Showing NP-Card for ivorenoside A (NP0039831)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-06-20 22:08:59 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-06-30 00:13:22 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0039831 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | ivorenoside A | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | JEOL Database![]() | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | ivorenoside A is found in Terminalia ivorensis A. Chev. It was first documented in 2010 (Ponou, B. K., et al.). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0039831 (ivorenoside A)Mrv1652306212100093D 207218 0 0 0 0 999 V2000 -2.7644 -2.9723 -3.2908 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0861 -2.0050 -2.1344 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.5647 -1.5665 -2.2818 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9679 -2.7313 -0.7560 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6265 -3.4172 -0.4415 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5436 -4.1316 0.9421 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6965 -3.0649 2.0365 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7535 -2.7621 2.5794 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5200 -2.4610 2.3322 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5742 -1.3804 3.2806 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6411 -0.6378 3.0978 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7464 0.4926 3.9660 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9933 1.3034 3.5872 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0475 2.5480 4.2762 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8181 0.0119 5.4197 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9324 1.1120 6.3294 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4437 -0.7851 5.7364 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3379 -1.3108 7.0699 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6682 -1.9209 4.7333 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9288 -2.5131 5.0927 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1732 -4.8538 1.0204 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0067 -5.6632 2.3110 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1157 -6.7324 2.5579 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9503 -7.8355 1.4702 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4900 -6.0893 2.3197 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5477 -6.3234 3.1172 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5577 -7.2465 4.2980 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3162 -8.1637 4.3808 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2934 -9.1341 5.6511 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3944 -8.3659 6.9921 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5322 -10.0770 5.5630 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.4876 -11.2665 6.5187 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.6129 -12.1107 6.2403 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2070 -12.0923 6.3457 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2745 -13.1866 7.2727 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9027 -11.2590 6.5239 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2806 -12.1702 6.0856 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6832 -10.9266 8.0214 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4520 -10.1017 8.2429 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9926 -10.0187 5.5470 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2639 -9.1276 5.4655 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2355 -8.2747 4.1957 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0026 -7.3462 4.0678 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8241 -6.1883 5.0947 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6565 -5.1878 1.1052 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1934 -0.7315 -2.2482 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4671 0.1408 -1.1555 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7516 1.3682 -1.2867 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2395 1.1022 -1.2916 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1087 0.4782 0.0919 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0822 0.0270 -2.3566 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8155 -1.0945 -2.2843 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1487 0.5473 -3.8016 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6453 -0.4962 -4.6500 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0743 1.7562 -3.9383 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7215 2.9369 -2.9852 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6190 3.5434 -3.4705 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6539 2.3708 -1.5192 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4272 3.5090 -0.5046 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6026 4.4903 -0.5208 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9224 5.1134 -1.9093 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8176 6.1793 -2.1952 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9191 3.9900 -3.0169 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2182 4.5827 -4.4113 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1834 5.7312 -4.4170 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7229 6.3296 -3.3337 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6397 7.5394 -3.5592 C 0 0 2 0 0 0 0 0 0 0 0 0 6.0921 7.1695 -3.9819 C 0 0 2 0 0 0 0 0 0 0 0 0 6.8261 6.7184 -2.8464 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8104 8.4044 -4.6241 C 0 0 2 0 0 0 0 0 0 0 0 0 6.4963 8.4551 -6.1357 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3435 8.2995 -4.4781 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3258 9.7358 -3.9825 C 0 0 2 0 0 0 0 0 0 0 0 0 5.8500 9.5607 -2.5394 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6132 8.6206 -2.4370 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3733 9.5386 -2.5152 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9818 10.2274 -1.5796 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7920 9.5629 -3.7433 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5441 10.2738 -3.8135 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7923 9.7814 -4.9337 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3624 10.0329 -6.2328 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9830 8.7414 -6.7763 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0450 7.6680 -6.6918 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3587 11.1994 -6.2719 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5038 11.6955 -7.6039 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8432 12.2975 -5.3485 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6888 13.4578 -5.4482 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7576 11.8094 -3.8955 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6761 12.5120 -3.2611 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6032 7.9599 -1.0387 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4344 6.9880 -0.8730 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3938 5.8332 -1.9145 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5282 4.8357 -1.5296 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7159 -3.2858 -3.2896 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3826 -3.8752 -3.2323 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9589 -2.5002 -4.2607 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8704 -0.9016 -1.4665 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2373 -2.4319 -2.2725 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7280 -1.0342 -3.2259 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7551 -3.4946 -0.7195 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2046 -2.0157 0.0399 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4189 -4.1582 -1.2225 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8206 -2.6795 -0.4874 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4223 -0.7269 3.0372 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1270 1.1454 3.8314 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9970 1.5128 2.5123 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9086 0.7405 3.8011 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8267 2.3615 5.2147 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6984 -0.6252 5.5718 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7467 0.7262 7.2124 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3150 -0.1177 5.7555 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0725 -1.9560 7.1433 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0857 -2.7034 4.8819 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4504 -2.6848 4.2789 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6506 -4.1319 0.9515 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0507 -5.5188 0.1564 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0262 -4.9358 3.1256 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9788 -6.1448 2.2961 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0809 -8.2003 1.4189 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6046 -8.6949 1.6395 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1837 -7.4715 0.4640 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4982 -5.8329 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24120 1 0 24121 1 0 38138 1 0 38139 1 0 30126 1 0 30127 1 0 30128 1 0 44146 1 0 44147 1 0 44148 1 0 22117 1 0 22118 1 0 21115 1 0 21116 1 0 45149 1 0 45150 1 0 5102 1 0 5103 1 0 4100 1 0 4101 1 0 46151 1 6 1 94 1 0 1 95 1 0 1 96 1 0 3 97 1 0 3 98 1 0 3 99 1 0 33132 1 0 16110 1 0 10104 1 6 15109 1 6 17111 1 1 18112 1 0 19113 1 6 20114 1 0 12105 1 1 13106 1 0 13107 1 0 14108 1 0 35134 1 0 39140 1 0 53158 1 6 55160 1 0 55161 1 0 59166 1 0 59167 1 0 60168 1 0 60169 1 0 65176 1 0 64174 1 0 64175 1 0 93205 1 0 93206 1 0 93207 1 0 57162 1 0 57163 1 0 57164 1 0 62170 1 0 62171 1 0 62172 1 0 91203 1 0 91204 1 0 90201 1 0 90202 1 0 74188 1 0 74189 1 0 73186 1 0 73187 1 0 68178 1 6 71180 1 0 71181 1 0 71182 1 0 72183 1 0 72184 1 0 72185 1 0 69179 1 0 54159 1 0 85196 1 0 79190 1 1 84195 1 1 86197 1 6 87198 1 0 88199 1 1 89200 1 0 81191 1 6 82192 1 0 82193 1 0 83194 1 0 51157 1 1 48152 1 0 48153 1 0 50154 1 0 50155 1 0 50156 1 0 M END 3D SDF for NP0039831 (ivorenoside A)Mrv1652306212100093D 207218 0 0 0 0 999 V2000 -2.7644 -2.9723 -3.2908 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0861 -2.0050 -2.1344 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.5647 -1.5665 -2.2818 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9679 -2.7313 -0.7560 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6265 -3.4172 -0.4415 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5436 -4.1316 0.9421 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6965 -3.0649 2.0365 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7535 -2.7621 2.5794 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5200 -2.4610 2.3322 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5742 -1.3804 3.2806 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6411 -0.6378 3.0978 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7464 0.4926 3.9660 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9933 1.3034 3.5872 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0475 2.5480 4.2762 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8181 0.0119 5.4197 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9324 1.1120 6.3294 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4437 -0.7851 5.7364 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3379 -1.3108 7.0699 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6682 -1.9209 4.7333 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9288 -2.5131 5.0927 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1732 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5.4655 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2355 -8.2747 4.1957 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0026 -7.3462 4.0678 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8241 -6.1883 5.0947 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6565 -5.1878 1.1052 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1934 -0.7315 -2.2482 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4671 0.1408 -1.1555 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7516 1.3682 -1.2867 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2395 1.1022 -1.2916 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1087 0.4782 0.0919 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0822 0.0270 -2.3566 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8155 -1.0945 -2.2843 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1487 0.5473 -3.8016 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6453 -0.4962 -4.6500 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0743 1.7562 -3.9383 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7215 2.9369 -2.9852 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6190 3.5434 -3.4705 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6539 2.3708 -1.5192 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4272 3.5090 -0.5046 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6026 4.4903 -0.5208 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9224 5.1134 -1.9093 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8176 6.1793 -2.1952 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9191 3.9900 -3.0169 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2182 4.5827 -4.4113 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1834 5.7312 -4.4170 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7229 6.3296 -3.3337 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6397 7.5394 -3.5592 C 0 0 2 0 0 0 0 0 0 0 0 0 6.0921 7.1695 -3.9819 C 0 0 2 0 0 0 0 0 0 0 0 0 6.8261 6.7184 -2.8464 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8104 8.4044 -4.6241 C 0 0 2 0 0 0 0 0 0 0 0 0 6.4963 8.4551 -6.1357 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3435 8.2995 -4.4781 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3258 9.7358 -3.9825 C 0 0 2 0 0 0 0 0 0 0 0 0 5.8500 9.5607 -2.5394 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6132 8.6206 -2.4370 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3733 9.5386 -2.5152 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9818 10.2274 -1.5796 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7920 9.5629 -3.7433 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5441 10.2738 -3.8135 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7923 9.7814 -4.9337 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3624 10.0329 -6.2328 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9830 8.7414 -6.7763 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0450 7.6680 -6.6918 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3587 11.1994 -6.2719 