Showing NP-Card for NK154183A (NP0023386)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-01-06 08:28:19 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-07-15 17:41:36 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0023386 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | NK154183A | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | NK154183A is found in Streptomyces sp. It was first documented in 1996 (PMID: 9031676). Based on a literature review very few articles have been published on NK-154183A. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0023386 (NK154183A)Mrv1652307042108183D 124127 0 0 0 0 999 V2000 9.9484 -1.1051 0.4430 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5151 -0.7669 0.0329 C 0 0 2 0 0 0 0 0 0 0 0 0 8.1277 -1.5585 -1.1931 C 0 0 2 0 0 0 0 0 0 0 0 0 9.0136 -1.2281 -2.2429 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7485 -1.2275 -1.6743 C 0 0 1 0 0 0 0 0 0 0 0 0 5.7648 -1.5422 -0.5674 C 0 0 2 0 0 0 0 0 0 0 0 0 5.8564 -3.0122 -0.2208 C 0 0 2 0 0 0 0 0 0 0 0 0 4.6811 -3.4112 0.6299 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9838 -2.1588 1.0811 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4903 -1.3502 -0.1240 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2874 -1.9776 -0.7377 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9821 -1.6438 -0.1151 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6526 -2.4205 1.0068 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5109 -3.7796 1.1088 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2116 -4.3245 2.0493 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3224 -4.6366 0.2871 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5735 -4.3346 -0.0234 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4663 -3.6378 0.9509 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9478 -3.8331 2.3903 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5587 -2.2881 0.7671 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8390 -4.2767 0.9615 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.6321 -5.6390 0.6486 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8412 -3.6741 0.0569 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.3396 -3.3061 -1.2903 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6839 -2.6424 0.7481 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.9778 -1.8564 1.6598 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4864 -1.7419 -0.1125 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.2632 -2.4366 -1.0618 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7622 -0.5779 -0.7140 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.2103 -0.2962 -2.0262 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9925 0.7263 0.0546 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.3668 1.2476 -0.3133 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8973 0.5899 1.4109 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9471 1.7184 -0.4004 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.4630 3.1168 -0.2683 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.3825 4.0816 0.2373 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.4005 4.4365 -0.8246 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1691 3.5962 -0.8796 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4819 3.4180 0.4060 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1725 3.6028 0.4916 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7146 3.5911 -0.7153 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0117 5.0364 -1.0419 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2129 5.2887 -0.1679 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1044 6.2836 -0.8801 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8380 5.8858 1.1687 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8872 4.1048 -0.0286 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0854 3.0567 -0.4226 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6340 2.5641 -1.6293 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1182 1.9321 0.5618 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1819 0.5650 -0.1136 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3305 -0.0592 0.3029 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9424 -0.1921 0.3079 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8420 -0.0536 1.8281 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4955 -1.3417 -1.1119 O 0 0 0 0 0 0 0 0 0 0 0 0 10.4955 -0.1659 0.6819 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4756 -1.6341 -0.3947 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9735 -1.7382 1.3425 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4823 0.3079 -0.2145 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8917 -1.0084 0.9050 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2729 -2.6266 -0.9778 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0905 -1.9746 -2.8905 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6973 -0.1207 -1.8530 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4445 -1.7874 -2.5620 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9710 -0.8706 0.2697 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8104 -3.2698 0.2868 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8314 -3.5799 -1.1697 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9661 -4.0703 0.1293 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0517 -3.9277 1.5322 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1092 -2.3611 1.7257 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6696 -1.5181 1.6977 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2398 -1.6775 -1.8235 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4194 -3.0762 -0.7500 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1921 -1.7705 -0.8996 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0924 -5.5631 -0.0906 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9727 -4.5893 -0.9920 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3792 -2.9713 2.7509 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4589 -4.8039 2.4363 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8192 -3.9084 3.1096 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9008 -1.8346 0.2401 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2632 -4.2807 1.9863 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3457 -5.9667 0.0449 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5715 -4.5289 -0.1571 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4285 -2.7267 -1.3555 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1180 -2.8015 -1.8941 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1572 -4.2573 -1.8807 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4278 -3.1893 1.4105 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7873 -2.3249 2.5091 