Showing NP-Card for didemnaketal E (NP0042866)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-06-21 00:25:30 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-06-30 00:18:13 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0042866 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | didemnaketal E | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | JEOL Database | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | didemnaketal E is found in Didemnum species. It was first documented in 2014 (Mohamed, G. A., et al.). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0042866 (didemnaketal E)Mrv1652306212102253D 136137 0 0 0 0 999 V2000 5.9321 6.1597 0.6177 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9106 4.8587 1.3954 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7535 4.1160 0.9926 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6013 2.9223 1.6306 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3610 2.4802 2.4815 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3709 2.2005 1.1173 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8924 1.0772 0.1764 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4738 1.2566 -1.2995 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7781 2.6067 -1.8860 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9526 3.0167 -2.4069 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1974 2.1796 -2.4864 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1223 4.4025 -2.9511 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1725 4.8062 -3.4302 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9863 5.1356 -2.8282 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0978 6.4693 -3.3242 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4324 -0.2133 0.6487 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1729 -1.3008 0.2892 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1500 -1.2708 -0.4441 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6243 -2.5408 0.9498 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6446 -3.7233 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5339 1.7353 2.3321 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4154 2.8602 3.2475 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5788 2.5965 4.5734 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5079 3.8699 5.3579 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7423 1.4893 5.0637 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0966 1.2761 1.9321 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4382 0.4481 3.0528 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9981 -0.0867 2.7640 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6494 -0.4036 4.1187 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9868 -1.3141 1.8004 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5322 -0.8510 0.5043 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0162 -1.7843 -0.3216 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1811 -2.9644 -0.0422 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3887 -1.1704 -1.6477 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3255 -1.8617 -2.8148 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8235 -1.5489 -2.8135 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2975 -1.4253 -4.1412 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3414 -2.0489 1.5960 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.4787 -1.1300 1.1376 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.7529 -1.9523 0.9158 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.9316 -1.0502 0.5594 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0532 -2.7838 2.1714 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.8368 -3.6207 2.6163 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.1485 -4.2759 3.9710 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0096 -5.1823 4.4642 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2054 -4.5356 5.5919 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0876 -5.5943 3.3093 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8710 -5.7659 1.9985 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.8132 -6.8146 2.2049 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8865 -6.1317 0.8829 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6090 -6.2807 -0.4340 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2362 -5.3340 -1.5414 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4829 -7.1385 -0.5806 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5770 -4.5940 1.6066 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7061 -2.7546 2.7855 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2521 2.4370 1.7258 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0249 2.8477 0.4531 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4634 2.3037 -0.5492 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8623 4.0704 0.4529 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4923 5.0589 -0.6632 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8635 5.7196 -0.3997 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5757 6.1304 -0.7939 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9837 5.9646 -0.4579 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0144 6.7306 0.7940 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7912 6.7720 0.9053 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8150 4.2803 1.1761 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8577 5.0707 2.4692 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7874 2.9470 0.5698 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9908 1.0704 0.2066 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9254 0.4725 -1.9188 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4009 1.0659 -1.3978 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9269 3.2874 -1.8744 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0683 1.1786 -2.0672 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0129 2.6578 -1.9330 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5085 2.0582 -3.5294 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3271 6.4633 -4.3944 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8590 7.0238 -2.7666 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1341 6.9656 -3.1798 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2229 -2.7468 1.8427 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5933 -2.3584 1.2709 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2038 -4.6039 0.4769 H 0 0 0 0 0 0 0 0 0 0 0 0 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0 11 74 1 0 0 0 0 11 75 1 0 0 0 0 29 92 1 0 0 0 0 29 93 1 0 0 0 0 29 94 1 0 0 0 0 19 79 1 0 0 0 0 19 80 1 0 0 0 0 20 81 1 0 0 0 0 20 82 1 0 0 0 0 20 83 1 0 0 0 0 24 85 1 0 0 0 0 24 86 1 0 0 0 0 24 87 1 0 0 0 0 34 96 1 0 0 0 0 34 97 1 0 0 0 0 35 98 1 1 0 0 0 36 99 1 0 0 0 0 36100 1 0 0 0 0 36101 1 0 0 0 0 37102 1 0 0 0 0 37103 1 0 0 0 0 37104 1 0 0 0 0 2 