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5038 11.6955 -7.6039 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8432 12.2975 -5.3485 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6888 13.4578 -5.4482 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7576 11.8094 -3.8955 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6761 12.5120 -3.2611 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6032 7.9599 -1.0387 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4344 6.9880 -0.8730 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3938 5.8332 -1.9145 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5282 4.8357 -1.5296 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7159 -3.2858 -3.2896 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3826 -3.8752 -3.2323 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9589 -2.5002 -4.2607 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8704 -0.9016 -1.4665 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2373 -2.4319 -2.2725 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7280 -1.0342 -3.2259 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7551 -3.4946 -0.7195 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2046 -2.0157 0.0399 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4189 -4.1582 -1.2225 H 0 0 0 0 0 0 0 0 0 0 0 0 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0 0 0 0 0 0 0 -3.6694 -6.6242 5.1894 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4269 -8.8599 3.5376 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8752 -8.9532 7.7774 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4234 -8.0707 7.3919 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0051 -7.4645 6.9168 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6359 -10.4641 4.5397 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4581 -9.5180 5.7507 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6089 -10.9513 7.5590 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4757 -12.9023 6.7970 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2301 -12.5433 5.3437 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7206 -13.9041 6.9172 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1884 -12.4572 5.0319 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2532 -11.6874 6.2130 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3153 -13.0934 6.6748 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5404 -11.8403 8.6110 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5417 -10.4229 8.4637 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2438 -10.6627 8.1870 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0599 -10.4917 4.5519 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3762 -8.4855 6.3418 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1712 -9.7365 5.4173 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2777 -8.9786 3.3592 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1599 -7.6868 4.1420 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9104 -6.5150 6.1277 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1741 -5.7419 5.0275 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5546 -5.3870 4.9507 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6372 -4.6971 1.1480 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6873 -5.8236 0.2108 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4577 -0.2252 -3.1852 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0361 2.0027 -0.4404 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1096 1.8663 -2.1875 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3646 -0.4980 0.2310 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1890 0.3298 0.2003 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2304 1.1081 0.9197 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0701 -0.4004 -2.1346 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8460 0.7797 -4.1862 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2228 -1.3216 -4.3433 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0597 2.0877 -4.9847 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1062 1.4234 -3.7586 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2836 2.7993 -3.9149 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1948 4.0089 -2.6698 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4859 4.2929 -4.2524 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6745 2.0047 -1.3149 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3601 3.1133 0.5135 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5156 4.0337 -0.6796 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4096 5.2797 0.2159 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4631 3.9346 -0.1398 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1699 5.7421 -2.3169 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0165 6.7718 -3.0924 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7012 6.8802 -1.3631 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7932 3.3649 -2.7907 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3083 4.9425 -4.8977 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6289 3.7987 -5.0583 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4194 6.1010 -5.4142 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2338 8.0090 -4.4621 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0720 6.3383 -4.6982 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5195 6.1149 -3.1652 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9752 9.3201 -6.6090 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4211 8.5303 -6.3267 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8604 7.5550 -6.6438 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7140 7.3526 -4.8866 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8485 9.1100 -5.0166 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6566 8.3649 -3.4305 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5003 10.1638 -4.5661 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1255 10.4865 -4.0113 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6840 9.1744 -1.9402 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6206 10.5499 -2.1225 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9387 10.0257 -2.9330 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5048 10.2661 -6.8770 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2860 8.8531 -7.8216 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8592 8.4495 -6.1954 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5948 7.7784 -5.8310 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3593 10.8886 -5.9497 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7042 12.6504 -7.5285 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8604 12.6371 -5.6993 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5689 13.2349 -5.0947 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6621 12.0946 -3.3474 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8565 13.4653 -3.3610 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5280 8.7263 -0.2555 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5471 7.4435 -0.8387 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5215 7.5853 -0.9031 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4759 6.5702 0.1411 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4989 5.3279 -1.4521 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6593 4.0348 -2.2632 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3691 4.3760 -0.5516 H 0 0 0 0 0 0 0 0 0 0 0 0 34 35 1 0 0 0 0 29 30 