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2750 -1.2842 0.5650 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3406 -1.8799 -1.8591 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6597 -0.7297 -0.7076 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5172 0.6125 -2.1529 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2916 2.1058 -0.9959 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0019 0.4512 -0.7644 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9006 1.5596 0.6126 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4210 1.3151 1.8337 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0591 1.6273 0.2603 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6492 1.5585 -1.4568 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8149 3.5205 -1.2248 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3207 3.1647 0.4534 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9611 3.7481 1.1862 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9544 5.0271 0.4766 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0878 5.5199 -0.7807 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9155 4.3378 -1.8115 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 4.0403 -1.6457 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4607 2.5764 -1.2528 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0230 3.1354 1.2992 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2461 3.7663 1.4725 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2834 3.0255 -1.5392 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1922 5.7003 -0.7059 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2511 5.1929 -2.1018 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5934 7.2832 -0.8843 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9968 6.4256 -0.2234 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4156 5.9688 -1.8768 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7696 6.1406 1.2306 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4084 6.8086 1.4030 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1442 5.1497 1.9628 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3467 3.1185 -2.4024 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2591 2.0136 1.2470 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0259 2.0984 1.2142 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1790 0.6930 -1.2297 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0763 0.3517 -0.1358 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6149 -1.0056 2.3169 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0085 0.6536 2.1086 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8008 0.3138 2.2645 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 6 0 0 0 18 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 1 0 0 0 31 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 2 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 1 6 0 0 0 43 45 1 0 0 0 0 43 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 6 0 0 0 47 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 50 52 1 0 0 0 0 52 53 1 0 0 0 0 10 54 1 6 0 0 0 54 6 1 0 0 0 0 51 10 1 0 0 0 0 52 12 1 0 0 0 0 47 41 1 0 0 0 0 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0 0 0 0 49119 1 0 0 0 0 50120 1 6 0 0 0 52121 1 6 0 0 0 53122 1 0 0 0 0 53123 1 0 0 0 0 53124 1 0 0 0 0 M END 3D MOL for NP0023386 (NK154183A)RDKit 3D 124127 0 0 0 0 0 0 0 0999 V2000 9.9484 -1.1051 0.4430 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5151 -0.7669 0.0329 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1277 -1.5585 -1.1931 C 0 0 2 0 0 0 0 0 0 0 0 0 9.0136 -1.2281 -2.2429 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7485 -1.2275 -1.6743 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7648 -1.5422 -0.5674 C 0 0 2 0 0 0 0 0 0 0 0 0 5.8564 -3.0122 -0.2208 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6811 -3.4112 0.6299 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9838 -2.1588 1.0811 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4903 -1.3502 -0.1240 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2874 -1.9776 -0.7377 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9821 -1.6438 -0.1151 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6526 -2.4205 1.0068 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5109 -3.7796 1.1088 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2116 -4.3245 2.0493 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3224 -4.6366 0.2871 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5735 -4.3346 -0.0234 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4663 -3.6378 0.9509 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9478 -3.8331 2.3903 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5587 -2.2881 0.7671 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8390 -4.2767 0.9615 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.6321 -5.6390 0.6486 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8412 -3.6741 0.0569 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.3396 -3.3061 -1.2903 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6839 -2.6424 0.7481 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.9778 -1.8564 1.6598 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4864 -1.7419 -0.1125 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.2632 -2.4366 -1.0618 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7622 -0.5779 -0.7140 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.2103 -0.2962 -2.0262 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9925 0.7263 0.0546 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.3668 1.2476 -0.3133 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8973 0.5899 1.4109 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9471 1.7184 -0.4004 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4630 3.1168 -0.2683 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3825 4.0816 0.2373 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4005 4.4365 -0.8246 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1691 3.5962 -0.8796 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4819 3.4180 0.4060 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1725 3.6028 0.4916 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7146 3.5911 -0.7153 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0117 5.0364 -1.0419 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2129 5.2887 -0.1679 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1044 6.2836 -0.8801 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8380 5.8858 1.1687 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8872 4.1048 -0.0286 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0854 3.0567 -0.4226 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6340 2.5641 -1.6293 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1182 