66 1 0 0 0 0 2 67 1 0 0 0 0 59128 1 0 0 0 0 59129 1 0 0 0 0 60130 1 6 0 0 0 61131 1 0 0 0 0 61132 1 0 0 0 0 61133 1 0 0 0 0 62134 1 0 0 0 0 62135 1 0 0 0 0 62136 1 0 0 0 0 39106 1 0 0 0 0 39107 1 0 0 0 0 40108 1 6 0 0 0 42112 1 0 0 0 0 42113 1 0 0 0 0 50123 1 0 0 0 0 50124 1 0 0 0 0 49122 1 0 0 0 0 46117 1 0 0 0 0 46118 1 0 0 0 0 46119 1 0 0 0 0 41109 1 0 0 0 0 41110 1 0 0 0 0 41111 1 0 0 0 0 52125 1 0 0 0 0 52126 1 0 0 0 0 52127 1 0 0 0 0 1 63 1 0 0 0 0 1 64 1 0 0 0 0 1 65 1 0 0 0 0 M END 3D MOL for NP0042866 (didemnaketal E)RDKit 3D 136137 0 0 0 0 0 0 0 0999 V2000 5.9321 6.1597 0.6177 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9106 4.8587 1.3954 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7535 4.1160 0.9926 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6013 2.9223 1.6306 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3610 2.4802 2.4815 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3709 2.2005 1.1173 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8924 1.0772 0.1764 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4738 1.2566 -1.2995 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7781 2.6067 -1.8860 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9526 3.0167 -2.4069 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1974 2.1796 -2.4864 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1223 4.4025 -2.9511 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1725 4.8062 -3.4302 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9863 5.1356 -2.8282 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0978 6.4693 -3.3242 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4324 -0.2133 0.6487 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1729 -1.3008 0.2892 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1500 -1.2708 -0.4441 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6243 -2.5408 0.9498 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6446 -3.7233 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5339 1.7353 2.3321 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4154 2.8602 3.2475 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5788 2.5965 4.5734 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5079 3.8699 5.3579 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7423 1.4893 5.0637 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0966 1.2761 1.9321 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4382 0.4481 3.0528 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9981 -0.0867 2.7640 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6494 -0.4036 4.1187 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9868 -1.3141 1.8004 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5322 -0.8510 0.5043 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0162 -1.7843 -0.3216 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1811 -2.9644 -0.0422 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3887 -1.1704 -1.6477 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3255 -1.8617 -2.8148 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8235 -1.5489 -2.8135 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2975 -1.4253 -4.1412 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3414 -2.0489 1.5960 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.4787 -1.1300 1.1376 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7529 -1.9523 0.9158 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.9316 -1.0502 0.5594 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0532 -2.7838 2.1714 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8368 -3.6207 2.6163 C 0 0 1 0 0 0 0 0 0 0 0 0 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0 0 0 0 0 0 0 0 0 0 0 6.7912 6.7720 0.9053 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8150 4.2803 1.1761 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8577 5.0707 2.4692 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7874 2.9470 0.5698 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9908 1.0704 0.2066 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9254 0.4725 -1.9188 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4009 1.0659 -1.3978 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9269 3.2874 -1.8744 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0683 1.1786 -2.0672 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0129 2.6578 -1.9330 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5085 2.0582 -3.5294 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3271 6.4633 -4.3944 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8590 7.0238 -2.7666 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1341 6.9656 -3.1798 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2229 -2.7468 1.8427 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5933 -2.3584 1.2709 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2038 -4.6039 0.4769 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6685 -3.9729 -0.2974 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0773 -3.5046 -0.9111 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0691 0.9095 2.8179 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6832 3.6543 6.4157 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2811 4.5612 5.0128 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5162 4.3160 5.2501 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1524 0.6692 1.0290 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3685 1.0946 3.9357 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0895 -0.3926 3.3226 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5709 0.7242 2.2978 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7157 -0.6209 4.0187 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1600 -1.2552 4.6020 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5782 0.4532 4.7982 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2615 -2.0344 2.2045 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1578 -0.0999 -1.6431 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4769 -1.2620 -1.7423 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2046 -2.9485 -2.7242 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3239 -2.0480 -3.6501 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2999 -1.8944 -1.8910 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0053 -0.4725 -2.9046 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1916 -1.9250 -4.9840 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3617 -1.6817 -4.1736 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2048 -0.3437 -4.2876 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1853 -2.7898 0.8039 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2041 -0.6069 0.2146 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6822 -0.3676 1.8981 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5860 -2.6347 0.0719 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7194 -0.4767 -0.3491 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8335 -1.6444 0.3787 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1496 -0.3403 1.3644 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3411 -2.1006 2.9815 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9080 -3.4414 1.9695 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3771 -3.5137 4.7260 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0480 -4.8968 3.8622 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4686 -6.0882 4.8829 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7307 -3.6055 5.2646 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8512 -4.3035 6.4453 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4186 -5.2118 5.9426 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5866 -6.5322 3.5818 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2997 -4.8423 3.1737 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0720 -7.1398 1.3187 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1250 -5.3519 0.7717 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3773 -7.0806 1.0862 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7978 -5.5843 -2.4456 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1682 -5.4206 -1.7558 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4811 -4.3123 -1.2438 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7933 4.5713 1.4262 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8924 3.7154 0.3327 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4300 4.5237 -1.6191 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1127 6.4242 -1.2004 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8598 6.2716 0.5464 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6659 4.9774 -0.3540 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3345 6.8313 -1.6002 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5451 5.6768 -1.0258 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6823 6.7038 0.1332 H 0 0 0 0 0 0 0 0 0 0 0 0 17 18 2 0 21 26 1 0 17 19 1 0 43 44 1 0 19 20 1 0 26 27 1 0 22 23 1 0 14 12 1 0 23 24 1 0 27 28 1 0 23 25 2 0 48 54 1 0 31 32 1 0 28 30 1 0 32 34 1 0 12 10 1 0 34 35 1 0 35 36 1 0 48 47 1 0 35 37 1 0 38 55 1 0 32 33 2 0 43 55 1 1 4 3 1 0 10 9 2 0 3 2 1 0 12 13 2 0 56 57 1 0 47 45 1 0 4 5 2 0 10 11 1 0 57 58 2 0 9 8 1 0 57 59 1 0 7 16 1 0 59 60 1 0 45 44 1 0 60 61 1 0 30 31 1 0 60 62 1 0 8 7 1 0 38 39 1 0 6 4 1 0 39 40 1 0 40 42 1 0 43 42 1 0 21 22 1 0 48 50 1 0 7 6 1 0 48 49 1 1 26 56 1 0 45 46 1 0 43 54 1 0 40 41 1 0 28 29 1 0 50 51 1 0 6 21 1 0 51 52 1 0 16 17 1 0 51 53 2 0 15 14 1 0 2 1 1 0 38 30 1 0 47120 1 0 47121 1 0 45116 1 1 44114 1 0 44115 1 0 15 76 1 0 15 77 1 0 15 78 1 0 9 72 1 0 8 70 1 0 8 71 1 0 7 69 1 6 6 68 1 6 21 84 1 1 26 88 1 6 27 89 1 0 27 90 1 0 28 91 1 6 30 95 1 1 38105 1 6 11 73 1 0 11 74 1 0 11 75 1 0 29 92 1 0 29 93 1 0 29 94 1 0 19 79 1 0 19 80 1 0 20 81 1 0 20 82 1 0 20 83 1 0 24 85 1 0 24 86 1 0 24 87 1 0 34 96 1 0 34 97 1 0 35 98 1 1 36 99 1 0 36100 1 0 36101 1 0 37102 1 0 37103 1 0 37104 1 0 2 66 1 0 2 67 1 0 59128 1 0 59129 1 0 60130 1 6 61131 1 0 61132 1 0 61133 1 0 62134 1 0 62135 1 0 62136 1 0 39106 1 0 39107 1 0 40108 1 6 42112 1 0 42113 1 0 50123 1 0 50124 1 0 49122 1 0 46117 1 0 46118 1 0 46119 1 0 41109 1 0 41110 1 0 41111 1 0 52125 1 0 52126 1 0 52127 1 0 1 63 1 0 1 64 1 0 1 65 1 0 M END 3D SDF for NP0042866 (didemnaketal E)Mrv1652306212102253D 136137 0 0 0 0 999 V2000 5.9321 6.1597 0.6177 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9106 4.8587 1.3954 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7535 4.1160 0.9926 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6013 2.9223 1.6306 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3610 2.4802 2.4815 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3709 2.2005 1.1173 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8924 1.0772 0.1764 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4738 1.2566 -1.2995 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7781 2.6067 -1.8860 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9526 3.0167 -2.4069 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1974 2.1796 -2.4864 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1223 4.4025 -2.9511 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1725 4.8062 -3.4302 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9863 5.1356 -2.8282 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0978 6.4693 -3.3242 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4324 -0.2133 0.6487 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1729 -1.3008 0.2892 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1500 -1.2708 -0.4441 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6243 -2.5408 0.9498 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6446 -3.7233 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5339 1.7353 2.3321 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4154 2.8602 3.2475 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5788 2.5965 4.5734 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5079 3.8699 5.3579 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7423 1.4893 5.0637 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0966 1.2761 1.9321 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4382 0.4481 3.0528 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9981 -0.0867 2.7640 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6494 -0.4036 4.1187 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9868 -1.3141 1.8004 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5322 -0.8510 0.5043 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0162 -1.7843 -0.3216 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1811 -2.9644 -0.0422 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3887 -1.1704 -1.6477 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3255 -1.8617 -2.8148 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8235 -1.5489 -2.8135 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2975 -1.4253 -4.1412 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3414 -2.0489 1.5960 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.4787 -1.1300 1.1376 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.7529 -1.9523 0.9158 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.9316 -1.0502 0.5594 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0532 -2.7838 2.1714 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.8368 -3.6207 2.6163 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.1485 -4.2759 3.9710 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0096 -5.1823 4.4642 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2054 -4.5356 5.5919 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0876 -5.5943 3.3093 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8710 -5.7659 1.9985 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.8132 -6.8146 2.2049 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8865 -6.1317 0.8829 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6090 -6.2807 -0.4340 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2362 -5.3340 -1.5414 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4829 -7.1385 -0.5806 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5770 -4.5940 1.6066 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7061 -2.7546 2.7855 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2521 2.4370 1.7258 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0249 2.8477 0.4531 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4634 2.3037 -0.5492 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8623 4.0704 0.4529 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4923 5.0589 -0.6632 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8635 5.7196 -0.3997 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5757 6.1304 -0.7939 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9837 5.9646 -0.4579 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0144 6.7306 0.7940 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7912 6.7720 0.9053 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8150 4.2803 1.1761 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8577 5.0707 2.4692 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7874 2.9470 0.5698 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9908 1.0704 0.2066 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9254 0.4725 -1.9188 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4009 1.0659 -1.3978 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9269 3.2874 -1.8744 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0683 1.1786 -2.0672 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0129 2.6578 -1.9330 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5085 2.0582 -3.5294 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3271 6.4633 -4.3944 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8590 7.0238 -2.7666 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1341 6.9656 -3.1798 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2229 -2.7468 1.8427 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5933 -2.3584 1.2709 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2038 -4.6039 0.4769 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6685 -3.9729 -0.2974 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0773 -3.5046 -0.9111 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0691 0.9095 2.8179 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6832 3.6543 6.4157 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2811 4.5612 5.0128 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5162 4.3160 5.2501 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1524 0.6692 1.0290 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3685 1.0946 3.9357 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0895 -0.3926 3.3226 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5709 0.7242 2.2978 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7157 -0.6209 4.0187 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1600 -1.2552 4.6020 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5782 0.4532 4.7982 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2615 -2.0344 2.2045 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1578 -0.0999 -1.6431 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4769 -1.2620 -1.7423 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2046 -2.9485 -2.7242 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3239 -2.0480 -3.6501 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2999 -1.8944 -1.8910 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0053 -0.4725 -2.9046 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1916 -1.9250 -4.9840 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3617 -1.6817 -4.1736 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2048 -0.3437 -4.2876 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1853 -2.7898 0.8039 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2041 -0.6069 0.2146 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6822 -0.3676 1.8981 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5860 -2.6347 0.0719 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7194 -0.4767 -0.3491 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8335 -1.6444 0.3787 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1496 -0.3403 1.3644 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3411 -2.1006 2.9815 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9080 -3.4414 1.9695 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3771 -3.5137 4.7260 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0480 -4.8968 3.8622 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4686 -6.0882 4.8829 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7307 -3.6055 5.2646 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8512 -4.3035 6.4453 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4186 -5.2118 5.9426 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5866 -6.5322 3.5818 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2997 -4.8423 3.1737 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0720 -7.1398 1.3187 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1250 -5.3519 0.7717 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3773 -7.0806 1.0862 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7978 -5.5843 -2.4456 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1682 -5.4206 -1.7558 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4811 -4.3123 -1.2438 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7933 4.5713 1.4262 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8924 3.7154 0.3327 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4300 4.5237 -1.6191 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1127 6.4242 -1.2004 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8598 6.2716 0.5464 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6659 4.9774 -0.3540 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3345 6.8313 -1.6002 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5451 5.6768 -1.0258 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6823 6.7038 0.1332 H 0 0 0 0 0 0 0 0 0 0 0 0 17 18 2 0 0 0 0 21 26 1 0 0 0 0 17 19 1 0 0 0 0 43 44 1 0 0 0 0 19 20 1 0 0 0 0 26 27 1 0 0 0 0 22 23 1 0 0 0 0 14 12 1 0 0 0 0 23 24 1 0 0 0 0 27 28 1 0 0 0 0 23 25 2 0 0 0 0 48 54 1 0 0 0 0 31 32 1 0 0 0 0 28 30 1 0 0 0 0 32 34 1 0 0 0 0 12 10 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 48 47 1 0 0 0 0 35 37 1 0 0 0 0 38 55 1 0 0 0 0 32 33 2 0 0 0 0 43 55 1 1 0 0 0 4 3 1 0 0 0 0 10 9 2 0 0 0 0 3 2 1 0 0 0 0 12 13 2 0 0 0 0 56 57 1 0 0 0 0 47 45 1 0 0 0 0 4 5 2 0 0 0 0 10 11 1 0 0 0 0 57 58 2 0 0 0 0 9 8 1 0 0 0 0 57 59 1 0 0 0 0 7 