1 1 0 0 0 38 39 1 0 0 0 0 32 31 1 0 0 0 0 43 44 1 1 0 0 0 34 36 1 0 0 0 0 25 23 1 0 0 0 0 36 40 1 0 0 0 0 29 31 1 0 0 0 0 29 40 1 0 0 0 0 25 45 1 0 0 0 0 23 22 1 0 0 0 0 22 21 1 0 0 0 0 21 6 1 0 0 0 0 45 6 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 6 7 1 1 0 0 0 42 43 1 0 0 0 0 28125 1 6 0 0 0 28 43 1 0 0 0 0 40141 1 6 0 0 0 6 5 1 0 0 0 0 32 33 1 0 0 0 0 5 4 1 0 0 0 0 7 9 1 0 0 0 0 2 4 1 1 0 0 0 60 61 1 0 0 0 0 63 61 1 0 0 0 0 67 68 1 0 0 0 0 75 74 1 0 0 0 0 74 73 1 0 0 0 0 73 70 1 0 0 0 0 70 68 1 0 0 0 0 70 71 1 6 0 0 0 70 72 1 0 0 0 0 63 64 1 0 0 0 0 61 92 1 0 0 0 0 66 65 2 0 0 0 0 65 64 1 0 0 0 0 56 63 1 0 0 0 0 53 51 1 0 0 0 0 92 93 1 1 0 0 0 56 57 1 6 0 0 0 53 55 1 0 0 0 0 61 62 1 6 0 0 0 66 92 1 0 0 0 0 49 58 1 0 0 0 0 56 55 1 0 0 0 0 56 58 1 0 0 0 0 66 67 1 0 0 0 0 92 91 1 0 0 0 0 91 90 1 0 0 0 0 90 75 1 0 0 0 0 67 75 1 0 0 0 0 58 59 1 0 0 0 0 59 60 1 0 0 0 0 7 8 2 0 0 0 0 75 76 1 6 0 0 0 2 46 1 0 0 0 0 2 1 1 0 0 0 0 67177 1 6 0 0 0 2 3 1 0 0 0 0 63173 1 1 0 0 0 28 27 1 0 0 0 0 58165 1 1 0 0 0 43 23 1 0 0 0 0 53 54 1 0 0 0 0 25 26 2 0 0 0 0 76 78 1 0 0 0 0 26 27 1 0 0 0 0 76 77 2 0 0 0 0 29 28 1 0 0 0 0 32 34 1 0 0 0 0 15 16 1 0 0 0 0 17 18 1 0 0 0 0 19 20 1 0 0 0 0 10 19 1 0 0 0 0 19 17 1 0 0 0 0 17 15 1 0 0 0 0 84 85 1 0 0 0 0 86 87 1 0 0 0 0 88 89 1 0 0 0 0 79 88 1 0 0 0 0 88 86 1 0 0 0 0 86 84 1 0 0 0 0 84 81 1 0 0 0 0 81 80 1 0 0 0 0 80 79 1 0 0 0 0 15 12 1 0 0 0 0 81 82 1 0 0 0 0 12 11 1 0 0 0 0 82 83 1 0 0 0 0 49 51 1 0 0 0 0 11 10 1 0 0 0 0 36 37 1 6 0 0 0 12 13 1 0 0 0 0 23 24 1 6 0 0 0 13 14 1 0 0 0 0 49 48 1 0 0 0 0 51 52 1 0 0 0 0 52 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 36 38 1 0 0 0 0 49 50 1 1 0 0 0 68 69 1 0 0 0 0 10 9 1 0 0 0 0 79 78 1 0 0 0 0 32131 1 1 0 0 0 34133 1 6 0 0 0 31129 1 0 0 0 0 31130 1 0 0 0 0 41142 1 0 0 0 0 41143 1 0 0 0 0 42144 1 0 0 0 0 42145 1 0 0 0 0 26122 1 0 0 0 0 27123 1 0 0 0 0 27124 1 0 0 0 0 37135 1 0 0 0 0 37136 1 0 0 0 0 37137 1 0 0 0 0 24119 1 0 0 0 0 24120 1 0 0 0 0 24121 1 0 0 0 0 38138 1 0 0 0 0 38139 1 0 0 0 0 30126 1 0 0 0 0 30127 1 0 0 0 0 30128 1 0 0 0 0 44146 1 0 0 0 0 44147 1 0 0 0 0 44148 1 0 0 0 0 22117 1 0 0 0 0 22118 1 0 0 0 0 21115 1 0 0 0 0 21116 1 0 0 0 0 45149 1 0 0 0 0 45150 1 0 0 0 0 5102 1 0 0 0 0 5103 1 0 0 0 0 4100 1 0 0 0 0 4101 1 0 0 0 0 46151 1 6 0 0 0 1 94 1 0 0 0 0 1 95 1 0 0 0 0 1 96 1 0 0 0 0 3 97 1 0 0 0 0 3 98 1 0 0 0 0 3 99 1 0 0 0 0 33132 1 0 0 0 0 16110 1 0 0 0 0 10104 1 6 0 0 0 15109 1 6 0 0 0 17111 1 1 0 0 0 18112 1 0 0 0 0 19113 1 6 0 0 0 20114 1 0 0 0 0 12105 1 1 0 0 0 13106 1 0 0 0 0 13107 1 0 0 0 0 14108 1 0 0 0 0 35134 1 0 0 0 0 39140 1 0 0 0 0 53158 1 6 0 0 0 55160 1 0 0 0 0 55161 1 0 0 0 0 59166 1 0 0 0 0 59167 1 0 0 0 0 60168 1 0 0 0 0 60169 1 0 0 0 0 65176 1 0 0 0 0 64174 1 0 0 0 0 64175 1 0 0 0 0 93205 1 0 0 0 0 93206 1 0 0 0 0 93207 1 0 0 0 0 57162 1 0 0 0 0 57163 1 0 0 0 0 57164 1 0 0 0 0 62170 1 0 0 0 0 62171 1 0 0 0 0 62172 1 0 0 0 0 91203 1 0 0 0 0 91204 1 0 0 0 0 90201 1 0 0 0 0 90202 1 0 0 0 0 74188 1 0 0 0 0 74189 1 0 0 0 0 73186 1 0 0 0 0 73187 1 0 0 0 0 68178 1 6 0 0 0 71180 1 0 0 0 0 71181 1 0 0 0 0 71182 1 0 0 0 0 72183 1 0 0 0 0 72184 1 0 0 0 0 72185 1 0 0 0 0 69179 1 0 0 0 0 54159 1 0 0 0 0 85196 1 0 0 0 0 79190 1 1 0 0 0 84195 1 1 0 0 0 86197 1 6 0 0 0 87198 1 0 0 0 0 88199 1 1 0 0 0 89200 1 0 0 0 0 81191 1 6 0 0 0 82192 1 0 0 0 0 82193 1 0 0 0 0 83194 1 0 0 0 0 51157 1 1 0 0 0 48152 1 0 0 0 0 48153 1 0 0 0 0 50154 1 0 0 0 0 50155 1 0 0 0 0 50156 1 0 0 0 0 M END > <DATABASE_ID> NP0039831 > <DATABASE_NAME> NP-MRD > <SMILES> [H]OC([H])([H])[C@@]1([H])O[C@@]([H])(OC(=O)[C@]2(C([H])([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])[C@@]3([H])OC([H])([H])[C@@]4(C([H])([H])[H])[C@@]([H])(O3)[C@]([H])(O[H])C([H])([H])[C@]3(C([H])([H])[H])[C@@]5([H])C([H])([H])C([H])=C6[C@]7([H])[C@]([H])(O[H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@]7(C(=O)O[C@]7([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]7([H])O[H])C([H])([H])C([H])([H])[C@@]6(C([H])([H])[H])[C@]5(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]43[H])C([H])([H])C3=C([H])C([H])([H])[C@]4([H])[C@@]5(C([H])([H])[H])C([H])([H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@](C([H])([H])[H])(C([H])([H])O[H])[C@]5([H])C([H])([H])C([H])([H])[C@@]4(C([H])([H])[H])[C@]3(C([H])([H])[H])C([H])([H])C2([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H] > <INCHI_IDENTIFIER> InChI=1S/C72H114O21/c1-61(2)22-27-72(59(87)93-57-52(83)50(81)48(79)41(33-74)90-57)28-24-68(10)37(46(72)54(61)85)14-16-45-64(6)31-39(77)55-66(8,43(64)18-20-70(45,68)12)35-88-60(91-55)62(3,4)21-25-71(58(86)92-56-51(82)49(80)47(78)40(32-73)89-56)26-23-67(9)36(29-71)13-15-44-63(5)30-38(76)53(84)65(7,34-75)42(63)17-19-69(44,67)11/h13-14,38-57,60,73-85H,15-35H2,1-12H3/t38-,39-,40-,41-,42-,43-,44-,45-,46-,47-,48-,49+,50+,51-,52-,53+,54+,55+,56+,57+,60+,63+,64+,65-,66-,67-,68-,69-,70-,71+,72+/m1/s1 > <INCHI_KEY> NLIFFZWQFLMMOX-FNKBQAEXSA-N > <FORMULA> C72H114O21 > <MOLECULAR_WEIGHT> 1315.683 > <EXACT_MASS> 1314.785260691 > <JCHEM_ACCEPTOR_COUNT> 19 > <JCHEM_ATOM_COUNT> 207 > <JCHEM_AVERAGE_POLARIZABILITY> 146.0351274104413 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 13 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (1R,2R,4R,5R,7S,10S,11R,14R,15S,18R,22S,23S)-7-{4-[(2R,4aR,4bR,6aR,7S,8R,9R,10aR,10bR)-8,9-dihydroxy-7-(hydroxymethyl)-4a,4b,7,10a-tetramethyl-2-({[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}carbonyl)-1,2,3,4,4a,4b,5,6,6a,7,8,9,10,10a,10b,11-hexadecahydrochrysen-2-yl]-2-methylbutan-2-yl}-4,22-dihydroxy-2,10,14,15,21,21-hexamethyl-6,8-dioxahexacyclo[12.12.0.0^{2,11}.0^{5,10}.0^{15,24}.0^{18,23}]hexacos-24-ene-18-carboxylate > <ALOGPS_LOGP> 3.24 > <JCHEM_LOGP> 4.089011333333335 > <ALOGPS_LOGS> -4.88 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 12 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 12.400746013416978 > <JCHEM_PKA_STRONGEST_ACIDIC> 11.887665061107898 > <JCHEM_PKA_STRONGEST_BASIC> -3.168638379817347 > <JCHEM_POLAR_SURFACE_AREA> 352.51000000000005 > <JCHEM_REFRACTIVITY> 337.46129999999994 > <JCHEM_ROTATABLE_BOND_COUNT> 13 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 1.73e-02 g/l > <JCHEM_TRADITIONAL_IUPAC> (2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (1R,2R,4R,5R,7S,10S,11R,14R,15S,18R,22S,23S)-7-{4-[(2R,4aR,4bR,6aR,7S,8R,9R,10aR,10bR)-8,9-dihydroxy-7-(hydroxymethyl)-4a,4b,7,10a-tetramethyl-2-({[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}carbonyl)-3,4,5,6,6a,8,9,10,10b,11-decahydro-1H-chrysen-2-yl]-2-methylbutan-2-yl}-4,22-dihydroxy-2,10,14,15,21,21-hexamethyl-6,8-dioxahexacyclo[12.12.0.0^{2,11}.0^{5,10}.0^{15,24}.0^{18,23}]hexacos-24-ene-18-carboxylate > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0039831 (ivorenoside A)RDKit 3D 207218 0 0 0 0 0 0 0 0999 V2000 -2.7644 -2.9723 -3.2908 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0861 -2.0050 -2.1344 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.5647 -1.5665 -2.2818 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9679 -2.7313 -0.7560 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6265 -3.4172 -0.4415 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5436 -4.1316 0.9421 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6965 -3.0649 2.0365 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7535 -2.7621 2.5794 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5200 -2.4610 2.3322 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5742 -1.3804 3.2806 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6411 -0.6378 3.0978 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7464 