1.9321 0.5618 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1819 0.5650 -0.1136 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3305 -0.0592 0.3029 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9424 -0.1921 0.3079 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8420 -0.0536 1.8281 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4955 -1.3417 -1.1119 O 0 0 0 0 0 0 0 0 0 0 0 0 10.4955 -0.1659 0.6819 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4756 -1.6341 -0.3947 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9735 -1.7382 1.3425 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4823 0.3079 -0.2145 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8917 -1.0084 0.9050 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2729 -2.6266 -0.9778 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0905 -1.9746 -2.8905 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6973 -0.1207 -1.8530 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4445 -1.7874 -2.5620 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9710 -0.8706 0.2697 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8104 -3.2698 0.2868 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8314 -3.5799 -1.1697 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9661 -4.0703 0.1293 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0517 -3.9277 1.5322 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1092 -2.3611 1.7257 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6696 -1.5181 1.6977 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2398 -1.6775 -1.8235 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4194 -3.0762 -0.7500 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1921 -1.7705 -0.8996 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0924 -5.5631 -0.0906 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9727 -4.5893 -0.9920 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3792 -2.9713 2.7509 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4589 -4.8039 2.4363 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8192 -3.9084 3.1096 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9008 -1.8346 0.2401 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2632 -4.2807 1.9863 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3457 -5.9667 0.0449 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5715 -4.5289 -0.1571 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4285 -2.7267 -1.3555 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1180 -2.8015 -1.8941 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1572 -4.2573 -1.8807 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4278 -3.1893 1.4105 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7873 -2.3249 2.5091 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2750 -1.2842 0.5650 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3406 -1.8799 -1.8591 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6597 -0.7297 -0.7076 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5172 0.6125 -2.1529 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2916 2.1058 -0.9959 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0019 0.4512 -0.7644 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9006 1.5596 0.6126 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4210 1.3151 1.8337 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0591 1.6273 0.2603 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6492 1.5585 -1.4568 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8149 3.5205 -1.2248 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3207 3.1647 0.4534 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9611 3.7481 1.1862 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9544 5.0271 0.4766 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0878 5.5199 -0.7807 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9155 4.3378 -1.8115 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 4.0403 -1.6457 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4607 2.5764 -1.2528 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0230 3.1354 1.2992 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2461 3.7663 1.4725 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2834 3.0255 -1.5392 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1922 5.7003 -0.7059 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2511 5.1929 -2.1018 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5934 7.2832 -0.8843 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9968 6.4256 -0.2234 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4156 5.9688 -1.8768 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7696 6.1406 1.2306 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4084 6.8086 1.4030 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1442 5.1497 1.9628 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3467 3.1185 -2.4024 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2591 2.0136 1.2470 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0259 2.0984 1.2142 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1790 0.6930 -1.2297 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0763 0.3517 -0.1358 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6149 -1.0056 2.3169 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0085 0.6536 2.1086 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8008 0.3138 2.2645 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 3 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 14 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 18 20 1 6 18 21 1 0 21 22 1 0 21 23 1 0 23 24 1 0 23 25 1 0 25 26 1 0 25 27 1 0 27 28 1 0 27 29 1 0 29 30 1 0 29 31 1 0 31 32 1 0 31 33 1 1 31 34 1 0 34 35 1 0 35 36 1 0 36 37 1 0 37 38 1 0 38 39 1 0 39 40 2 0 40 41 1 0 41 42 1 0 42 43 1 0 43 44 1 6 43 45 1 0 43 46 1 0 46 47 1 0 47 48 1 6 47 49 1 0 49 50 1 0 50 51 1 0 50 52 1 0 52 53 1 0 10 54 1 6 54 6 1 0 51 10 1 0 52 12 1 0 47 41 1 0 1 55 1 0 1 56 1 0 1 57 1 0 2 58 1 0 2 59 1 0 3 60 1 1 4 61 1 0 5 62 1 0 5 63 1 0 6 64 1 1 7 65 1 0 7 66 1 0 8 67 1 0 8 68 1 0 9 69 1 0 9 70 1 0 11 71 1 0 11 72 1 0 12 73 1 6 16 74 1 0 17 75 1 0 19 76 1 0 19 77 1 0 19 78 1 0 20 79 1 0 21 80 1 1 22 81 1 0 23 82 1 6 24 83 1 0 24 84 1 0 24 85 1 0 25 86 1 1 26 87 1 0 27 88 1 1 28 89 1 0 29 90 1 6 30 91 1 0 32 92 1 0 32 93 1 0 32 94 1 0 33 95 1 0 34 96 1 0 34 97 1 0 35 98 1 0 35 99 1 0 36100 1 0 36101 1 0 37102 1 0 37103 1 0 38104 1 0 38105 1 0 39106 1 0 40107 1 0 41108 1 6 42109 1 0 42110 1 0 44111 1 0 44112 1 0 44113 1 0 45114 1 0 45115 1 0 45116 1 0 48117 1 0 49118 1 0 49119 1 0 50120 1 6 52121 1 6 53122 1 0 53123 1 0 53124 1 0 M END 3D SDF for NP0023386 (NK154183A)Mrv1652307042108183D 124127 0 0 0 0 999 V2000 9.9484 -1.1051 0.4430 