0
HETATM   45  O   UNK     0      -2.768   3.559  -0.937  0.00  0.00           O+0
HETATM   46  C   UNK     0      -3.420  -0.452   1.388  0.00  0.00           C+0
HETATM   47  O   UNK     0      -3.496  -0.638   2.823  0.00  0.00           O+0
HETATM   48  C   UNK     0      -2.569  -1.673   3.186  0.00  0.00           C+0
HETATM   49  C   UNK     0      -1.972  -2.204   1.893  0.00  0.00           C+0
HETATM   50  C   UNK     0      -3.026  -1.825   0.829  0.00  0.00           C+0
HETATM   51  C   UNK     0      -4.240  -2.795   1.006  0.00  0.00           C+0
HETATM   52  C   UNK     0      -5.088  -3.164  -0.180  0.00  0.00           C+0
HETATM   53  C   UNK     0      -6.315  -3.942   0.183  0.00  0.00           C+0
HETATM   54  O   UNK     0      -6.624  -4.197   1.340  0.00  0.00           O+0
HETATM   55  O   UNK     0      -7.032  -4.319  -0.908  0.00  0.00           O+0
HETATM   56  C   UNK     0      -8.232  -5.026  -0.596  0.00  0.00           C+0
HETATM   57  C   UNK     0      -4.635  -2.995  -1.432  0.00  0.00           C+0
HETATM   58  N   UNK     0      -5.021  -3.731  -2.561  0.00  0.00           N+0
HETATM   59  C   UNK     0      -3.820  -4.140  -3.178  0.00  0.00           C+0
HETATM   60  C   UNK     0      -3.653  -5.110  -4.144  0.00  0.00           C+0
HETATM   61  C   UNK     0      -2.356  -5.351  -4.605  0.00  0.00           C+0
HETATM   62  C   UNK     0      -1.262  -4.619  -4.105  0.00  0.00           C+0
HETATM   63  C   UNK     0      -1.445  -3.615  -3.147  0.00  0.00           C+0
HETATM   64  C   UNK     0      -2.735  -3.369  -2.708  0.00  0.00           C+0
HETATM   65  C   UNK     0      -3.306  -2.305  -1.762  0.00  0.00           C+0
HETATM   66  C   UNK     0      -3.521  -1.035  -2.603  0.00  0.00           C+0
HETATM   67  C   UNK     0      -2.182  -0.337  -2.484  0.00  0.00           C+0
HETATM   68  N   UNK     0      -1.855  -0.493  -1.061  0.00  0.00           N+0
HETATM   69  C   UNK     0      -2.415  -1.792  -0.597  0.00  0.00           C+0
HETATM   70  C   UNK     0       3.715  -0.447  -1.240  0.00  0.00           C+0
HETATM   71  C   UNK     0       4.853  -1.379  -1.751  0.00  0.00           C+0
HETATM   72  C   UNK     0       4.827  -2.713  -0.994  0.00  0.00           C+0
HETATM   73  C   UNK     0       3.456  -3.390  -0.945  0.00  0.00           C+0
HETATM   74  O   UNK     0       2.405  -2.899  -0.559  0.00  0.00           O+0
HETATM   75  O   UNK     0       3.540  -4.645  -1.493  0.00  0.00           O+0
HETATM   76  C   UNK     0       2.299  -5.351  -1.518  0.00  0.00           C+0
HETATM   77  H   UNK     0       6.557   2.034  -3.486  0.00  0.00           H+0
HETATM   78  H   UNK     0       5.122   1.029  -3.456  0.00  0.00           H+0
HETATM   79  H   UNK     0       5.477   2.134  -2.091  0.00  0.00           H+0
HETATM   80  H   UNK     0       7.768   0.646  -2.051  0.00  0.00           H+0
HETATM   81  H   UNK     0       7.525  -2.576  -2.005  0.00  0.00           H+0
HETATM   82  H   UNK     0       8.350  -1.325  -1.085  0.00  0.00           H+0
HETATM   83  H   UNK     0       8.693  -3.790   0.054  0.00  0.00           H+0
HETATM   84  H   UNK     0       7.195  -4.508  -0.571  0.00  0.00           H+0
HETATM   85  H   UNK     0       7.419  -4.247   1.170  0.00  0.00           H+0
HETATM   86  H   UNK     0       5.545  -1.342   0.522  0.00  0.00           H+0
HETATM   87  H   UNK     0       5.680  -2.915   2.389  0.00  0.00           H+0
HETATM   88  H   UNK     0       4.675  -4.011   1.448  0.00  0.00           H+0
HETATM   89  H   UNK     0       1.707   0.306   2.293  0.00  0.00           H+0
HETATM   90  H   UNK     0       0.454  -0.642   4.565  0.00  0.00           H+0
HETATM   91  H   UNK     0       0.486  -2.585   6.127  0.00  0.00           H+0
HETATM   92  H   UNK     0       2.103  -4.425   5.802  0.00  0.00           H+0
HETATM   93  H   UNK     0       3.714  -4.367   3.920  0.00  0.00           H+0
HETATM   94  H   UNK     0       4.497   0.533   0.530  0.00  0.00           H+0
HETATM   95  H   UNK     0       3.948   2.721   0.437  0.00  0.00           H+0
HETATM   96  H   UNK     0       2.350   4.563   0.197  0.00  0.00           H+0
HETATM   97  H   UNK     0       1.342  -1.079  -0.104  0.00  0.00           H+0
HETATM   98  H   UNK     0      -3.072   1.103  -0.767  0.00  0.00           H+0
HETATM   99  H   UNK     0      -1.477   0.479   1.694  0.00  0.00           H+0
HETATM  100  H   UNK     0      -3.145   1.944   2.747  0.00  0.00           H+0
HETATM  101  H   UNK     0      -3.969   2.186   1.213  0.00  0.00           H+0
HETATM  102  H   UNK     0      -1.155   3.029   1.981  0.00  0.00           H+0
HETATM  103  H   UNK     0      -3.654   4.601   1.250  0.00  0.00           H+0
HETATM  104  H   UNK     0      -2.925   4.485   2.820  0.00  0.00           H+0
HETATM  105  H   UNK     0      -0.560   7.040   2.765  0.00  0.00           H+0