0.4926 3.9660 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9933 1.3034 3.5872 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0475 2.5480 4.2762 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8181 0.0119 5.4197 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9324 1.1120 6.3294 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4437 -0.7851 5.7364 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3379 -1.3108 7.0699 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6682 -1.9209 4.7333 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9288 -2.5131 5.0927 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1732 -4.8538 1.0204 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0067 -5.6632 2.3110 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1157 -6.7324 2.5579 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9503 -7.8355 1.4702 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4900 -6.0893 2.3197 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5477 -6.3234 3.1172 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5577 -7.2465 4.2980 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3162 -8.1637 4.3808 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2934 -9.1341 5.6511 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3944 -8.3659 6.9921 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5322 -10.0770 5.5630 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4876 -11.2665 6.5187 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.6129 -12.1107 6.2403 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2070 -12.0923 6.3457 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2745 -13.1866 7.2727 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9027 -11.2590 6.5239 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2806 -12.1702 6.0856 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6832 -10.9266 8.0214 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4520 -10.1017 8.2429 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9926 -10.0187 5.5470 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2639 -9.1276 5.4655 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2355 -8.2747 4.1957 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0026 -7.3462 4.0678 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8241 -6.1883 5.0947 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6565 -5.1878 1.1052 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1934 -0.7315 -2.2482 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4671 0.1408 -1.1555 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7516 1.3682 -1.2867 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2395 1.1022 -1.2916 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1087 0.4782 0.0919 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0822 0.0270 -2.3566 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8155 -1.0945 -2.2843 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1487 0.5473 -3.8016 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6453 -0.4962 -4.6500 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0743 1.7562 -3.9383 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7215 2.9369 -2.9852 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6190 3.5434 -3.4705 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6539 2.3708 -1.5192 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4272 3.5090 -0.5046 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6026 4.4903 -0.5208 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9224 5.1134 -1.9093 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8176 6.1793 -2.1952 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9191 3.9900 -3.0169 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2182 4.5827 -4.4113 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1834 5.7312 -4.4170 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7229 6.3296 -3.3337 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6397 7.5394 -3.5592 C 0 0 2 0 0 0 0 0 0 0 0 0 6.0921 7.1695 -3.9819 C 0 0 2 0 0 0 0 0 0 0 0 0 6.8261 6.7184 -2.8464 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8104 8.4044 -4.6241 C 0 0 2 0 0 0 0 0 0 0 0 0 6.4963 8.4551 -6.1357 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3435 8.2995 -4.4781 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3258 9.7358 -3.9825 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8500 9.5607 -2.5394 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6132 8.6206 -2.4370 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3733 9.5386 -2.5152 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9818 10.2274 -1.5796 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7920 9.5629 -3.7433 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5441 10.2738 -3.8135 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7923 9.7814 -4.9337 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3624 10.0329 -6.2328 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9830 8.7414 -6.7763 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0450 7.6680 -6.6918 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3587 11.1994 -6.2719 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5038 11.6955 -7.6039 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8432 12.2975 -5.3485 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6888 13.4578 -5.4482 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7576 11.8094 -3.8955 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6761 12.5120 -3.2611 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6032 7.9599 -1.0387 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4344 6.9880 -0.8730 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3938 5.8332 -1.9145 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5282 4.8357 -1.5296 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7159 -3.2858 -3.2896 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3826 -3.8752 -3.2323 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9589 -2.5002 -4.2607 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8704 -0.9016 -1.4665 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2373 -2.4319 -2.2725 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7280 -1.0342 -3.2259 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7551 -3.4946 -0.7195 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2046 -2.0157 0.0399 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4189 -4.1582 -1.2225 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8206 -2.6795 -0.4874 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4223 -0.7269 3.0372 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1270 1.1454 3.8314 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9970 1.5128 2.5123 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9086 0.7405 3.8011 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8267 2.3615 5.2147 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6984 -0.6252 5.5718 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7467 0.7262 7.2124 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3150 -0.1177 5.7555 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0725 -1.9560 7.1433 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0857 -2.7034 4.8819 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4504 -2.6848 4.2789 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6506 -4.1319 0.9515 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0507 -5.5188 0.1564 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0262 -4.9358 3.1256 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9788 -6.1448 2.2961 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0809 -8.2003 1.4189 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6046 -8.6949 1.6395 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1837 -7.4715 0.4640 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4982 -5.8329 2.9115 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4611 -7.8620 4.2249 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6694 -6.6242 5.1894 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4269 -8.8599 3.5376 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8752 -8.9532 7.7774 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4234 -8.0707 7.3919 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0051 -7.4645 6.9168 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6359 -10.4641 4.5397 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4581 -9.5180 5.7507 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6089 -10.9513 7.5590 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4757 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3.3649 -2.7907 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3083 4.9425 -4.8977 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6289 3.7987 -5.0583 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4194 6.1010 -5.4142 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2338 8.0090 -4.4621 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0720 6.3383 -4.6982 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5195 6.1149 -3.1652 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9752 9.3201 -6.6090 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4211 8.5303 -6.3267 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8604 7.5550 -6.6438 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7140 7.3526 -4.8866 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8485 9.1100 -5.0166 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6566 8.3649 -3.4305 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5003 10.1638 -4.5661 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1255 10.4865 -4.0113 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6840 9.1744 -1.9402 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6206 10.5499 -2.1225 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9387 10.0257 -2.9330 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5048 10.2661 -6.8770 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2860 8.8531 -7.8216 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8592 8.4495 -6.1954 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5948 7.7784 -5.8310 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3593 10.8886 -5.9497 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7042 12.6504 -7.5285 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8604 12.6371 -5.6993 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5689 13.2349 -5.0947 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6621 12.0946 -3.3474 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8565 13.4653 -3.3610 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5280 8.7263 -0.2555 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5471 7.4435 -0.8387 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5215 7.5853 -0.9031 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4759 6.5702 0.1411 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4989 5.3279 -1.4521 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6593 4.0348 -2.2632 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3691 4.3760 -0.5516 H 0 0 0 0 0 0 0 0 0 0 0 0 34 35 1 0 29 30 1 1 38 39 1 0 32 31 1 0 43 44 1 1 34 36 1 0 25 23 1 0 36 40 1 0 29 31 1 0 29 40 1 0 25 45 1 0 23 22 1 0 22 21 1 0 21 6 1 0 45 6 1 0 40 41 1 0 41 42 1 0 6 7 1 1 42 43 1 0 28125 1 6 28 43 1 0 40141 1 6 6 5 1 0 32 33 1 0 5 4 1 0 7 9 1 0 2 4 1 1 60 61 1 0 63 61 1 0 67 68 1 0 75 74 1 0 74 73 1 0 73 70 1 0 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HETATM 1 C UNK 0 -2.764 -2.972 -3.291 0.00 0.00 C+0 HETATM 2 C UNK 0 -3.086 -2.005 -2.134 0.00 0.00 C+0 HETATM 3 C UNK 0 -4.565 -1.567 -2.282 0.00 0.00 C+0 HETATM 4 C UNK 0 -2.968 -2.731 -0.756 0.00 0.00 C+0 HETATM 5 C UNK 0 -1.627 -3.417 -0.442 0.00 0.00 C+0 HETATM 6 C UNK 0 -1.544 -4.132 0.942 0.00 0.00 C+0 HETATM 7 C UNK 0 -1.696 -3.065 2.037 0.00 0.00 C+0 HETATM 8 O UNK 0 -2.753 -2.762 2.579 0.00 0.00 O+0 HETATM 9 O UNK 0 -0.520 -2.461 2.332 0.00 0.00 O+0 HETATM 10 C UNK 0 -0.574 -1.380 3.281 0.00 0.00 C+0 HETATM 11 O UNK 0 0.641 -0.638 3.098 0.00 0.00 O+0 HETATM 12 C UNK 0 0.746 0.493 3.966 0.00 0.00 C+0 HETATM 13 C UNK 0 1.993 1.303 3.587 0.00 0.00 C+0 HETATM 14 O UNK 0 2.047 2.548 4.276 0.00 0.00 O+0 HETATM 15 C UNK 0 0.818 0.012 5.420 0.00 0.00 C+0 HETATM 16 O UNK 0 0.932 1.112 6.329 0.00 0.00 O+0 HETATM 17 C UNK 0 -0.444 -0.785 5.736 0.00 0.00 C+0 HETATM 18 O UNK 0 -0.338 -1.311 7.070 0.00 0.00 O+0 HETATM 19 C UNK 0 -0.668 -1.921 4.733 0.00 0.00 C+0 HETATM 20 O UNK 0 -1.929 -2.513 5.093 0.00 0.00 O+0 HETATM 21 C UNK 0 -0.173 -4.854 1.020 0.00 0.00 C+0 HETATM 22 C UNK 0 -0.007 -5.663 2.311 0.00 0.00 C+0 HETATM 23 C UNK 0 -1.116 -6.732 2.558 0.00 0.00 C+0 HETATM 24 C UNK 0 -0.950 -7.835 1.470 0.00 0.00 C+0 HETATM 25 C UNK 0 -2.490 -6.089 2.320 0.00 0.00 C+0 HETATM 26 C UNK 0 -3.548 -6.323 3.117 0.00 0.00 C+0 HETATM 27 C UNK 0 -3.558 -7.247 4.298 0.00 0.00 C+0 HETATM 28 C UNK 0 -2.316 -8.164 4.381 0.00 0.00 C+0 HETATM 29 C UNK 0 -2.293 -9.134 5.651 0.00 0.00 C+0 HETATM 30 C UNK 0 -2.394 -8.366 6.992 0.00 0.00 C+0 HETATM 31 C UNK 0 -3.532 -10.077 5.563 0.00 0.00 C+0 HETATM 32 C UNK 0 -3.488 -11.267 6.519 0.00 0.00 C+0 HETATM 33 O UNK 0 -4.613 -12.111 6.240 0.00 0.00 O+0 HETATM 34 C UNK 0 -2.207 -12.092 6.346 0.00 0.00 C+0 HETATM 35 O UNK 0 -2.275 -13.187 7.273 0.00 0.00 O+0 HETATM 36 C UNK 0 -0.903 -11.259 6.524 0.00 0.00 C+0 HETATM 37 C UNK 0 0.281 -12.170 6.086 0.00 0.00 C+0 HETATM 38 C UNK 0 -0.683 -10.927 8.021 0.00 0.00 C+0 HETATM 39 O UNK 0 0.452 -10.102 8.243 0.00 0.00 O+0 HETATM 40 C UNK 0 -0.993 -10.019 5.547 0.00 0.00 C+0 HETATM 41 C UNK 0 0.264 -9.128 5.465 0.00 0.00 C+0 HETATM 42 C UNK 0 0.236 -8.275 4.196 0.00 0.00 C+0 HETATM 43 C UNK 0 -1.003 -7.346 4.068 0.00 0.00 C+0 HETATM 44 C UNK 0 -0.824 -6.188 5.095 0.00 0.00 C+0 HETATM 45 C UNK 0 -2.656 -5.188 1.105 0.00 0.00 C+0 HETATM 46 C UNK 0 -2.193 -0.732 -2.248 0.00 0.00 C+0 HETATM 47 O UNK 0 -2.467 0.141 -1.155 0.00 0.00 O+0 HETATM 48 C UNK 0 -1.752 1.368 -1.287 0.00 0.00 C+0 HETATM 49 C UNK 0 -0.240 1.102 -1.292 0.00 0.00 C+0 HETATM 50 C UNK 0 0.109 0.478 0.092 0.00 0.00 C+0 HETATM 51 C UNK 0 0.082 0.027 -2.357 0.00 0.00 C+0 HETATM 52 O UNK 0 -0.816 -1.095 -2.284 0.00 0.00 O+0 HETATM 53 C UNK 0 0.149 0.547 -3.802 0.00 0.00 C+0 HETATM 54 O UNK 0 0.645 -0.496 -4.650 0.00 0.00 O+0 HETATM 55 C UNK 0 1.074 1.756 -3.938 0.00 0.00 C+0 HETATM 56 C UNK 0 0.722 2.937 -2.985 0.00 0.00 C+0 HETATM 57 C UNK 0 -0.619 3.543 -3.470 0.00 0.00 C+0 HETATM 58 C UNK 0 0.654 2.371 -1.519 0.00 0.00 C+0 HETATM 59 C UNK 0 0.427 3.509 -0.505 0.00 0.00 C+0 HETATM 60 C UNK 0 1.603 4.490 -0.521 0.00 0.00 C+0 HETATM 61 C UNK 0 1.922 5.113 -1.909 0.00 0.00 C+0 HETATM 62 C UNK 0 0.818 6.179 -2.195 0.00 0.00 C+0 HETATM 63 C UNK 0 1.919 3.990 -3.017 0.00 0.00 C+0 HETATM 64 C UNK 0 2.218 4.583 -4.411 0.00 0.00 C+0 HETATM 65 C UNK 0 3.183 5.731 -4.417 0.00 0.00 C+0 HETATM 66 C UNK 0 3.723 6.330 -3.334 0.00 0.00 C+0 HETATM 67 C UNK 