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5151 -0.7669 0.0329 C 0 0 2 0 0 0 0 0 0 0 0 0 8.1277 -1.5585 -1.1931 C 0 0 2 0 0 0 0 0 0 0 0 0 9.0136 -1.2281 -2.2429 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7485 -1.2275 -1.6743 C 0 0 1 0 0 0 0 0 0 0 0 0 5.7648 -1.5422 -0.5674 C 0 0 2 0 0 0 0 0 0 0 0 0 5.8564 -3.0122 -0.2208 C 0 0 2 0 0 0 0 0 0 0 0 0 4.6811 -3.4112 0.6299 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9838 -2.1588 1.0811 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4903 -1.3502 -0.1240 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2874 -1.9776 -0.7377 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9821 -1.6438 -0.1151 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6526 -2.4205 1.0068 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5109 -3.7796 1.1088 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2116 -4.3245 2.0493 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3224 -4.6366 0.2871 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5735 -4.3346 -0.0234 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4663 -3.6378 0.9509 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9478 -3.8331 2.3903 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5587 -2.2881 0.7671 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8390 -4.2767 0.9615 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.6321 -5.6390 0.6486 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8412 -3.6741 0.0569 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.3396 -3.3061 -1.2903 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6839 -2.6424 0.7481 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.9778 -1.8564 1.6598 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4864 -1.7419 -0.1125 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.2632 -2.4366 -1.0618 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7622 -0.5779 -0.7140 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.2103 -0.2962 -2.0262 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9925 0.7263 0.0546 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.3668 1.2476 -0.3133 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8973 0.5899 1.4109 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9471 1.7184 -0.4004 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.4630 3.1168 -0.2683 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.3825 4.0816 0.2373 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.4005 4.4365 -0.8246 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1691 3.5962 -0.8796 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4819 3.4180 0.4060 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1725 3.6028 0.4916 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7146 3.5911 -0.7153 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0117 5.0364 -1.0419 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2129 5.2887 -0.1679 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1044 6.2836 -0.8801 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8380 5.8858 1.1687 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8872 4.1048 -0.0286 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0854 3.0567 -0.4226 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6340 2.5641 -1.6293 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1182 1.9321 0.5618 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1819 0.5650 -0.1136 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3305 -0.0592 0.3029 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9424 -0.1921 0.3079 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8420 -0.0536 1.8281 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4955 -1.3417 -1.1119 O 0 0 0 0 0 0 0 0 0 0 0 0 10.4955 -0.1659 0.6819 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4756 -1.6341 -0.3947 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9735 -1.7382 1.3425 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4823 0.3079 -0.2145 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8917 -1.0084 0.9050 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2729 -2.6266 -0.9778 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0905 -1.9746 -2.8905 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6973 -0.1207 -1.8530 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4445 -1.7874 -2.5620 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9710 -0.8706 0.2697 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8104 -3.2698 0.2868 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8314 -3.5799 -1.1697 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9661 -4.0703 0.1293 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0517 -3.9277 1.5322 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1092 -2.3611 1.7257 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6696 -1.5181 1.6977 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2398 -1.6775 -1.8235 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4194 -3.0762 -0.7500 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1921 -1.7705 -0.8996 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0924 -5.5631 -0.0906 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9727 -4.5893 -0.9920 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3792 -2.9713 2.7509 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4589 -4.8039 2.4363 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8192 -3.9084 3.1096 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9008 -1.8346 0.2401 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2632 -4.2807 1.9863 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3457 -5.9667 0.0449 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5715 -4.5289 -0.1571 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4285 -2.7267 -1.3555 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1180 -2.8015 -1.8941 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1572 -4.2573 -1.8807 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4278 -3.1893 1.4105 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7873 -2.3249 2.5091 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2750 -1.2842 0.5650 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3406 -1.8799 -1.8591 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6597 -0.7297 -0.7076 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5172 0.6125 -2.1529 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2916 2.1058 -0.9959 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0019 0.4512 -0.7644 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9006 1.5596 0.6126 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4210 1.3151 1.8337 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0591 1.6273 0.2603 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6492 