16 1 0 0 0 0 59 60 1 0 0 0 0 45 44 1 0 0 0 0 60 61 1 0 0 0 0 30 31 1 0 0 0 0 60 62 1 0 0 0 0 8 7 1 0 0 0 0 38 39 1 0 0 0 0 6 4 1 0 0 0 0 39 40 1 0 0 0 0 40 42 1 0 0 0 0 43 42 1 0 0 0 0 21 22 1 0 0 0 0 48 50 1 0 0 0 0 7 6 1 0 0 0 0 48 49 1 1 0 0 0 26 56 1 0 0 0 0 45 46 1 0 0 0 0 43 54 1 0 0 0 0 40 41 1 0 0 0 0 28 29 1 0 0 0 0 50 51 1 0 0 0 0 6 21 1 0 0 0 0 51 52 1 0 0 0 0 16 17 1 0 0 0 0 51 53 2 0 0 0 0 15 14 1 0 0 0 0 2 1 1 0 0 0 0 38 30 1 0 0 0 0 47120 1 0 0 0 0 47121 1 0 0 0 0 45116 1 1 0 0 0 44114 1 0 0 0 0 44115 1 0 0 0 0 15 76 1 0 0 0 0 15 77 1 0 0 0 0 15 78 1 0 0 0 0 9 72 1 0 0 0 0 8 70 1 0 0 0 0 8 71 1 0 0 0 0 7 69 1 6 0 0 0 6 68 1 6 0 0 0 21 84 1 1 0 0 0 26 88 1 6 0 0 0 27 89 1 0 0 0 0 27 90 1 0 0 0 0 28 91 1 6 0 0 0 30 95 1 1 0 0 0 38105 1 6 0 0 0 11 73 1 0 0 0 0 11 74 1 0 0 0 0 11 75 1 0 0 0 0 29 92 1 0 0 0 0 29 93 1 0 0 0 0 29 94 1 0 0 0 0 19 79 1 0 0 0 0 19 80 1 0 0 0 0 20 81 1 0 0 0 0 20 82 1 0 0 0 0 20 83 1 0 0 0 0 24 85 1 0 0 0 0 24 86 1 0 0 0 0 24 87 1 0 0 0 0 34 96 1 0 0 0 0 34 97 1 0 0 0 0 35 98 1 1 0 0 0 36 99 1 0 0 0 0 36100 1 0 0 0 0 36101 1 0 0 0 0 37102 1 0 0 0 0 37103 1 0 0 0 0 37104 1 0 0 0 0 2 66 1 0 0 0 0 2 67 1 0 0 0 0 59128 1 0 0 0 0 59129 1 0 0 0 0 60130 1 6 0 0 0 61131 1 0 0 0 0 61132 1 0 0 0 0 61133 1 0 0 0 0 62134 1 0 0 0 0 62135 1 0 0 0 0 62136 1 0 0 0 0 39106 1 0 0 0 0 39107 1 0 0 0 0 40108 1 6 0 0 0 42112 1 0 0 0 0 42113 1 0 0 0 0 50123 1 0 0 0 0 50124 1 0 0 0 0 49122 1 0 0 0 0 46117 1 0 0 0 0 46118 1 0 0 0 0 46119 1 0 0 0 0 41109 1 0 0 0 0 41110 1 0 0 0 0 41111 1 0 0 0 0 52125 1 0 0 0 0 52126 1 0 0 0 0 52127 1 0 0 0 0 1 63 1 0 0 0 0 1 64 1 0 0 0 0 1 65 1 0 0 0 0 M END > <DATABASE_ID> NP0042866 > <DATABASE_NAME> NP-MRD > <SMILES> [H]O[C@]1(O[C@]2(O[C@@]([H])(C([H])([H])[C@]([H])(C([H])([H])[H])C2([H])[H])[C@@]([H])(OC(=O)C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])[C@@]([H])(OC(=O)C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@]([H])(OC(=O)C([H])([H])[H])[C@@]([H])(C(=O)OC([H])([H])C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])C([H])([H])[H])C([H])([H])C(\[H])=C(\C(=O)OC([H])([H])[H])C([H])([H])[H])C([H])([H])[C@]([H])(C([H])([H])[H])C1([H])[H])C([H])([H])C(=O)C([H])([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C46H74O16/c1-14-37(49)58-34(17-16-30(9)43(52)55-13)40(44(53)56-15-2)42(57-33(12)48)35(59-38(50)18-26(3)4)21-31(10)41(60-39(51)19-27(5)6)36-20-28(7)23-46(61-36)24-29(8)22-45(54,62-46)25-32(11)47/h16,26-29,31,34-36,40-42,54H,14-15,17-25H2,1-13H3/b30-16+/t28-,29+,31-,34-,35+,36-,40-,41-,42-,45+,46-/m0/s1 > <INCHI_KEY> PIYGUKUGOCOVCD-TXSUBZCGSA-N > <FORMULA> C46H74O16 > <MOLECULAR_WEIGHT> 883.082 > <EXACT_MASS> 882.497686303 > <JCHEM_ACCEPTOR_COUNT> 10 > <JCHEM_ATOM_COUNT> 136 > <JCHEM_AVERAGE_POLARIZABILITY> 94.87485643436736 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 1 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> 7-ethyl 1-methyl (2E,5S,6S)-6-[(1R,2R,4S,5S)-1-(acetyloxy)-5-[(2S,4S,6S,8R,10R)-8-hydroxy-4,10-dimethyl-8-(2-oxopropyl)-1,7-dioxaspiro[5.5]undecan-2-yl]-4-methyl-2,5-bis[(3-methylbutanoyl)oxy]pentyl]-2-methyl-5-(propanoyloxy)hept-2-enedioate > <ALOGPS_LOGP> 4.35 > <JCHEM_LOGP> 7.341979336 > <ALOGPS_LOGS> -5.68 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 2 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 16.917984263269567 > <JCHEM_PKA_STRONGEST_ACIDIC> 11.804325875043508 > <JCHEM_PKA_STRONGEST_BASIC> -4.1517616612381 > <JCHEM_POLAR_SURFACE_AREA> 213.55999999999997 > <JCHEM_REFRACTIVITY> 225.09200000000013 > <JCHEM_ROTATABLE_BOND_COUNT> 29 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 1.86e-03 g/l > <JCHEM_TRADITIONAL_IUPAC> 7-ethyl 1-methyl (2E,5S,6S)-6-[(1R,2R,4S,5S)-1-(acetyloxy)-5-[(2S,4S,6S,8R,10R)-8-hydroxy-4,10-dimethyl-8-(2-oxopropyl)-1,7-dioxaspiro[5.5]undecan-2-yl]-4-methyl-2,5-bis[(3-methylbutanoyl)oxy]pentyl]-2-methyl-5-(propanoyloxy)hept-2-enedioate > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0042866 (didemnaketal E)RDKit 3D 136137 0 0 0 0 0 0 0 0999 V2000 5.9321 6.1597 0.6177 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9106 4.8587 1.3954 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7535 4.1160 0.9926 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6013 2.9223 1.6306 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3610 2.4802 2.4815 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3709 2.2005 1.1173 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8924 1.0772 0.1764 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4738 1.2566 -1.2995 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7781 2.6067 -1.8860 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9526 3.0167 -2.4069 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1974 2.1796 -2.4864 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1223 4.4025 -2.9511 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1725 4.8062 -3.4302 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9863 5.1356 -2.8282 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0978 6.4693 -3.3242 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4324 -0.2133 0.6487 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1729 -1.3008 0.2892 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1500 -1.2708 -0.4441 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6243 -2.5408 0.9498 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6446 -3.7233 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5339 1.7353 2.3321 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4154 2.8602 3.2475 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5788 2.5965 4.5734 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5079 3.8699 5.3579 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7423 1.4893 5.0637 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0966 1.2761 1.9321 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4382 0.4481 3.0528 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9981 -0.0867 2.7640 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6494 -0.4036 4.1187 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9868 -1.3141 1.8004 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5322 -0.8510 0.5043 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0162 -1.7843 -0.3216 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1811 -2.9644 -0.0422 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3887 -1.1704 -1.6477 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3255 -1.8617 -2.8148 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8235 -1.5489 -2.8135 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2975 -1.4253 -4.1412 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3414 -2.0489 1.5960 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.4787 -1.1300 1.1376 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7529 -1.9523 0.9158 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.9316 -1.0502 0.5594 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0532 -2.7838 2.1714 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8368 -3.6207 2.6163 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.1485 -4.2759 3.9710 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0096 -5.1823 4.4642 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2054 -4.5356 5.5919 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0876 -5.5943 3.3093 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8710 -5.7659 1.9985 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.8132 -6.8146 2.2049 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8865 -6.1317 0.8829 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6090 -6.2807 -0.4340 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2362 -5.3340 -1.5414 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4829 -7.1385 -0.5806 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5770 -4.5940 1.6066 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7061 -2.7546 2.7855 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2521 2.4370 1.7258 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0249 2.8477 0.4531 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4634 2.3037 -0.5492 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8623 4.0704 0.4529 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4923 5.0589 -0.6632 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8635 5.7196 -0.3997 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5757 6.1304 -0.7939 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9837 5.9646 -0.4579 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0144 6.7306 0.7940 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7912 6.7720 0.9053 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8150 4.2803 1.1761 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8577 5.0707 2.4692 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7874 2.9470 0.5698 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9908 1.0704 0.2066 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9254 0.4725 -1.9188 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4009 1.0659 -1.3978 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9269 3.2874 -1.8744 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0683 1.1786 -2.0672 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0129 2.6578 -1.9330 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5085 2.0582 -3.5294 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3271 6.4633 -4.3944 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8590 7.0238 -2.7666 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1341 6.9656 -3.1798 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2229 -2.7468 1.8427 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5933 -2.3584 1.2709 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2038 -4.6039 0.4769 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6685 -3.9729 -0.2974 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0773 -3.5046 -0.9111 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0691 0.9095 2.8179 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6832 3.6543 6.4157 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2811 4.5612 5.0128 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5162 4.3160 5.2501 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1524 0.6692 1.0290 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3685 1.0946 3.9357 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0895 -0.3926 3.3226 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5709 0.7242 2.2978 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7157 -0.6209 4.0187 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1600 -1.2552 4.6020 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5782 0.4532 4.7982 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2615 -2.0344 2.2045 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1578 -0.0999 -1.6431 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4769 -1.2620 -1.7423 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2046 -2.9485 -2.7242 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3239 -2.0480 -3.6501 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2999 -1.8944 -1.8910 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0053 -0.4725 -2.9046 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1916 -1.9250 -4.9840 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3617 -1.6817 -4.1736 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2048 -0.3437 -4.2876 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1853 -2.7898 0.8039 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2041 -0.6069 0.2146 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6822 -0.3676 1.8981 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5860 -2.6347 0.0719 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7194 -0.4767 -0.3491 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8335 -1.6444 0.3787 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1496 -0.3403 1.3644 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3411 -2.1006 2.9815 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9080 -3.4414 1.9695 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3771 -3.5137 4.7260 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0480 -4.8968 3.8622 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4686 -6.0882 4.8829 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7307 -3.6055 5.2646 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8512 -4.3035 6.4453 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4186 -5.2118 5.9426 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5866 -6.5322 3.5818 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2997 -4.8423 3.1737 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0720 -7.1398 1.3187 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1250 -5.3519 0.7717 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3773 -7.0806 1.0862 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7978 -5.5843 -2.4456 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1682 -5.4206 -1.7558 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4811 -4.3123 -1.2438 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7933 4.5713 1.4262 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8924 3.7154 0.3327 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4300 4.5237 -1.6191 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1127 6.4242 -1.2004 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8598 6.2716 0.5464 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6659 4.9774 -0.3540 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3345 6.8313 -1.6002 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5451 5.6768 -1.0258 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6823 6.7038 0.1332 H 0 0 0 0 0 0 0 0 0 0 0 0 17 18 2 0 21 26 1 0 17 19 1 