0 4.640 7.539 -3.559 0.00 0.00 C+0 HETATM 68 C UNK 0 6.092 7.170 -3.982 0.00 0.00 C+0 HETATM 69 O UNK 0 6.826 6.718 -2.846 0.00 0.00 O+0 HETATM 70 C UNK 0 6.810 8.404 -4.624 0.00 0.00 C+0 HETATM 71 C UNK 0 6.496 8.455 -6.136 0.00 0.00 C+0 HETATM 72 C UNK 0 8.344 8.300 -4.478 0.00 0.00 C+0 HETATM 73 C UNK 0 6.326 9.736 -3.982 0.00 0.00 C+0 HETATM 74 C UNK 0 5.850 9.561 -2.539 0.00 0.00 C+0 HETATM 75 C UNK 0 4.613 8.621 -2.437 0.00 0.00 C+0 HETATM 76 C UNK 0 3.373 9.539 -2.515 0.00 0.00 C+0 HETATM 77 O UNK 0 2.982 10.227 -1.580 0.00 0.00 O+0 HETATM 78 O UNK 0 2.792 9.563 -3.743 0.00 0.00 O+0 HETATM 79 C UNK 0 1.544 10.274 -3.813 0.00 0.00 C+0 HETATM 80 O UNK 0 0.792 9.781 -4.934 0.00 0.00 O+0 HETATM 81 C UNK 0 1.362 10.033 -6.233 0.00 0.00 C+0 HETATM 82 C UNK 0 1.983 8.741 -6.776 0.00 0.00 C+0 HETATM 83 O UNK 0 1.045 7.668 -6.692 0.00 0.00 O+0 HETATM 84 C UNK 0 2.359 11.199 -6.272 0.00 0.00 C+0 HETATM 85 O UNK 0 2.504 11.695 -7.604 0.00 0.00 O+0 HETATM 86 C UNK 0 1.843 12.297 -5.348 0.00 0.00 C+0 HETATM 87 O UNK 0 2.689 13.458 -5.448 0.00 0.00 O+0 HETATM 88 C UNK 0 1.758 11.809 -3.896 0.00 0.00 C+0 HETATM 89 O UNK 0 0.676 12.512 -3.261 0.00 0.00 O+0 HETATM 90 C UNK 0 4.603 7.960 -1.039 0.00 0.00 C+0 HETATM 91 C UNK 0 3.434 6.988 -0.873 0.00 0.00 C+0 HETATM 92 C UNK 0 3.394 5.833 -1.915 0.00 0.00 C+0 HETATM 93 C UNK 0 4.528 4.836 -1.530 0.00 0.00 C+0 HETATM 94 H UNK 0 -1.716 -3.286 -3.290 0.00 0.00 H+0 HETATM 95 H UNK 0 -3.383 -3.875 -3.232 0.00 0.00 H+0 HETATM 96 H UNK 0 -2.959 -2.500 -4.261 0.00 0.00 H+0 HETATM 97 H UNK 0 -4.870 -0.902 -1.466 0.00 0.00 H+0 HETATM 98 H UNK 0 -5.237 -2.432 -2.272 0.00 0.00 H+0 HETATM 99 H UNK 0 -4.728 -1.034 -3.226 0.00 0.00 H+0 HETATM 100 H UNK 0 -3.755 -3.495 -0.720 0.00 0.00 H+0 HETATM 101 H UNK 0 -3.205 -2.016 0.040 0.00 0.00 H+0 HETATM 102 H UNK 0 -1.419 -4.158 -1.222 0.00 0.00 H+0 HETATM 103 H UNK 0 -0.821 -2.680 -0.487 0.00 0.00 H+0 HETATM 104 H UNK 0 -1.422 -0.727 3.037 0.00 0.00 H+0 HETATM 105 H UNK 0 -0.127 1.145 3.831 0.00 0.00 H+0 HETATM 106 H UNK 0 1.997 1.513 2.512 0.00 0.00 H+0 HETATM 107 H UNK 0 2.909 0.741 3.801 0.00 0.00 H+0 HETATM 108 H UNK 0 1.827 2.361 5.215 0.00 0.00 H+0 HETATM 109 H UNK 0 1.698 -0.625 5.572 0.00 0.00 H+0 HETATM 110 H UNK 0 0.747 0.726 7.212 0.00 0.00 H+0 HETATM 111 H UNK 0 -1.315 -0.118 5.755 0.00 0.00 H+0 HETATM 112 H UNK 0 -1.073 -1.956 7.143 0.00 0.00 H+0 HETATM 113 H UNK 0 0.086 -2.703 4.882 0.00 0.00 H+0 HETATM 114 H UNK 0 -2.450 -2.685 4.279 0.00 0.00 H+0 HETATM 115 H UNK 0 0.651 -4.132 0.952 0.00 0.00 H+0 HETATM 116 H UNK 0 -0.051 -5.519 0.156 0.00 0.00 H+0 HETATM 117 H UNK 0 0.026 -4.936 3.126 0.00 0.00 H+0 HETATM 118 H UNK 0 0.979 -6.145 2.296 0.00 0.00 H+0 HETATM 119 H UNK 0 0.081 -8.200 1.419 0.00 0.00 H+0 HETATM 120 H UNK 0 -1.605 -8.695 1.640 0.00 0.00 H+0 HETATM 121 H UNK 0 -1.184 -7.471 0.464 0.00 0.00 H+0 HETATM 122 H UNK 0 -4.498 -5.833 2.912 0.00 0.00 H+0 HETATM 123 H UNK 0 -4.461 -7.862 4.225 0.00 0.00 H+0 HETATM 124 H UNK 0 -3.669 -6.624 5.189 0.00 0.00 H+0 HETATM 125 H UNK 0 -2.427 -8.860 3.538 0.00 0.00 H+0 HETATM 126 H UNK 0 -2.875 -8.953 7.777 0.00 0.00 H+0 HETATM 127 H UNK 0 -1.423 -8.071 7.392 0.00 0.00 H+0 HETATM 128 H UNK 0 -3.005 -7.465 6.917 0.00 0.00 H+0 HETATM 129 H UNK 0 -3.636 -10.464 4.540 0.00 0.00 H+0 HETATM 130 H UNK 0 -4.458 -9.518 5.751 0.00 0.00 H+0 HETATM 131 H UNK 0 -3.609 -10.951 7.559 0.00 0.00 H+0 HETATM 132 H UNK 0 -4.476 -12.902 6.797 0.00 0.00 H+0 HETATM 133 H UNK 0 -2.230 -12.543 5.344 0.00 0.00 H+0 HETATM 134 H UNK 0 -1.721 -13.904 6.917 0.00 0.00 H+0 HETATM 135 H UNK 0 0.188 -12.457 5.032 0.00 0.00 H+0 HETATM 136 H UNK 0 1.253 -11.687 6.213 0.00 0.00 H+0 HETATM 137 H UNK 0 0.315 -13.093 6.675 0.00 0.00 H+0 HETATM 138 H UNK 0 -0.540 -11.840 8.611 0.00 0.00 H+0 HETATM 139 H UNK 0 -1.542 -10.423 8.464 0.00 0.00 H+0 HETATM 140 H UNK 0 1.244 -10.663 8.187 0.00 0.00 H+0 HETATM 141 H UNK 0 -1.060 -10.492 4.552 0.00 0.00 H+0 HETATM 142 H UNK 0 0.376 -8.486 6.342 0.00 0.00 H+0 HETATM 143 H UNK 0 1.171 -9.736 5.417 0.00 0.00 H+0 HETATM 144 H UNK 0 0.278 -8.979 3.359 0.00 0.00 H+0 HETATM 145 H UNK 0 1.160 -7.687 4.142 0.00 0.00 H+0 HETATM 146 H UNK 0 -0.910 -6.515 6.128 0.00 0.00 H+0 HETATM 147 H UNK 0 0.174 -5.742 5.027 0.00 0.00 H+0 HETATM 148 H UNK 0 -1.555 -5.387 4.951 0.00 0.00 H+0 HETATM 149 H UNK 0 -3.637 -4.697 1.148 0.00 0.00 H+0 HETATM 150 H UNK 0 -2.687 -5.824 0.211 0.00 0.00 H+0 HETATM 151 H UNK 0 -2.458 -0.225 -3.185 0.00 0.00 H+0 HETATM 152 H UNK 0 -2.036 2.003 -0.440 0.00 0.00 H+0 HETATM 153 H UNK 0 -2.110 1.866 -2.188 0.00 0.00 H+0 HETATM 154 H UNK 0 -0.365 -0.498 0.231 0.00 0.00 H+0 HETATM 155 H UNK 0 1.189 0.330 0.200 0.00 0.00 H+0 HETATM 156 H UNK 0 -0.230 1.108 0.920 0.00 0.00 H+0 HETATM 157 H UNK 0 1.070 -0.400 -2.135 0.00 0.00 H+0 HETATM 158 H UNK 0 -0.846 0.780 -4.186 0.00 0.00 H+0 HETATM 159 H UNK 0 0.223 -1.322 -4.343 0.00 0.00 H+0 HETATM 160 H UNK 0 1.060 2.088 -4.985 0.00 0.00 H+0 HETATM 161 H UNK 0 2.106 1.423 -3.759 0.00 0.00 H+0 HETATM 162 H UNK 0 -1.284 2.799 -3.915 0.00 0.00 H+0 HETATM 163 H UNK 0 -1.195 4.009 -2.670 0.00 0.00 H+0 HETATM 164 H UNK 0 -0.486 4.293 -4.252 0.00 0.00 H+0 HETATM 165 H UNK 0 1.675 2.005 -1.315 0.00 0.00 H+0 HETATM 166 H UNK 0 0.360 3.113 0.514 0.00 0.00 H+0 HETATM 167 H UNK 0 -0.516 4.034 -0.680 0.00 0.00 H+0 HETATM 168 H UNK 0 1.410 5.280 0.216 0.00 0.00 H+0 HETATM 169 H UNK 0 2.463 3.935 -0.140 0.00 0.00 H+0 HETATM 170 H UNK 0 -0.170 5.742 -2.317 0.00 0.00 H+0 HETATM 171 H UNK 0 1.016 6.772 -3.092 0.00 0.00 H+0 HETATM 172 H UNK 0 0.701 6.880 -1.363 0.00 0.00 H+0 HETATM 173 H UNK 0 2.793 3.365 -2.791 0.00 0.00 H+0 HETATM 174 H UNK 0 1.308 4.942 -4.898 0.00 0.00 H+0 HETATM 175 H UNK 0 2.629 3.799 -5.058 0.00 0.00 H+0 HETATM 176 H UNK 0 3.419 6.101 -5.414 0.00 0.00 H+0 HETATM 177 H UNK 0 4.234 8.009 -4.462 0.00 0.00 H+0 HETATM 178 H UNK 0 6.072 6.338 -4.698 0.00 0.00 H+0 HETATM 179 H UNK 0 7.519 6.115 -3.165 0.00 0.00 H+0 HETATM 180 H UNK 0 6.975 9.320 -6.609 0.00 0.00 H+0 HETATM 181 H UNK 0 5.421 8.530 -6.327 0.00 0.00 H+0 HETATM 182 H UNK 0 6.860 7.555 -6.644 0.00 0.00 H+0 HETATM 183 H UNK 0 8.714 7.353 -4.887 0.00 0.00 H+0 HETATM 184 H UNK 0 8.848 9.110 -5.017 0.00 0.00 H+0 HETATM 185 H UNK 0 8.657 8.365 -3.430 0.00 0.00 H+0 HETATM 186 H UNK 0 5.500 10.164 -4.566 0.00 0.00 H+0 HETATM 187 H UNK 0 7.125 10.486 -4.011 0.00 0.00 H+0 HETATM 188 H UNK 0 6.684 9.174 -1.940 0.00 0.00 H+0 HETATM 189 H UNK 0 5.621 10.550 -2.123 0.00 0.00 H+0 HETATM 190 H UNK 0 0.939 10.026 -2.933 0.00 0.00 H+0 HETATM 191 H UNK 0 0.505 10.266 -6.877 0.00 0.00 H+0 HETATM 192 H UNK 0 2.286 8.853 -7.822 0.00 0.00 H+0 HETATM 193 H UNK 0 2.859 8.450 -6.195 0.00 0.00 H+0 HETATM 194 H UNK 0 0.595 7.778 -5.831 0.00 0.00 H+0 HETATM 195 H UNK 0 3.359 10.889 -5.950 0.00 0.00 H+0 HETATM 196 H UNK 0 2.704 12.650 -7.529 0.00 0.00 H+0 HETATM 197 H UNK 0 0.860 12.637 -5.699 0.00 0.00 H+0 HETATM 198 H UNK 0 3.569 13.235 -5.095 0.00 0.00 H+0 HETATM 199 H UNK 0 2.662 12.095 -3.347 0.00 0.00 H+0 HETATM 200 H UNK 0 0.857 13.465 -3.361 0.00 0.00 H+0 HETATM 201 H UNK 0 4.528 8.726 -0.256 0.00 0.00 H+0 HETATM 202 H UNK 0 5.547 7.444 -0.839 0.00 0.00 H+0 HETATM 203 H UNK 0 2.522 7.585 -0.903 0.00 0.00 H+0 HETATM 204 H UNK 0 3.476 6.570 0.141 0.00 0.00 H+0 HETATM 205 H UNK 0 5.499 5.328 -1.452 0.00 0.00 H+0 HETATM 206 H UNK 0 4.659 4.035 -2.263 0.00 0.00 H+0 HETATM 207 H UNK 0 4.369 4.376 -0.552 0.00 0.00 H+0 CONECT 1 2 94 95 96 CONECT 2 4 46 1 3 CONECT 3 2 97 98 99 CONECT 4 5 2 100 101 CONECT 5 6 4 102 103 CONECT 6 21 45 7 5 CONECT 7 6 9 8 CONECT 8 7 CONECT 9 7 10 CONECT 10 19 11 9 104 CONECT 