1.5585 -1.4568 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8149 3.5205 -1.2248 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3207 3.1647 0.4534 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9611 3.7481 1.1862 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9544 5.0271 0.4766 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0878 5.5199 -0.7807 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9155 4.3378 -1.8115 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 4.0403 -1.6457 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4607 2.5764 -1.2528 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0230 3.1354 1.2992 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2461 3.7663 1.4725 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2834 3.0255 -1.5392 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1922 5.7003 -0.7059 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2511 5.1929 -2.1018 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5934 7.2832 -0.8843 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9968 6.4256 -0.2234 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4156 5.9688 -1.8768 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7696 6.1406 1.2306 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4084 6.8086 1.4030 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1442 5.1497 1.9628 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3467 3.1185 -2.4024 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2591 2.0136 1.2470 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0259 2.0984 1.2142 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1790 0.6930 -1.2297 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0763 0.3517 -0.1358 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6149 -1.0056 2.3169 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0085 0.6536 2.1086 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8008 0.3138 2.2645 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 6 0 0 0 18 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 1 0 0 0 31 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 2 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 1 6 0 0 0 43 45 1 0 0 0 0 43 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 6 0 0 0 47 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 50 52 1 0 0 0 0 52 53 1 0 0 0 0 10 54 1 6 0 0 0 54 6 1 0 0 0 0 51 10 1 0 0 0 0 52 12 1 0 0 0 0 47 41 1 0 0 0 0 1 55 1 0 0 0 0 1 56 1 0 0 0 0 1 57 1 0 0 0 0 2 58 1 0 0 0 0 2 59 1 0 0 0 0 3 60 1 1 0 0 0 4 61 1 0 0 0 0 5 62 1 0 0 0 0 5 63 1 0 0 0 0 6 64 1 1 0 0 0 7 65 1 0 0 0 0 7 66 1 0 0 0 0 8 67 1 0 0 0 0 8 68 1 0 0 0 0 9 69 1 0 0 0 0 9 70 1 0 0 0 0 11 71 1 0 0 0 0 11 72 1 0 0 0 0 12 73 1 6 0 0 0 16 74 1 0 0 0 0 17 75 1 0 0 0 0 19 76 1 0 0 0 0 19 77 1 0 0 0 0 19 78 1 0 0 0 0 20 79 1 0 0 0 0 21 80 1 1 0 0 0 22 81 1 0 0 0 0 23 82 1 6 0 0 0 24 83 1 0 0 0 0 24 84 1 0 0 0 0 24 85 1 0 0 0 0 25 86 1 1 0 0 0 26 87 1 0 0 0 0 27 88 1 1 0 0 0 28 89 1 0 0 0 0 29 90 1 6 0 0 0 30 91 1 0 0 0 0 32 92 1 0 0 0 0 32 93 1 0 0 0 0 32 94 1 0 0 0 0 33 95 1 0 0 0 0 34 96 1 0 0 0 0 34 97 1 0 0 0 0 35 98 1 0 0 0 0 35 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 38104 1 0 0 0 0 38105 1 0 0 0 0 39106 1 0 0 0 0 40107 1 0 0 0 0 41108 1 6 0 0 0 42109 1 0 0 0 0 42110 1 0 0 0 0 44111 1 0 0 0 0 44112 1 0 0 0 0 44113 1 0 0 0 0 45114 1 0 0 0 0 45115 1 0 0 0 0 45116 1 0 0 0 0 48117 1 0 0 0 0 49118 1 0 0 0 0 49119 1 0 0 0 0 50120 1 6 0 0 0 52121 1 6 0 0 0 53122 1 0 0 0 0 53123 1 0 0 0 0 53124 1 0 0 0 0 M END > <DATABASE_ID> NP0023386 > <DATABASE_NAME> NP-MRD > <SMILES> [H]O[C@@]([H])(C([H])([H])C([H])([H])[H])C([H])([H])[C@@]1([H])O[C@]2(O[C@]3([H])C([H])([H])[C@]4(O[H])OC(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[C@]4([H])\C([H])=C([H])/C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[C@@](O[H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@](O[H])(\C([H])=C([H])/C(=O)O[C@]([H])(C2([H])[H])[C@@]3([H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C1([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C41H70O13/c1-8-28(42)21-29-16-14-19-40(52-29)23-30-25(2)31(53-40)24-41(50)27(22-37(4,5)54-41)15-12-10-9-11-13-18-38(6,48)36(47)34(45)33(44)26(3)35(46)39(7,49)20-17-32(43)51-30/h12,15,17,20,25-31,33-36,42,44-50H,8-11,13-14,16,18-19,21-24H2,1-7H3/b15-12-,20-17-/t25-,26-,27+,28+,29+,30-,31-,33-,34+,35-,36-,38+,39-,40+,41+/m1/s1 > <INCHI_KEY> ZACXIZMUUXGJHL-RQDOHCPJSA-N > <FORMULA> C41H70O13 > <MOLECULAR_WEIGHT> 770.998 > <EXACT_MASS> 770.481642314 > <JCHEM_ACCEPTOR_COUNT> 12 > <JCHEM_ATOM_COUNT> 124 > <JCHEM_AVERAGE_POLARIZABILITY> 85.30326907215374 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 8 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (1'R,2S,3'S,6S,7'R,8'Z,15'S,16'R,17'S,18'R,19'R,20'R,21'R,22'Z,26'R,30'S)-3',15',16',17',18',20',21'-heptahydroxy-6-[(2S)-2-hydroxybutyl]-5',5',15',19',21',30'-hexamethyl-4',25',29'-trioxaspiro[oxane-2,28'-tricyclo[24.3.1.0^{3,7}]triacontane]-8',22'-dien-24'-one > <ALOGPS_LOGP> 2.24 > <JCHEM_LOGP> 3.5197233813333364 > <ALOGPS_LOGS> -4.32 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 4 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 12.648111791731605 > <JCHEM_PKA_STRONGEST_ACIDIC> 11.640091953661976 > <JCHEM_PKA_STRONGEST_BASIC> -2.71718186239773 > <JCHEM_POLAR_SURFACE_AREA> 215.82999999999996 > <JCHEM_REFRACTIVITY> 202.35850000000005 > <JCHEM_ROTATABLE_BOND_COUNT> 3 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 3.71e-02 g/l > <JCHEM_TRADITIONAL_IUPAC> (1'R,2S,3'S,6S,7'R,8'Z,15'S,16'R,17'S,18'R,19'R,20'R,21'R,22'Z,26'R,30'S)-3',15',16',17',18',20',21'-heptahydroxy-6-[(2S)-2-hydroxybutyl]-5',5',15',19',21',30'-hexamethyl-4',25',29'-trioxaspiro[oxane-2,28'-tricyclo[24.3.1.0^{3,7}]triacontane]-8',22'-dien-24'-one > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0023386 (NK154183A)RDKit 3D 124127 0 0 0 0 0 0 0 0999 V2000 9.9484 -1.1051 0.4430 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5151 -0.7669 0.0329 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1277 -1.5585 -1.1931 C 0 0 2 0 0 0 0 0 0 0 0 0 9.0136 -1.2281 -2.2429 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7485 -1.2275 -1.6743 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7648 -1.5422 -0.5674 C 0 0 2 0 0 0 0 0 0 0 0 0 5.8564 -3.0122 -0.2208 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6811 -3.4112 0.6299 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9838 -2.1588 1.0811 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4903 -1.3502 -0.1240 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2874 -1.9776 -0.7377 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9821 -1.6438 -0.1151 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6526 -2.4205 1.0068 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5109 -3.7796 