HETATM  106  H   UNK     0      -1.506   5.849   3.609  0.00  0.00           H+0
HETATM  107  H   UNK     0      -4.291   6.847   2.059  0.00  0.00           H+0
HETATM  108  H   UNK     0      -3.780   8.463   1.562  0.00  0.00           H+0
HETATM  109  H   UNK     0      -3.336   6.344  -0.059  0.00  0.00           H+0
HETATM  110  H   UNK     0      -1.988   7.666  -1.216  0.00  0.00           H+0
HETATM  111  H   UNK     0      -2.216   8.861   0.027  0.00  0.00           H+0
HETATM  112  H   UNK     0       0.169   8.552  -0.520  0.00  0.00           H+0
HETATM  113  H   UNK     0      -0.138   8.226   1.143  0.00  0.00           H+0
HETATM  114  H   UNK     0       1.490   5.878  -1.584  0.00  0.00           H+0
HETATM  115  H   UNK     0       0.216   6.947  -2.129  0.00  0.00           H+0
HETATM  116  H   UNK     0      -0.068   4.316  -2.489  0.00  0.00           H+0
HETATM  117  H   UNK     0      -1.441   5.304  -1.964  0.00  0.00           H+0
HETATM  118  H   UNK     0       0.231   5.104   1.517  0.00  0.00           H+0
HETATM  119  H   UNK     0      -2.536   3.142  -1.786  0.00  0.00           H+0
HETATM  120  H   UNK     0      -4.411  -0.151   1.030  0.00  0.00           H+0
HETATM  121  H   UNK     0      -3.121  -2.448   3.730  0.00  0.00           H+0
HETATM  122  H   UNK     0      -1.810  -1.257   3.854  0.00  0.00           H+0
HETATM  123  H   UNK     0      -1.758  -3.278   1.952  0.00  0.00           H+0
HETATM  124  H   UNK     0      -1.013  -1.712   1.701  0.00  0.00           H+0
HETATM  125  H   UNK     0      -4.910  -2.404   1.782  0.00  0.00           H+0
HETATM  126  H   UNK     0      -3.866  -3.750   1.400  0.00  0.00           H+0
HETATM  127  H   UNK     0      -8.715  -5.304  -1.535  0.00  0.00           H+0
HETATM  128  H   UNK     0      -8.009  -5.940  -0.035  0.00  0.00           H+0
HETATM  129  H   UNK     0      -8.917  -4.382  -0.033  0.00  0.00           H+0
HETATM  130  H   UNK     0      -5.701  -4.471  -2.397  0.00  0.00           H+0
HETATM  131  H   UNK     0      -4.493  -5.676  -4.527  0.00  0.00           H+0
HETATM  132  H   UNK     0      -2.188  -6.116  -5.359  0.00  0.00           H+0
HETATM  133  H   UNK     0      -0.263  -4.827  -4.479  0.00  0.00           H+0
HETATM  134  H   UNK     0      -0.601  -3.040  -2.781  0.00  0.00           H+0
HETATM  135  H   UNK     0      -4.317  -0.414  -2.173  0.00  0.00           H+0
HETATM  136  H   UNK     0      -3.779  -1.218  -3.653  0.00  0.00           H+0
HETATM  137  H   UNK     0      -1.412  -0.819  -3.094  0.00  0.00           H+0
HETATM  138  H   UNK     0      -2.237   0.701  -2.832  0.00  0.00           H+0
HETATM  139  H   UNK     0      -1.551  -2.472  -0.557  0.00  0.00           H+0
HETATM  140  H   UNK     0       3.773   0.459  -1.857  0.00  0.00           H+0
HETATM  141  H   UNK     0       2.774  -0.879  -1.591  0.00  0.00           H+0
HETATM  142  H   UNK     0       4.626  -1.599  -2.805  0.00  0.00           H+0
HETATM  143  H   UNK     0       5.425  -3.424  -1.589  0.00  0.00           H+0
HETATM  144  H   UNK     0       2.479  -6.342  -1.943  0.00  0.00           H+0
HETATM  145  H   UNK     0       1.576  -4.826  -2.149  0.00  0.00           H+0
HETATM  146  H   UNK     0       1.910  -5.478  -0.503  0.00  0.00           H+0
CONECT    1    2   77   78   79                                             
CONECT    2    1    3   80                                                  
CONECT    3    2    4   71                                                  
CONECT    4    3    5   81   82                                             
CONECT    5    4    6    7                                                  
CONECT    6    5   83   84   85                                             
CONECT    7    5    8   72   86                                             
CONECT    8    7    9   87   88                                             
CONECT    9    8   10   17                                                  
CONECT   10    9   11   18                                                  
CONECT   11   10   12   89                                                  
CONECT   12   11   13   17                                                  
CONECT   13   12   14   90                                                  
CONECT   14   13   15   91                                                  
CONECT   15   14   16   92                                                  
CONECT   16   15   17   93                                                  
CONECT   17   16    9   12                                                  
CONECT   18   10   19   70   94                                             
CONECT   19   18   20   24                                                  
CONECT   20   19   21   95                                                  