11 12 10 CONECT 12 15 11 13 105 CONECT 13 12 14 106 107 CONECT 14 13 108 CONECT 15 16 17 12 109 CONECT 16 15 110 CONECT 17 18 19 15 111 CONECT 18 17 112 CONECT 19 20 10 17 113 CONECT 20 19 114 CONECT 21 22 6 115 116 CONECT 22 23 21 117 118 CONECT 23 25 22 43 24 CONECT 24 23 119 120 121 CONECT 25 23 45 26 CONECT 26 25 27 122 CONECT 27 28 26 123 124 CONECT 28 125 43 27 29 CONECT 29 30 31 40 28 CONECT 30 29 126 127 128 CONECT 31 32 29 129 130 CONECT 32 31 33 34 131 CONECT 33 32 132 CONECT 34 35 36 32 133 CONECT 35 34 134 CONECT 36 34 40 37 38 CONECT 37 36 135 136 137 CONECT 38 39 36 138 139 CONECT 39 38 140 CONECT 40 36 29 41 141 CONECT 41 40 42 142 143 CONECT 42 41 43 144 145 CONECT 43 44 42 28 23 CONECT 44 43 146 147 148 CONECT 45 25 6 149 150 CONECT 46 2 52 47 151 CONECT 47 46 48 CONECT 48 49 47 152 153 CONECT 49 58 51 48 50 CONECT 50 49 154 155 156 CONECT 51 53 49 52 157 CONECT 52 51 46 CONECT 53 51 55 54 158 CONECT 54 53 159 CONECT 55 53 56 160 161 CONECT 56 63 57 55 58 CONECT 57 56 162 163 164 CONECT 58 49 56 59 165 CONECT 59 58 60 166 167 CONECT 60 61 59 168 169 CONECT 61 60 63 92 62 CONECT 62 61 170 171 172 CONECT 63 61 64 56 173 CONECT 64 63 65 174 175 CONECT 65 66 64 176 CONECT 66 65 92 67 CONECT 67 68 66 75 177 CONECT 68 67 70 69 178 CONECT 69 68 179 CONECT 70 73 68 71 72 CONECT 71 70 180 181 182 CONECT 72 70 183 184 185 CONECT 73 74 70 186 187 CONECT 74 75 73 188 189 CONECT 75 74 90 67 76 CONECT 76 75 78 77 CONECT 77 76 CONECT 78 76 79 CONECT 79 88 80 78 190 CONECT 80 81 79 CONECT 81 84 80 82 191 CONECT 82 81 83 192 193 CONECT 83 82 194 CONECT 84 85 86 81 195 CONECT 85 84 196 CONECT 86 87 88 84 197 CONECT 87 86 198 CONECT 88 89 79 86 199 CONECT 89 88 200 CONECT 90 91 75 201 202 CONECT 91 92 90 203 204 CONECT 92 61 93 66 91 CONECT 93 92 205 206 207 CONECT 94 1 CONECT 95 1 CONECT 96 1 CONECT 97 3 CONECT 98 3 CONECT 99 3 CONECT 100 4 CONECT 101 4 CONECT 102 5 CONECT 103 5 CONECT 104 10 CONECT 105 12 CONECT 106 13 CONECT 107 13 CONECT 108 14 CONECT 109 15 CONECT 110 16 CONECT 111 17 CONECT 112 18 CONECT 113 19 CONECT 114 20 CONECT 115 21 CONECT 116 21 CONECT 117 22 CONECT 118 22 CONECT 119 24 CONECT 120 24 CONECT 121 24 CONECT 122 26 CONECT 123 27 CONECT 124 27 CONECT 125 28 CONECT 126 30 CONECT 127 30 CONECT 128 30 CONECT 129 31 CONECT 130 31 CONECT 131 32 CONECT 132 33 CONECT 133 34 CONECT 134 35 CONECT 135 37 CONECT 136 37 CONECT 137 37 CONECT 138 38 CONECT 139 38 CONECT 140 39 CONECT 141 40 CONECT 142 41 CONECT 143 41 CONECT 144 42 CONECT 145 42 CONECT 146 44 CONECT 147 44 CONECT 148 44 CONECT 149 45 CONECT 150 45 CONECT 151 46 CONECT 152 48 CONECT 153 48 CONECT 154 50 CONECT 155 50 CONECT 156 50 CONECT 157 51 CONECT 158 53 CONECT 159 54 CONECT 160 55 CONECT 161 55 CONECT 162 57 CONECT 163 57 CONECT 164 57 CONECT 165 58 CONECT 166 59 CONECT 167 59 CONECT 168 60 CONECT 169 60 CONECT 170 62 CONECT 171 62 CONECT 172 62 CONECT 173 63 CONECT 174 64 CONECT 175 64 CONECT 176 65 CONECT 177 67 CONECT 178 68 CONECT 179 69 CONECT 180 71 CONECT 181 71 CONECT 182 71 CONECT 183 72 CONECT 184 72 CONECT 185 72 CONECT 186 73 CONECT 187 73 CONECT 188 74 CONECT 189 74 CONECT 190 79 CONECT 191 81 CONECT 192 82 CONECT 193 82 CONECT 194 83 CONECT 195 84 CONECT 196 85 CONECT 197 86 CONECT 198 87 CONECT 199 88 CONECT 200 89 CONECT 201 90 CONECT 202 90 CONECT 203 91 CONECT 204 91 CONECT 205 93 CONECT 206 93 CONECT 207 93 MASTER 0 0 0 0 0 0 0 0 207 0 436 0 END SMILES for NP0039831 (ivorenoside A)[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(OC(=O)[C@]2(C([H])([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])[C@@]3([H])OC([H])([H])[C@@]4(C([H])([H])[H])[C@@]([H])(O3)[C@]([H])(O[H])C([H])([H])[C@]3(C([H])([H])[H])[C@@]5([H])C([H])([H])C([H])=C6[C@]7([H])[C@]([H])(O[H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@]7(C(=O)O[C@]7([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]7([H])O[H])C([H])([H])C([H])([H])[C@@]6(C([H])([H])[H])[C@]5(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]43[H])C([H])([H])C3=C([H])C([H])([H])[C@]4([H])[C@@]5(C([H])([H])[H])C([H])([H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@](C([H])([H])[H])(C([H])([H])O[H])[C@]5([H])C([H])([H])C([H])([H])[C@@]4(C([H])([H])[H])[C@]3(C([H])([H])[H])C([H])([H])C2([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H] INCHI for NP0039831 (ivorenoside A)InChI=1S/C72H114O21/c1-61(2)22-27-72(59(87)93-57-52(83)50(81)48(79)41(33-74)90-57)28-24-68(10)37(46(72)54(61)85)14-16-45-64(6)31-39(77)55-66(8,43(64)18-20-70(45,68)12)35-88-60(91-55)62(3,4)21-25-71(58(86)92-56-51(82)49(80)47(78)40(32-73)89-56)26-23-67(9)36(29-71)13-15-44-63(5)30-38(76)53(84)65(7,34-75)42(63)17-19-69(44,67)11/h13-14,38-57,60,73-85H,15-35H2,1-12H3/t38-,39-,40-,41-,42-,43-,44-,45-,46-,47-,48-,49+,50+,51-,52-,53+,54+,55+,56+,57+,60+,63+,64+,65-,66-,67-,68-,69-,70-,71+,72+/m1/s1 3D Structure for NP0039831 (ivorenoside A) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C72H114O21 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 1315.6830 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 1314.78526 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (1R,2R,4R,5R,7S,10S,11R,14R,15S,18R,22S,23S)-7-{4-[(2R,4aR,4bR,6aR,7S,8R,9R,10aR,10bR)-8,9-dihydroxy-7-(hydroxymethyl)-4a,4b,7,10a-tetramethyl-2-({[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}carbonyl)-1,2,3,4,4a,4b,5,6,6a,7,8,9,10,10a,10b,11-hexadecahydrochrysen-2-yl]-2-methylbutan-2-yl}-4,22-dihydroxy-2,10,14,15,21,21-hexamethyl-6,8-dioxahexacyclo[12.12.0.0^{2,11}.0^{5,10}.0^{15,24}.0^{18,23}]hexacos-24-ene-18-carboxylate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (1R,2R,4R,5R,7S,10S,11R,14R,15S,18R,22S,23S)-7-{4-[(2R,4aR,4bR,6aR,7S,8R,9R,10aR,10bR)-8,9-dihydroxy-7-(hydroxymethyl)-4a,4b,7,10a-tetramethyl-2-({[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}carbonyl)-3,4,5,6,6a,8,9,10,10b,11-decahydro-1H-chrysen-2-yl]-2-methylbutan-2-yl}-4,22-dihydroxy-2,10,14,15,21,21-hexamethyl-6,8-dioxahexacyclo[12.12.0.0^{2,11}.0^{5,10}.0^{15,24}.0^{18,23}]hexacos-24-ene-18-carboxylate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | [H]OC([H])([H])[C@@]1([H])O[C@@]([H])(OC(=O)[C@]2(C([H])([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])[C@@]3([H])OC([H])([H])[C@@]4(C([H])([H])[H])[C@@]([H])(O3)[C@]([H])(O[H])C([H])([H])[C@]3(C([H])([H])[H])[C@@]5([H])C([H])([H])C([H])=C6[C@]7([H])[C@]([H])(O[H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@]7(C(=O)O[C@]7([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]7([H])O[H])C([H])([H])C([H])([H])[C@@]6(C([H])([H])[H])[C@]5(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]43[H])C([H])([H])C3=C([H])C([H])([H])[C@]4([H])[C@@]5(C([H])([H])[H])C([H])([H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@](C([H])([H])[H])(C([H])([H])O[H])[C@]5([H])C([H])([H])C([H])([H])[C@@]4(C([H])([H])[H])[C@]3(C([H])([H])[H])C([H])([H])C2([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C72H114O21/c1-61(2)22-27-72(59(87)93-57-52(83)50(81)48(79)41(33-74)90-57)28-24-68(10)37(46(72)54(61)85)14-16-45-64(6)31-39(77)55-66(8,43(64)18-20-70(45,68)12)35-88-60(91-55)62(3,4)21-25-71(58(86)92-56-51(82)49(80)47(78)40(32-73)89-56)26-23-67(9)36(29-71)13-15-44-63(5)30-38(76)53(84)65(7,34-75)42(63)17-19-69(44,67)11/h13-14,38-57,60,73-85H,15-35H2,1-12H3/t38-,39-,40-,41-,42-,43-,44-,45-,46-,47-,48-,49+,50+,51-,52-,53+,54+,55+,56+,57+,60+,63+,64+,65-,66-,67-,68-,69-,70-,71+,72+/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | NLIFFZWQFLMMOX-FNKBQAEXSA-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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