0 43 44 1 0 19 20 1 0 26 27 1 0 22 23 1 0 14 12 1 0 23 24 1 0 27 28 1 0 23 25 2 0 48 54 1 0 31 32 1 0 28 30 1 0 32 34 1 0 12 10 1 0 34 35 1 0 35 36 1 0 48 47 1 0 35 37 1 0 38 55 1 0 32 33 2 0 43 55 1 1 4 3 1 0 10 9 2 0 3 2 1 0 12 13 2 0 56 57 1 0 47 45 1 0 4 5 2 0 10 11 1 0 57 58 2 0 9 8 1 0 57 59 1 0 7 16 1 0 59 60 1 0 45 44 1 0 60 61 1 0 30 31 1 0 60 62 1 0 8 7 1 0 38 39 1 0 6 4 1 0 39 40 1 0 40 42 1 0 43 42 1 0 21 22 1 0 48 50 1 0 7 6 1 0 48 49 1 1 26 56 1 0 45 46 1 0 43 54 1 0 40 41 1 0 28 29 1 0 50 51 1 0 6 21 1 0 51 52 1 0 16 17 1 0 51 53 2 0 15 14 1 0 2 1 1 0 38 30 1 0 47120 1 0 47121 1 0 45116 1 1 44114 1 0 44115 1 0 15 76 1 0 15 77 1 0 15 78 1 0 9 72 1 0 8 70 1 0 8 71 1 0 7 69 1 6 6 68 1 6 21 84 1 1 26 88 1 6 27 89 1 0 27 90 1 0 28 91 1 6 30 95 1 1 38105 1 6 11 73 1 0 11 74 1 0 11 75 1 0 29 92 1 0 29 93 1 0 29 94 1 0 19 79 1 0 19 80 1 0 20 81 1 0 20 82 1 0 20 83 1 0 24 85 1 0 24 86 1 0 24 87 1 0 34 96 1 0 34 97 1 0 35 98 1 1 36 99 1 0 36100 1 0 36101 1 0 37102 1 0 37103 1 0 37104 1 0 2 66 1 0 2 67 1 0 59128 1 0 59129 1 0 60130 1 6 61131 1 0 61132 1 0 61133 1 0 62134 1 0 62135 1 0 62136 1 0 39106 1 0 39107 1 0 40108 1 6 42112 1 0 42113 1 0 50123 1 0 50124 1 0 49122 1 0 46117 1 0 46118 1 0 46119 1 0 41109 1 0 41110 1 0 41111 1 0 52125 1 0 52126 1 0 52127 1 0 1 63 1 0 1 64 1 0 1 65 1 0 M END PDB for NP0042866 (didemnaketal E)HEADER PROTEIN 21-JUN-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 21-JUN-21 0 HETATM 1 C UNK 0 5.932 6.160 0.618 0.00 0.00 C+0 HETATM 2 C UNK 0 5.911 4.859 1.395 0.00 0.00 C+0 HETATM 3 O UNK 0 4.753 4.116 0.993 0.00 0.00 O+0 HETATM 4 C UNK 0 4.601 2.922 1.631 0.00 0.00 C+0 HETATM 5 O UNK 0 5.361 2.480 2.482 0.00 0.00 O+0 HETATM 6 C UNK 0 3.371 2.200 1.117 0.00 0.00 C+0 HETATM 7 C UNK 0 3.892 1.077 0.176 0.00 0.00 C+0 HETATM 8 C UNK 0 3.474 1.257 -1.300 0.00 0.00 C+0 HETATM 9 C UNK 0 3.778 2.607 -1.886 0.00 0.00 C+0 HETATM 10 C UNK 0 4.953 3.017 -2.407 0.00 0.00 C+0 HETATM 11 C UNK 0 6.197 2.180 -2.486 0.00 0.00 C+0 HETATM 12 C UNK 0 5.122 4.402 -2.951 0.00 0.00 C+0 HETATM 13 O UNK 0 6.173 4.806 -3.430 0.00 0.00 O+0 HETATM 14 O UNK 0 3.986 5.136 -2.828 0.00 0.00 O+0 HETATM 15 C UNK 0 4.098 6.469 -3.324 0.00 0.00 C+0 HETATM 16 O UNK 0 3.432 -0.213 0.649 0.00 0.00 O+0 HETATM 17 C UNK 0 4.173 -1.301 0.289 0.00 0.00 C+0 HETATM 18 O UNK 0 5.150 -1.271 -0.444 0.00 0.00 O+0 HETATM 19 C UNK 0 3.624 -2.541 0.950 0.00 0.00 C+0 HETATM 20 C UNK 0 3.645 -3.723 -0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 2.534 1.735 2.332 0.00 0.00 C+0 HETATM 22 O UNK 0 2.415 2.860 3.248 0.00 0.00 O+0 HETATM 23 C UNK 0 2.579 2.596 4.573 0.00 0.00 C+0 HETATM 24 C UNK 0 2.508 3.870 5.358 0.00 0.00 C+0 HETATM 25 O UNK 0 2.742 1.489 5.064 0.00 0.00 O+0 HETATM 26 C UNK 0 1.097 1.276 1.932 0.00 0.00 C+0 HETATM 27 C UNK 0 0.438 0.448 3.053 0.00 0.00 C+0 HETATM 28 C UNK 0 -0.998 -0.087 2.764 0.00 0.00 C+0 HETATM 29 C UNK 0 -1.649 -0.404 4.119 0.00 0.00 C+0 HETATM 30 C UNK 0 -0.987 -1.314 1.800 0.00 0.00 C+0 HETATM 31 O UNK 0 -0.532 -0.851 0.504 0.00 0.00 O+0 HETATM 32 C UNK 0 0.016 -1.784 -0.322 0.00 0.00 C+0 HETATM 33 O UNK 0 0.181 -2.964 -0.042 0.00 0.00 O+0 HETATM 34 C UNK 0 0.389 -1.170 -1.648 0.00 0.00 C+0 HETATM 35 C UNK 0 -0.326 -1.862 -2.815 0.00 0.00 C+0 HETATM 36 C UNK 0 -1.823 -1.549 -2.813 0.00 0.00 C+0 HETATM 37 C UNK 0 0.298 -1.425 -4.141 0.00 0.00 C+0 HETATM 38 C UNK 0 -2.341 -2.049 1.596 0.00 0.00 C+0 HETATM 39 C UNK 0 -3.479 -1.130 1.138 0.00 0.00 C+0 HETATM 40 C UNK 0 -4.753 -1.952 0.916 0.00 0.00 C+0 HETATM 41 C UNK 0 -5.932 -1.050 0.559 0.00 0.00 C+0 HETATM 42 C UNK 0 -5.053 -2.784 2.171 0.00 0.00 C+0 HETATM 43 C UNK 0 -3.837 -3.621 2.616 0.00 0.00 C+0 HETATM 44 C UNK 0 -4.149 -4.276 3.971 0.00 0.00 C+0 HETATM 45 C UNK 0 -3.010 -5.182 4.464 0.00 0.00 C+0 HETATM 46 C UNK 0 -2.205 -4.536 5.592 0.00 0.00 C+0 HETATM 47 C UNK 0 -2.088 -5.594 3.309 0.00 0.00 C+0 HETATM 48 C UNK 0 -2.871 -5.766 1.999 0.00 0.00 C+0 HETATM 49 O UNK 0 -3.813 -6.815 2.205 0.00 0.00 O+0 HETATM 50 C UNK 0 -1.887 -6.132 0.883 0.00 0.00 C+0 HETATM 51 C UNK 0 -2.609 -6.281 -0.434 0.00 0.00 C+0 HETATM 52 C UNK 0 -2.236 -5.334 -1.541 0.00 0.00 C+0 HETATM 53 O UNK 0 -3.483 -7.138 -0.581 0.00 0.00 O+0 HETATM 54 O UNK 0 -3.577 -4.594 1.607 0.00 0.00 O+0 HETATM 55 O UNK 0 -2.706 -2.755 2.785 0.00 0.00 O+0 HETATM 56 O UNK 0 0.252 2.437 1.726 0.00 0.00 O+0 HETATM 57 C UNK 0 0.025 2.848 0.453 0.00 0.00 C+0 HETATM 58 O UNK 0 0.463 2.304 -0.549 0.00 0.00 O+0 HETATM 59 C UNK 0 -0.862 4.070 0.453 0.00 0.00 C+0 HETATM 60 C UNK 0 -0.492 5.059 -0.663 0.00 0.00 C+0 HETATM 61 C UNK 0 0.864 5.720 -0.400 0.00 0.00 C+0 HETATM 62 C UNK 0 -1.576 6.130 -0.794 0.00 0.00 C+0 HETATM 63 H UNK 0 5.984 5.965 -0.458 0.00 0.00 H+0 HETATM 64 H UNK 0 5.014 6.731 0.794 0.00 0.00 H+0 HETATM 65 H UNK 0 6.791 6.772 0.905 0.00 0.00 H+0 HETATM 66 H UNK 0 6.815 4.280 1.176 0.00 0.00 H+0 HETATM 67 H UNK 0 5.858 5.071 2.469 0.00 0.00 H+0 HETATM 68 H UNK 0 2.787 2.947 0.570 0.00 0.00 H+0 HETATM 69 H UNK 0 4.991 1.070 0.207 0.00 0.00 H+0 HETATM 70 H UNK 0 3.925 0.473 -1.919 0.00 0.00 H+0 HETATM 71 H UNK 0 2.401 1.066 -1.398 0.00 0.00 H+0 HETATM 72 H UNK 0 2.927 3.287 -1.874 0.00 0.00 H+0 HETATM 73 H UNK 0 6.068 1.179 -2.067 0.00 0.00 H+0 HETATM 74 H UNK 0 7.013 2.658 -1.933 0.00 0.00 H+0 HETATM 75 H UNK 0 6.508 2.058 -3.529 0.00 0.00 H+0 HETATM 76 H UNK 0 4.327 6.463 -4.394 0.00 0.00 H+0 HETATM 77 H UNK 0 4.859 7.024 -2.767 0.00 0.00 H+0 HETATM 78 H UNK 0 3.134 6.966 -3.180 0.00 0.00 H+0 HETATM 79 H UNK 0 4.223 -2.747 1.843 0.00 0.00 H+0 HETATM 80 H UNK 0 2.593 -2.358 1.271 0.00 0.00 H+0 HETATM 81 H UNK 0 3.204 -4.604 0.477 0.00 0.00 H+0 HETATM 82 H UNK 0 4.668 -3.973 -0.297 0.00 0.00 H+0 HETATM 83 H UNK 0 3.077 -3.505 -0.911 0.00 0.00 H+0 HETATM 84 H UNK 0 3.069 0.910 2.818 0.00 0.00 H+0 HETATM 85 H UNK 0 2.683 3.654 6.416 0.00 0.00 H+0 HETATM 86 H UNK 0 3.281 4.561 5.013 0.00 0.00 H+0 HETATM 87 H UNK 0 1.516 4.316 5.250 0.00 0.00 H+0 HETATM 88 H UNK 0 1.152 0.669 1.029 0.00 0.00 H+0 HETATM 89 H UNK 0 0.369 1.095 3.936 0.00 0.00 H+0 HETATM 90 H UNK 0 1.089 -0.393 3.323 0.00 0.00 H+0 HETATM 91 H UNK 0 -1.571 0.724 2.298 0.00 0.00 H+0 HETATM 92 H UNK 0 -2.716 -0.621 4.019 0.00 0.00 H+0 HETATM 93 H UNK 0 -1.160 -1.255 4.602 0.00 0.00 H+0 HETATM 94 H UNK 0 -1.578 0.453 4.798 0.00 0.00 H+0 HETATM 95 H UNK 0 -0.262 -2.034 2.204 0.00 0.00 H+0 HETATM 96 H UNK 0 0.158 -0.100 -1.643 0.00 0.00 H+0 HETATM 97 H UNK 0 1.477 -1.262 -1.742 0.00 0.00 H+0 HETATM 98 H UNK 0 -0.205 -2.949 -2.724 0.00 0.00 H+0 HETATM 99 H UNK 0 -2.324 -2.048 -3.650 0.00 0.00 H+0 HETATM 100 H UNK 0 -2.300 -1.894 -1.891 0.00 0.00 H+0 HETATM 101 H UNK 0 -2.005 -0.473 -2.905 0.00 0.00 H+0 HETATM 102 H UNK 0 -0.192 -1.925 -4.984 0.00 0.00 H+0 HETATM 103 H UNK 0 1.362 -1.682 -4.174 0.00 0.00 H+0 HETATM 104 H UNK 0 0.205 -0.344 -4.288 0.00 0.00 H+0 HETATM 105 H UNK 0 -2.185 -2.790 0.804 0.00 0.00 H+0 HETATM 106 H UNK 0 -3.204 -0.607 0.215 0.00 0.00 H+0 HETATM 107 H UNK 0 -3.682 -0.368 1.898 0.00 0.00 H+0 HETATM 