CONECT   21   20   22   96                                                  
CONECT   22   21   23   42                                                  
CONECT   23   22   24   26                                                  
CONECT   24   23   25   19                                                  
CONECT   25   24   97                                                       
CONECT   26   23   27   44                                                  
CONECT   27   26   28   68   98                                             
CONECT   28   27   29   46   99                                             
CONECT   29   28   30  100  101                                             
CONECT   30   29   31   44  102                                             
CONECT   31   30   32  103  104                                             
CONECT   32   31   33   36   43                                             
CONECT   33   32   34  105  106                                             
CONECT   34   33   35                                                       
CONECT   35   34   36  107  108                                             
CONECT   36   35   37   32  109                                             
CONECT   37   36   38  110  111                                             
CONECT   38   37   39  112  113                                             
CONECT   39   38   40   43                                                  
CONECT   40   39   41  114  115                                             
CONECT   41   40   42  116  117                                             
CONECT   42   41   43   44   22                                             
CONECT   43   42   39   32  118                                             
CONECT   44   42   45   26   30                                             
CONECT   45   44  119                                                       
CONECT   46   28   47   50  120                                             
CONECT   47   46   48                                                       
CONECT   48   47   49  121  122                                             
CONECT   49   48   50  123  124                                             
CONECT   50   49   51   46   69                                             
CONECT   51   50   52  125  126                                             
CONECT   52   51   53   57                                                  
CONECT   53   52   54   55                                                  
CONECT   54   53                                                            
CONECT   55   53   56                                                       
CONECT   56   55  127  128  129                                             
CONECT   57   52   58   65                                                  
CONECT   58   57   59  130                                                  
CONECT   59   58   60   64                                                  
CONECT   60   59   61  131                                                  
CONECT   61   60   62  132                                                  
CONECT   62   61   63  133                                                  
CONECT   63   62   64  134                                                  
CONECT   64   63   65   59                                                  
CONECT   65   64   66   57   69                                             
CONECT   66   65   67  135  136                                             
CONECT   67   66   68  137  138                                             
CONECT   68   67   69   27                                                  
CONECT   69   68   50   65  139                                             
CONECT   70   18   71  140  141                                             
CONECT   71   70   72    3  142                                             
CONECT   72   71   73    7  143                                             
CONECT   73   72   74   75                                                  
CONECT   74   73                                                            
CONECT   75   73   76                                                       
CONECT   76   75  144  145  146                                             
CONECT   77    1                                                            
CONECT   78    1                                                            
CONECT   79    1                                                            
CONECT   80    2                                                            
CONECT   81    4                                                            
CONECT   82    4                                                            
CONECT   83    6                                                            
CONECT   84    6                                                            