1.1088 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2116 -4.3245 2.0493 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3224 -4.6366 0.2871 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5735 -4.3346 -0.0234 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4663 -3.6378 0.9509 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9478 -3.8331 2.3903 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5587 -2.2881 0.7671 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8390 -4.2767 0.9615 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.6321 -5.6390 0.6486 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8412 -3.6741 0.0569 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.3396 -3.3061 -1.2903 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6839 -2.6424 0.7481 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.9778 -1.8564 1.6598 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4864 -1.7419 -0.1125 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.2632 -2.4366 -1.0618 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7622 -0.5779 -0.7140 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.2103 -0.2962 -2.0262 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9925 0.7263 0.0546 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.3668 1.2476 -0.3133 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8973 0.5899 1.4109 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9471 1.7184 -0.4004 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4630 3.1168 -0.2683 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3825 4.0816 0.2373 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4005 4.4365 -0.8246 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1691 3.5962 -0.8796 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4819 3.4180 0.4060 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1725 3.6028 0.4916 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7146 3.5911 -0.7153 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0117 5.0364 -1.0419 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2129 5.2887 -0.1679 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1044 6.2836 -0.8801 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8380 5.8858 1.1687 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8872 4.1048 -0.0286 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0854 3.0567 -0.4226 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6340 2.5641 -1.6293 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1182 1.9321 0.5618 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1819 0.5650 -0.1136 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3305 -0.0592 0.3029 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9424 -0.1921 0.3079 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8420 -0.0536 1.8281 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4955 -1.3417 -1.1119 O 0 0 0 0 0 0 0 0 0 0 0 0 10.4955 -0.1659 0.6819 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4756 -1.6341 -0.3947 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9735 -1.7382 1.3425 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4823 0.3079 -0.2145 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8917 -1.0084 0.9050 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2729 -2.6266 -0.9778 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0905 -1.9746 -2.8905 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6973 -0.1207 -1.8530 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4445 -1.7874 -2.5620 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9710 -0.8706 0.2697 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8104 -3.2698 0.2868 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8314 -3.5799 -1.1697 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9661 -4.0703 0.1293 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0517 -3.9277 1.5322 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1092 -2.3611 1.7257 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6696 -1.5181 1.6977 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2398 -1.6775 -1.8235 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4194 -3.0762 -0.7500 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1921 -1.7705 -0.8996 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0924 -5.5631 -0.0906 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9727 -4.5893 -0.9920 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3792 -2.9713 2.7509 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4589 -4.8039 2.4363 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8192 -3.9084 3.1096 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9008 -1.8346 0.2401 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2632 -4.2807 1.9863 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3457 -5.9667 0.0449 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5715 -4.5289 -0.1571 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4285 -2.7267 -1.3555 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1180 -2.8015 -1.8941 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1572 -4.2573 -1.8807 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4278 -3.1893 1.4105 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7873 -2.3249 2.5091 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2750 -1.2842 0.5650 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3406 -1.8799 -1.8591 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6597 -0.7297 -0.7076 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5172 0.6125 -2.1529 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2916 2.1058 -0.9959 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0019 0.4512 -0.7644 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9006 1.5596 0.6126 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4210 1.3151 1.8337 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0591 1.6273 0.2603 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6492 1.5585 -1.4568 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8149 3.5205 -1.2248 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3207 3.1647 0.4534 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9611 3.7481 1.1862 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9544 5.0271 0.4766 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0878 5.5199 -0.7807 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9155 4.3378 -1.8115 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 4.0403 -1.6457 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4607 2.5764 -1.2528 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0230 3.1354 1.2992 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2461 3.7663 1.4725 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2834 3.0255 -1.5392 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1922 5.7003 -0.7059 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2511 5.1929 -2.1018 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5934 7.2832 -0.8843 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9968 6.4256 -0.2234 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4156 5.9688 -1.8768 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7696 6.1406 1.2306 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4084 6.8086 1.4030 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1442 5.1497 1.9628 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3467 3.1185 -2.4024 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2591 2.0136 1.2470 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0259 2.0984 1.2142 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1790 0.6930 -1.2297 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0763 0.3517 -0.1358 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6149 -1.0056 2.3169 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0085 0.6536 2.1086 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8008 0.3138 2.2645 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 3 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 14 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 18 20 1 6 18 21 1 0 21 22 1 0 21 23 1 0 23 24 1 0 23 25 1 0 25 26 1 0 25 27 1 0 27 28 1 0 27 29 1 0 29 30 1 0 29 31 1 0 31 32 1 0 31 33 1 1 31 34 1 0 34 35 1 0 35 36 1 0 36 37 1 0 37 38 1 0 38 39 1 0 39 40 2 0 40 41 1 0 41 42 1 0 42 43 1 0 43 44 1 6 43 45 1 0 43 46 1 0 46 47 1 0 47 48 1 6 47 49 1 0 49 50 1 0 50 51 1 0 50 52 1 0 52 53 1 0 10 54 1 6 54 6 1 0 51 10 1 0 52 12 1 0 47 41 1 0 1 55 1 0 1 56 1 0 1 57 1 0 2 58 1 0 2 59 1 0 3 60 1 1 4 61 1 0 5 62 1 0 5 63 1 0 6 64 1 1 7 65 1 0 7 66 1 0 8 67 1 0 8 68 1 0 9 69 1 0 9 70 1 0 11 71 1 0 11 72 1 0 12 73 1 6 16 74 1 0 17 75 1 0 19 76 1 0 19 77 1 0 19 78 1 0 20 79 1 0 21 80 1 1 22 81 1 0 23 82 1 6 24 83 1 0 24 84 1 0 24 85 1 0 25 86 1 1 26 87 1 0 27 88 1 1 28 89 1 0 29 90 1 6 30 91 1 0 32 92 1 0 32 93 1 0 32 94 1 0 33 95 1 0 34 96 1 0 34 97 1 0 35 98 1 0 35 99 1 0 36100 1 0 36101 1 0 37102 1 0 37103 1 0 38104 1 0 38105 1 0 39106 1 0 40107 1 0 41108 1 6 42109 1 0 42110 1 0 44111 1 0 44112 1 0 44113 1 0 45114 1 0 45115 1 0 45116 1 0 48117 1 0 49118 1 0 49119 1 0 50120 1 6 52121 1 6 53122 1 0 53123 1 0 53124 1 0 M END PDB for NP0023386 (NK154183A)HEADER PROTEIN 04-JUL-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 04-JUL-21 0 HETATM 1 C UNK 0 9.948 -1.105 0.443 0.00 0.00 C+0 HETATM 2 C UNK 0 8.515 -0.767 0.033 0.00 0.00 C+0 HETATM 3 C UNK 0 8.128 -1.559 -1.193 0.00 0.00 C+0 HETATM 4 O UNK 0 9.014 -1.228 -2.243 0.00 0.00 O+0 HETATM 5 C UNK 0 6.749 -1.228 -1.674 0.00 0.00 C+0 HETATM 6 C UNK 0 5.765 -1.542 -0.567 0.00 0.00 C+0 HETATM 7 C UNK 0 5.856 -3.012 -0.221 0.00 0.00 C+0 HETATM 8 C UNK 0 4.681 -3.411 0.630 0.00 0.00 C+0 HETATM 9 C UNK 0 3.984 -2.159 1.081 0.00 0.00 C+0 HETATM 10 C UNK 0 3.490 -1.350 -0.124 0.00 0.00 C+0 HETATM 11 C UNK 0 2.287 -1.978 -0.738 0.00 0.00 C+0 HETATM 12 C UNK 0 0.982 -1.644 -0.115 0.00 0.00 C+0 HETATM 13 O UNK 0 0.653 -2.421 1.007 0.00 0.00 O+0 HETATM 14 C UNK 0 0.511 -3.780 1.109 0.00 0.00 C+0 HETATM 15 O UNK 0 1.212 -4.324 2.049 0.00 0.00 O+0 HETATM 16 C UNK 0 -0.322 -4.637 0.287 0.00 0.00 C+0 HETATM 17 C UNK 0 -1.573 -4.335 -0.023 0.00 0.00 C+0 HETATM 18 C UNK 0 -2.466 -3.638 0.951 0.00 0.00 C+0 HETATM 19 C UNK 0 -1.948 -3.833 2.390 0.00 0.00 C+0 HETATM 20 O UNK 0 -2.559 -2.288 0.767 0.00 0.00 O+0 HETATM 21 C UNK 0 -3.839 -4.277 0.962 0.00 0.00 C+0 HETATM 22 O UNK 0 -3.632 -5.639 0.649 0.00 0.00 O+0 HETATM 23 C UNK 0 -4.841 -3.674 0.057 0.00 0.00 C+0 HETATM 24 C UNK 0 -4.340 -3.306 -1.290 0.00 0.00 C+0 HETATM 25 C UNK 0 -5.684 -2.642 0.748 0.00 0.00 C+0 HETATM 26 O UNK 0 -4.978 -1.856 1.660 0.00 0.00 O+0 HETATM 27 C UNK 0 -6.486 -1.742 -0.113 0.00 0.00 C+0 HETATM 28 O UNK 0 -7.263 -2.437 -1.062 0.00 0.00 O+0 HETATM 29 C UNK 0 -5.762 -0.578 -0.714 0.00 0.00 C+0 HETATM 30 O UNK 0 -6.210 -0.296 -2.026 0.00 0.00 O+0 HETATM 31 C UNK 0 -5.992 0.726 0.055 0.00 0.00 C+0 HETATM 32 C UNK 0 -7.367 1.248 -0.313 0.00 0.00 C+0 HETATM 33 O UNK 0 -5.897 0.590 1.411 0.00 0.00 O+0 HETATM 34 C UNK 0 -4.947 1.718 -0.400 0.00 0.00 C+0 HETATM 35 C UNK 0 -5.463 3.117 -0.268 0.00 0.00 C+0 HETATM 36 C UNK 0 -4.383 4.082 0.237 0.00 0.00 C+0 HETATM 37 C UNK 0 -3.401 4.436 -0.825 0.00 0.00 C+0 HETATM 38 C UNK 0 -2.169 3.596 -0.880 0.00 0.00 C+0 HETATM 39 C UNK 0 -1.482 3.418 0.406 0.00 0.00 C+0 HETATM 40 C UNK 0 -0.173 3.603 0.492 0.00 0.00 C+0 HETATM 41 C UNK 0 0.715 3.591 -0.715 0.00 0.00 C+0 HETATM 42 C UNK 0 1.012 5.036 -1.042 0.00 0.00 C+0 HETATM 43 C UNK 0 2.213 5.289 -0.168 0.00 0.00 C+0 HETATM 44 C UNK 0 3.104 6.284 -0.880 0.00 0.00 C+0 HETATM 45 C UNK 0 1.838 5.886 1.169 0.00 0.00 C+0 HETATM 46 O UNK 0 2.887 4.105 -0.029 0.00 0.00 O+0 HETATM 47 C UNK 0 2.085 3.057 -0.423 0.00 0.00 C+0 HETATM 48 O UNK 0 2.634 2.564 -1.629 0.00 0.00 O+0 HETATM 49 C UNK 0 2.118 1.932 0.562 0.00 0.00 C+0 HETATM 50 C UNK 0 2.182 0.565 -0.114 0.00 0.00 C+0 HETATM 51 O UNK 0 3.330 -0.059 0.303 0.00 0.00 O+0 HETATM 52 C UNK 0 0.942 -0.192 0.308 0.00 0.00 C+0 HETATM 53 C UNK 0 0.842 -0.054 1.828 0.00 0.00 C+0 HETATM 54 O UNK 0 4.495 -1.342 -1.112 0.00 0.00 O+0 HETATM 55 H UNK 0 10.495 -0.166 0.682 0.00 0.00 H+0 HETATM 56 H UNK 0 10.476 -1.634 -0.395 0.00 0.00 H+0 HETATM 57 H UNK 0 9.973 -1.738 1.343 0.00 0.00 H+0 HETATM 58 H UNK 0 8.482 0.308 -0.215 0.00 0.00 H+0 HETATM 59 H UNK 0 7.892 -1.008 0.905 0.00 0.00 H+0 HETATM 60 H UNK 0 8.273 -2.627 -0.978 0.00 0.00 H+0 HETATM 61 H UNK 0 9.091 -1.975 -2.890 0.00 0.00 H+0 HETATM 62 H UNK 0 6.697 -0.121 -1.853 0.00 0.00 H+0 HETATM 63 H UNK 0 6.444 -1.787 -2.562 0.00 0.00 H+0 HETATM 64 H UNK 0 5.971 -0.871 0.270 0.00 0.00 H+0 HETATM 65 H UNK 0 6.810 -3.270 0.287 0.00 0.00 H+0 HETATM 66 H UNK 0 5.831 -3.580 -1.170 0.00 0.00 H+0 HETATM 67 H UNK 0 3.966 -4.070 0.129 0.00 0.00 H+0 HETATM 68 H UNK 0 5.052 -3.928 1.532 0.00 0.00 H+0 HETATM 69 H UNK 0 3.109 -2.361 1.726 0.00 0.00 H+0 HETATM 70 H UNK 0 4.670 -1.518 1.698 0.00 0.00 H+0 HETATM 71 H UNK 0 2.240 -1.678 -1.823 0.00 0.00 H+0 HETATM 72 H UNK 0 2.419 -3.076 -0.750 0.00 0.00 H+0 HETATM 73 H UNK 0 0.192 -1.771 -0.900 0.00 0.00 H+0 HETATM 74 H UNK 0 0.092 -5.563 -0.091 0.00 0.00 H+0 HETATM 75 H UNK 0 -1.973 -4.589 -0.992 0.00 0.00 H+0 HETATM 76 H UNK 0 -1.379 -2.971 2.751 0.00 0.00 H+0 HETATM 77 H UNK 0 -1.459 -4.804 2.436 0.00 0.00 H+0 HETATM 78 H UNK 0 -2.819 -3.908 3.110 0.00 0.00 H+0 HETATM 79 H UNK 0 -1.901 -1.835 0.240 0.00 0.00 H+0 HETATM 80 H UNK 0 -4.263 -4.281 1.986 0.00 0.00 H+0 HETATM 81 H UNK 0 -4.346 -5.967 0.045 0.00 0.00 H+0 HETATM 82 H UNK 0 -5.572 -4.529 -0.157 0.00 0.00 H+0 HETATM 83 H UNK 0 -3.429 -2.727 -1.355 0.00 0.00 H+0 HETATM 84 H UNK 0 -5.118 -2.801 -1.894 0.00 0.00 H+0 HETATM 85 H UNK 0 -4.157 -4.257 -1.881 0.00 0.00 H+0 HETATM 86 H UNK 0 -6.428 -3.189 1.411 0.00 0.00 H+0 HETATM 87 H UNK 0 -4.787 -2.325 2.509 0.00 0.00 H+0 HETATM 88 H UNK 0 -7.275 -1.284 0.565 0.00 0.00 H+0 HETATM 89 H UNK 0 -7.341 -1.880 -1.859 0.00 0.00 H+0 HETATM 90 H UNK 0 -4.660 -0.730 -0.708 0.00 0.00 H+0 HETATM 91 H UNK 0 -6.517 0.613 -2.153 0.00 0.00 H+0 HETATM 92 H UNK 0 -7.292 2.106 -0.996 0.00 0.00 H+0 HETATM 93 H UNK 0 -8.002 0.451 -0.764 0.00 0.00 H+0 HETATM 94 H UNK 0 -7.901 1.560 0.613 0.00 0.00 H+0 HETATM 95 H UNK 0 -6.421 1.315 1.834 0.00 0.00 H+0 HETATM 96 H UNK 0 -4.059 1.627 0.260 0.00 0.00 H+0 HETATM 97 H UNK 0 -4.649 1.559 -1.457 0.00 0.00 H+0 HETATM 98 H UNK 0 -5.815 3.521 -1.225 0.00 0.00 H+0 HETATM 99 H UNK 0 -6.321 3.165 0.453 0.00 0.00 H+0 HETATM 100 H UNK 0 -3.961 3.748 1.186 0.00 0.00 H+0 HETATM 101 H UNK 0 -4.954 5.027 0.477 0.00 0.00 H+0 HETATM 102 H UNK 0 -3.088 5.520 -0.781 0.00 0.00 H+0 HETATM 103 H UNK 0 -3.916 4.338 -1.812 0.00 0.00 H+0 HETATM 104 H UNK 0 -1.500 4.040 -1.646 0.00 0.00 H+0 HETATM 105 H UNK 0 -2.461 2.576 -1.253 0.00 0.00 H+0 HETATM 106 H UNK 0 -2.023 3.135 1.299 0.00 0.00 H+0 HETATM 107 H UNK 0 0.246 3.766 1.472 0.00 0.00 H+0 HETATM 108 H UNK 0 0.283 3.026 -1.539 0.00 0.00 H+0 HETATM 109 H UNK 0 0.192 5.700 -0.706 0.00 0.00 H+0 HETATM 110 H UNK 0 1.251 5.193 -2.102 0.00 0.00 H+0 HETATM 111 H UNK 0 2.593 7.283 -0.884 0.00 0.00 H+0 HETATM 112 H UNK 0 3.997 6.426 -0.223 0.00 0.00 H+0 HETATM 113 H UNK 0 3.416 5.969 -1.877 0.00 0.00 H+0 HETATM 114 H UNK 0 0.770 6.141 1.231 0.00 0.00 H+0 HETATM 115 H UNK 0 2.408 6.809 1.403 0.00 0.00 H+0 HETATM 116 H UNK 0 2.144 5.150 1.963 0.00 0.00 H+0 HETATM 117 H UNK 0 2.347 3.119 -2.402 0.00 0.00 H+0 HETATM 118 H UNK 0 1.259 2.014 1.247 0.00 0.00 H+0 HETATM 119 H UNK 0 3.026 2.098 1.214 0.00 0.00 H+0 HETATM 120 H UNK 0 2.179 0.693 -1.230 0.00 0.00 H+0 HETATM 121 H UNK 0 0.076 0.352 -0.136 0.00 0.00 H+0 HETATM 122 H UNK 0 0.615 -1.006 2.317 0.00 0.00 H+0 HETATM 123 H UNK 0 0.009 0.654 2.109 0.00 0.00 H+0 HETATM 124 H UNK 0 1.801 0.314 2.264 0.00 0.00 H+0 CONECT 1 2 55 56 57 CONECT 2 1 3 58 59 CONECT 3 2 4 5 60 CONECT 4 3 61 CONECT 5 3 6 62 63 CONECT 6 5 7 54 64 CONECT 7 6 8 65 66 CONECT 8 7 9 67 68 CONECT 9 8 10 69 70 CONECT 10 9 11 54 51 CONECT 11 10 12 71 72 CONECT 12 11 13 52 73 CONECT 13 12 14 CONECT 14 13 15 16 CONECT 15 14 CONECT 16 14 17 74 CONECT 17 16 18 75 CONECT 18 17 19 20 21 CONECT 19 18 76 77 78 CONECT 20 18 79 CONECT 21 18 22 23 80 CONECT 22 21 81 CONECT 23 21 24 25 82 CONECT 24 23 83 84 85 CONECT 25 23 26 27 86 CONECT 26 25 87 CONECT 27 25 28 29 88 CONECT 28 27 89 CONECT 29 27 30 31 90 CONECT 30 29 91 CONECT 31 29 32 33 34 CONECT 32 31 92 93 94 CONECT 33 31 95 CONECT 34 31 35 96 97 CONECT 35 34 36 98 99 CONECT 36 35 37 100 101 CONECT 37 36 38 102 103 CONECT 38 37 39 104 105 CONECT 39 38 40 106 CONECT 40 39 41 107 CONECT 41 40 42 47 108 CONECT 42 41 43 109 110 CONECT 43 42 44 45 46 CONECT 44 43 111 112 113 CONECT 45 43 114 115 116 CONECT 46 43 47 CONECT 47 46 48 49 41 CONECT 48 47 117 CONECT 49 47 50 118 119 CONECT 50 49 51 52 120 CONECT 51 50 10 CONECT 52 50 53 12 121 CONECT 53 52 122 123 124 CONECT 54 10 6 CONECT 55 1 CONECT 56 1 CONECT 57 1 CONECT 58 2 CONECT 59 2 CONECT 60 3 CONECT 61 4 CONECT 62 5 CONECT 63 5 CONECT 64 6 CONECT 65 7 CONECT 66 7 CONECT 67 8 CONECT 68 8 CONECT 69 9 CONECT 70 9 CONECT 71 11 CONECT 72 11 CONECT 73 12 CONECT 74 16 CONECT 75 17 CONECT 76 19 CONECT 77 19 CONECT 78 19 CONECT 79 20 CONECT 80 21 CONECT 81 22 CONECT 82 23 CONECT 83 24 CONECT 84 24 CONECT 85 24 CONECT 86 25 CONECT 87 26 CONECT 88 27 CONECT 89 28 CONECT 90 29 CONECT 91 30 CONECT 92 32 CONECT 93 32 CONECT 94 32 CONECT 95 33 CONECT 96 34 CONECT 97 34 CONECT 98 35 CONECT 99 35 CONECT 100 36 CONECT 101 36 CONECT 102 37 CONECT 103 37 CONECT 104 38 CONECT 105 38 CONECT 106 39 CONECT 107 40 CONECT 108 41 CONECT 109 42 CONECT 110 42 CONECT 111 44 CONECT 112 44 CONECT 113 44 CONECT 114 45 CONECT 115 45 CONECT 116 45 CONECT 117 48 CONECT 118 49 CONECT 119 49 CONECT 120 50 CONECT 121 52 CONECT 122 53 CONECT 123 53 CONECT 124 53 MASTER 0 0 0 0 0 0 0 0 124 0 254 0 END SMILES for NP0023386 (NK154183A)[H]O[C@@]([H])(C([H])([H])C([H])([H])[H])C([H])([H])[C@@]1([H])O[C@]2(O[C@]3([H])C([H])([H])[C@]4(O[H])OC(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[C@]4([H])\C([H])=C([H])/C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[C@@](O[H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@](O[H])(\C([H])=C([H])/C(=O)O[C@]([H])(C2([H])[H])[C@@]3([H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C1([H])[H] INCHI for NP0023386 (NK154183A)InChI=1S/C41H70O13/c1-8-28(42)21-29-16-14-19-40(52-29)23-30-25(2)31(53-40)24-41(50)27(22-37(4,5)54-41)15-12-10-9-11-13-18-38(6,48)36(47)34(45)33(44)26(3)35(46)39(7,49)20-17-32(43)51-30/h12,15,17,20,25-31,33-36,42,44-50H,8-11,13-14,16,18-19,21-24H2,1-7H3/b15-12-,20-17-/t25-,26-,27+,28+,29+,30-,31-,33-,34+,35-,36-,38+,39-,40+,41+/m1/s1 3D Structure for NP0023386 (NK154183A) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C41H70O13 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 770.9980 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 770.48164 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (1'R,2S,3'S,6S,7'R,8'Z,15'S,16'R,17'S,18'R,19'R,20'R,21'R,22'Z,26'R,30'S)-3',15',16',17',18',20',21'-heptahydroxy-6-[(2S)-2-hydroxybutyl]-5',5',15',19',21',30'-hexamethyl-4',25',29'-trioxaspiro[oxane-2,28'-tricyclo[24.3.1.0^{3,7}]triacontane]-8',22'-dien-24'-one | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (1'R,2S,3'S,6S,7'R,8'Z,15'S,16'R,17'S,18'R,19'R,20'R,21'R,22'Z,26'R,30'S)-3',15',16',17',18',20',21'-heptahydroxy-6-[(2S)-2-hydroxybutyl]-5',5',15',19',21',30'-hexamethyl-4',25',29'-trioxaspiro[oxane-2,28'-tricyclo[24.3.1.0^{3,7}]triacontane]-8',22'-dien-24'-one | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | CCC(O)CC1CCCC2(CC3OC(=O)\C=C/C(C)(O)C(O)C(C)C(O)C(O)C(O)C(C)(O)CCCCC\C=C/C4CC(C)(C)OC4(O)CC(O2)C3C)O1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C41H70O13/c1-8-28(42)21-29-16-14-19-40(52-29)23-30-25(2)31(53-40)24-41(50)27(22-37(4,5)54-41)15-12-10-9-11-13-18-38(6,48)36(47)34(45)33(44)26(3)35(46)39(7,49)20-17-32(43)51-30/h12,15,17,20,25-31,33-36,42,44-50H,8-11,13-14,16,18-19,21-24H2,1-7H3/b15-12-,20-17- | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | ZACXIZMUUXGJHL-RQDOHCPJSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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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 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NPAtlas ID | NPA014960 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | 28540434 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 102506483 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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