108 H UNK 0 -4.586 -2.635 0.072 0.00 0.00 H+0 HETATM 109 H UNK 0 -5.719 -0.477 -0.349 0.00 0.00 H+0 HETATM 110 H UNK 0 -6.833 -1.644 0.379 0.00 0.00 H+0 HETATM 111 H UNK 0 -6.150 -0.340 1.364 0.00 0.00 H+0 HETATM 112 H UNK 0 -5.341 -2.101 2.982 0.00 0.00 H+0 HETATM 113 H UNK 0 -5.908 -3.441 1.970 0.00 0.00 H+0 HETATM 114 H UNK 0 -4.377 -3.514 4.726 0.00 0.00 H+0 HETATM 115 H UNK 0 -5.048 -4.897 3.862 0.00 0.00 H+0 HETATM 116 H UNK 0 -3.469 -6.088 4.883 0.00 0.00 H+0 HETATM 117 H UNK 0 -1.731 -3.606 5.265 0.00 0.00 H+0 HETATM 118 H UNK 0 -2.851 -4.303 6.445 0.00 0.00 H+0 HETATM 119 H UNK 0 -1.419 -5.212 5.943 0.00 0.00 H+0 HETATM 120 H UNK 0 -1.587 -6.532 3.582 0.00 0.00 H+0 HETATM 121 H UNK 0 -1.300 -4.842 3.174 0.00 0.00 H+0 HETATM 122 H UNK 0 -4.072 -7.140 1.319 0.00 0.00 H+0 HETATM 123 H UNK 0 -1.125 -5.352 0.772 0.00 0.00 H+0 HETATM 124 H UNK 0 -1.377 -7.081 1.086 0.00 0.00 H+0 HETATM 125 H UNK 0 -2.798 -5.584 -2.446 0.00 0.00 H+0 HETATM 126 H UNK 0 -1.168 -5.421 -1.756 0.00 0.00 H+0 HETATM 127 H UNK 0 -2.481 -4.312 -1.244 0.00 0.00 H+0 HETATM 128 H UNK 0 -0.793 4.571 1.426 0.00 0.00 H+0 HETATM 129 H UNK 0 -1.892 3.715 0.333 0.00 0.00 H+0 HETATM 130 H UNK 0 -0.430 4.524 -1.619 0.00 0.00 H+0 HETATM 131 H UNK 0 1.113 6.424 -1.200 0.00 0.00 H+0 HETATM 132 H UNK 0 0.860 6.272 0.546 0.00 0.00 H+0 HETATM 133 H UNK 0 1.666 4.977 -0.354 0.00 0.00 H+0 HETATM 134 H UNK 0 -1.335 6.831 -1.600 0.00 0.00 H+0 HETATM 135 H UNK 0 -2.545 5.677 -1.026 0.00 0.00 H+0 HETATM 136 H UNK 0 -1.682 6.704 0.133 0.00 0.00 H+0 CONECT 1 2 63 64 65 CONECT 2 3 1 66 67 CONECT 3 4 2 CONECT 4 3 5 6 CONECT 5 4 CONECT 6 4 7 21 68 CONECT 7 16 8 6 69 CONECT 8 9 7 70 71 CONECT 9 10 8 72 CONECT 10 12 9 11 CONECT 11 10 73 74 75 CONECT 12 14 10 13 CONECT 13 12 CONECT 14 12 15 CONECT 15 14 76 77 78 CONECT 16 7 17 CONECT 17 18 19 16 CONECT 18 17 CONECT 19 17 20 79 80 CONECT 20 19 81 82 83 CONECT 21 26 22 6 84 CONECT 22 23 21 CONECT 23 22 24 25 CONECT 24 23 85 86 87 CONECT 25 23 CONECT 26 21 27 56 88 CONECT 27 26 28 89 90 CONECT 28 27 30 29 91 CONECT 29 28 92 93 94 CONECT 30 28 31 38 95 CONECT 31 32 30 CONECT 32 31 34 33 CONECT 33 32 CONECT 34 32 35 96 97 CONECT 35 34 36 37 98 CONECT 36 35 99 100 101 CONECT 37 35 102 103 104 CONECT 38 55 39 30 105 CONECT 39 38 40 106 107 CONECT 40 39 42 41 108 CONECT 41 40 109 110 111 CONECT 42 40 43 112 113 CONECT 43 44 55 42 54 CONECT 44 43 45 114 115 CONECT 45 47 44 46 116 CONECT 46 45 117 118 119 CONECT 47 48 45 120 121 CONECT 48 54 47 50 49 CONECT 49 48 122 CONECT 50 48 51 123 124 CONECT 51 50 52 53 CONECT 52 51 125 126 127 CONECT 53 51 CONECT 54 48 43 CONECT 55 38 43 CONECT 56 57 26 CONECT 57 56 58 59 CONECT 58 57 CONECT 59 57 60 128 129 CONECT 60 59 61 62 130 CONECT 61 60 131 132 133 CONECT 62 60 134 135 136 CONECT 63 1 CONECT 64 1 CONECT 65 1 CONECT 66 2 CONECT 67 2 CONECT 68 6 CONECT 69 7 CONECT 70 8 CONECT 71 8 CONECT 72 9 CONECT 73 11 CONECT 74 11 CONECT 75 11 CONECT 76 15 CONECT 77 15 CONECT 78 15 CONECT 79 19 CONECT 80 19 CONECT 81 20 CONECT 82 20 CONECT 83 20 CONECT 84 21 CONECT 85 24 CONECT 86 24 CONECT 87 24 CONECT 88 26 CONECT 89 27 CONECT 90 27 CONECT 91 28 CONECT 92 29 CONECT 93 29 CONECT 94 29 CONECT 95 30 CONECT 96 34 CONECT 97 34 CONECT 98 35 CONECT 99 36 CONECT 100 36 CONECT 101 36 CONECT 102 37 CONECT 103 37 CONECT 104 37 CONECT 105 38 CONECT 106 39 CONECT 107 39 CONECT 108 40 CONECT 109 41 CONECT 110 41 CONECT 111 41 CONECT 112 42 CONECT 113 42 CONECT 114 44 CONECT 115 44 CONECT 116 45 CONECT 117 46 CONECT 118 46 CONECT 119 46 CONECT 120 47 CONECT 121 47 CONECT 122 49 CONECT 123 50 CONECT 124 50 CONECT 125 52 CONECT 126 52 CONECT 127 52 CONECT 128 59 CONECT 129 59 CONECT 130 60 CONECT 131 61 CONECT 132 61 CONECT 133 61 CONECT 134 62 CONECT 135 62 CONECT 136 62 MASTER 0 0 0 0 0 0 0 0 136 0 274 0 END SMILES for NP0042866 (didemnaketal E)[H]O[C@]1(O[C@]2(O[C@@]([H])(C([H])([H])[C@]([H])(C([H])([H])[H])C2([H])[H])[C@@]([H])(OC(=O)C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])[C@@]([H])(OC(=O)C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@]([H])(OC(=O)C([H])([H])[H])[C@@]([H])(C(=O)OC([H])([H])C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])C([H])([H])[H])C([H])([H])C(\[H])=C(\C(=O)OC([H])([H])[H])C([H])([H])[H])C([H])([H])[C@]([H])(C([H])([H])[H])C1([H])[H])C([H])([H])C(=O)C([H])([H])[H] INCHI for NP0042866 (didemnaketal E)InChI=1S/C46H74O16/c1-14-37(49)58-34(17-16-30(9)43(52)55-13)40(44(53)56-15-2)42(57-33(12)48)35(59-38(50)18-26(3)4)21-31(10)41(60-39(51)19-27(5)6)36-20-28(7)23-46(61-36)24-29(8)22-45(54,62-46)25-32(11)47/h16,26-29,31,34-36,40-42,54H,14-15,17-25H2,1-13H3/b30-16+/t28-,29+,31-,34-,35+,36-,40-,41-,42-,45+,46-/m0/s1 3D Structure for NP0042866 (didemnaketal E) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C46H74O16 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 883.0820 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 882.49769 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | 7-ethyl 1-methyl (2E,5S,6S)-6-[(1R,2R,4S,5S)-1-(acetyloxy)-5-[(2S,4S,6S,8R,10R)-8-hydroxy-4,10-dimethyl-8-(2-oxopropyl)-1,7-dioxaspiro[5.5]undecan-2-yl]-4-methyl-2,5-bis[(3-methylbutanoyl)oxy]pentyl]-2-methyl-5-(propanoyloxy)hept-2-enedioate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | 7-ethyl 1-methyl (2E,5S,6S)-6-[(1R,2R,4S,5S)-1-(acetyloxy)-5-[(2S,4S,6S,8R,10R)-8-hydroxy-4,10-dimethyl-8-(2-oxopropyl)-1,7-dioxaspiro[5.5]undecan-2-yl]-4-methyl-2,5-bis[(3-methylbutanoyl)oxy]pentyl]-2-methyl-5-(propanoyloxy)hept-2-enedioate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | [H]O[C@]1(O[C@]2(O[C@@]([H])(C([H])([H])[C@]([H])(C([H])([H])[H])C2([H])[H])[C@@]([H])(OC(=O)C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])[C@@]([H])(OC(=O)C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@]([H])(OC(=O)C([H])([H])[H])[C@@]([H])(C(=O)OC([H])([H])C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])C([H])([H])[H])C([H])([H])C(\[H])=C(\C(=O)OC([H])([H])[H])C([H])([H])[H])C([H])([H])[C@]([H])(C([H])([H])[H])C1([H])[H])C([H])([H])C(=O)C([H])([H])[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C46H74O16/c1-14-37(49)58-34(17-16-30(9)43(52)55-13)40(44(53)56-15-2)42(57-33(12)48)35(59-38(50)18-26(3)4)21-31(10)41(60-39(51)19-27(5)6)36-20-28(7)23-46(61-36)24-29(8)22-45(54,62-46)25-32(11)47/h16,26-29,31,34-36,40-42,54H,14-15,17-25H2,1-13H3/b30-16+/t28-,29+,31-,34-,35+,36-,40-,41-,42-,45+,46-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | PIYGUKUGOCOVCD-TXSUBZCGSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species of Origin |
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Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Properties |
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Predicted Properties |
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External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
External Links | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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