CONECT   85    6                                                            
CONECT   86    7                                                            
CONECT   87    8                                                            
CONECT   88    8                                                            
CONECT   89   11                                                            
CONECT   90   13                                                            
CONECT   91   14                                                            
CONECT   92   15                                                            
CONECT   93   16                                                            
CONECT   94   18                                                            
CONECT   95   20                                                            
CONECT   96   21                                                            
CONECT   97   25                                                            
CONECT   98   27                                                            
CONECT   99   28                                                            
CONECT  100   29                                                            
CONECT  101   29                                                            
CONECT  102   30                                                            
CONECT  103   31                                                            
CONECT  104   31                                                            
CONECT  105   33                                                            
CONECT  106   33                                                            
CONECT  107   35                                                            
CONECT  108   35                                                            
CONECT  109   36                                                            
CONECT  110   37                                                            
CONECT  111   37                                                            
CONECT  112   38                                                            
CONECT  113   38                                                            
CONECT  114   40                                                            
CONECT  115   40                                                            
CONECT  116   41                                                            
CONECT  117   41                                                            
CONECT  118   43                                                            
CONECT  119   45                                                            
CONECT  120   46                                                            
CONECT  121   48                                                            
CONECT  122   48                                                            
CONECT  123   49                                                            
CONECT  124   49                                                            
CONECT  125   51                                                            
CONECT  126   51                                                            
CONECT  127   56                                                            
CONECT  128   56                                                            
CONECT  129   56                                                            
CONECT  130   58                                                            
CONECT  131   60                                                            
CONECT  132   61                                                            
CONECT  133   62                                                            
CONECT  134   63                                                            
CONECT  135   66                                                            
CONECT  136   66                                                            
CONECT  137   67                                                            
CONECT  138   67                                                            
CONECT  139   69                                                            
CONECT  140   70                                                            
CONECT  141   70                                                            
CONECT  142   71                                                            
CONECT  143   72                                                            
CONECT  144   76                                                            
CONECT  145   76                                                            
CONECT  146   76                                                            
MASTER        0    0    0    0    0    0    0    0  146    0  324    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₆₂H₇₀N₆O₈

Average Mass

1027.2760 Da

Monoisotopic Mass

1026.52551 Da

IUPAC Name

methyl (2R,6R,17R,21S,22R,24R,26S,30S,36R,43R,44S,45R)-40-[(1R,12S,14R,15E,18S)-15-ethylidene-18-(methoxycarbonyl)-17-methyl-10,17-diazatetracyclo[12.3.1.0^{3,11}.0^{4,9}]octadeca-3(11),4,6,8-tetraen-12-yl]-41,43-dihydroxy-20,28-dioxa-1,3,13,33-tetraazatridecacyclo[22.18.1.1^{3,6}.1^{26,33}.0^{2,22}.0^{6,14}.0^{7,12}.0^{17,21}.0^{26,30}.0^{36,43}.0^{37,42}.0^{17,45}.0^{36,44}]pentatetraconta-7,9,11,14,37,39,41-heptaene-15-carboxylate

Traditional Name

CAS Registry Number

Not Available

SMILES

[H]OC1=C2N3[C@@]4([H])N5C([H])([H])C([H])([H])[C@@]67C(N([H])C8=C([H])C([H])=C([H])C([H])=C68)=C(C(=O)OC([H])([H])[H])C([H])([H])[C@@]6(C([H])([H])C([H])([H])O[C@@]6([H])[C@]4([H])C([H])([H])[C@]4([H])C([H])([H])[C@]68C([H])([H])OC([H])([H])[C@@]6([H])C([H])([H])C([H])([H])N6C([H])([H])C([H])([H])[C@@](C2=C([H])C([H])=C1[C@@]1([H])C2=C(C9=C([H])C([H])=C([H])C([H])=C9N2[H])C([H])([H])[C@@]2([H])N(C([H])([H])[H])C([H])([H])\C(=C(/[H])C([H])([H])[H])[C@]([H])(C1([H])[H])[C@]2([H])C(=O)OC([H])([H])[H])([C@]86[H])[C@@]34O[H])[C@]57[H]

InChI Identifier

InChI=1S/C62H70N6O8/c1-5-32-29-65(2)46-26-39-35-10-6-8-12-44(35)63-48(39)38(25-37(32)47(46)55(71)74-4)36-14-15-43-49(50(36)69)68-53-40(24-34-27-59-31-75-30-33(59)16-20-66-21-18-61(43,57(59)66)62(34,68)72)52-58(19-23-76-52)28-41(54(70)73-3)51-60(17-22-67(53)56(58)60)42-11-7-9-13-45(42)64-51/h5-15,33-34,37-38,40,46-47,52-53,56-57,63-64,69,72H,16-31H2,1-4H3/b32-5-/t33-,34-,37+,38+,40+,46-,47+,52+,53-,56+,57+,58-,59+,60+,61-,62-/m1/s1

InChI Key

ZBOIRXMPOXMRQW-BGLMWHAISA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 600 MHz, CDCl3, experimental)	sarahszwarc1@gmail.com	Not Available	Not Available	2024-05-12	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl3, experimental)	sarahszwarc1@gmail.com	Not Available	Not Available	2024-05-12	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, CDCl3, experimental)	sarahszwarc1@gmail.com	Not Available	Not Available	2024-05-12	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, CDCl3, experimental)	sarahszwarc1@gmail.com	Not Available	Not Available	2024-05-12	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, CDCl3, experimental)	sarahszwarc1@gmail.com	Not Available	Not Available	2024-05-12	View Spectrum

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
africana		Not Available

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	5.6	ALOGPS
logP	5.51	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Acidic)	10.29	ChemAxon
pKa (Strongest Basic)	9.57	ChemAxon
Physiological Charge	3	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	152.3 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	290.33 m³·mol⁻¹	ChemAxon
Polarizability	114.37 Å³	ChemAxon
Number of Rings	17	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

Not Available

References

General References

Fouotsa H, Le Pogam P, Mkounga P, Lannang AM, Bernadat G, Vanheuverzwijn J, Zhou Z, Leblanc K, Rharrabti S, Nkengfack AE, Gallard JF, Fontaine V, Meyer F, Poupon E, Beniddir MA: Voatriafricanines A and B, Trimeric Vobasine-Aspidosperma-Aspidosperma Alkaloids from Voacanga africana. J Nat Prod. 2021 Oct 22;84(10):2755-2761. doi: 10.1021/acs.jnatprod.1c00812. Epub 2021 Sep 26. [PubMed:34569237 ]

Showing NP-Card for Voatriafricanine A (NP0331494)

MOL for NP0331494 (Voatriafricanine A)

3D MOL for NP0331494 (Voatriafricanine A)

3D SDF for NP0331494 (Voatriafricanine A)

3D-SDF for NP0331494 (Voatriafricanine A)

PDB for NP0331494 (Voatriafricanine A)

3D PDB for NP0331494 (Voatriafricanine A)

SMILES for NP0331494 (Voatriafricanine A)

INCHI for NP0331494 (Voatriafricanine A)

Structure for NP0331494 (Voatriafricanine A)

3D Structure for NP0331494 (Voatriafricanine A)