Showing NP-Card for Parameritannin A2 (NP0025694)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-06-19 17:45:10 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-06-29 23:50:48 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0025694 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Parameritannin A2 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | JEOL Database | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Parameritannin A2 is found in Parameria laevigata MOLDENKE and Parameria laevigata MOLDENKE . It was first documented in 2001 (Kamiya, K., et al.). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0025694 (Parameritannin A2)Mrv1652306192119453D 130143 0 0 0 0 999 V2000 -2.3601 -4.2232 -5.1397 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6359 -3.5862 -4.1755 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0311 -3.7528 -2.8543 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3102 -3.1209 -1.8433 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6691 -3.3002 -0.5399 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2023 -2.3167 -2.1360 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1741 -2.1660 -3.4758 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5336 -2.8030 -4.4964 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2670 -1.4455 -3.8705 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8754 -0.5892 -2.8736 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2148 -0.1524 -3.4951 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1991 0.4701 -4.7673 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3689 0.9387 -5.3705 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5708 0.7955 -4.7027 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7123 1.2985 -5.2584 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6214 0.1664 -3.4637 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8482 0.0392 -2.8703 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4594 -0.3048 -2.8552 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1384 0.6500 -2.7441 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2946 0.8280 -1.6814 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2389 2.1200 -1.5055 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1599 2.3275 -0.4702 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4704 1.3017 0.4373 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8912 0.0368 0.2690 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0243 -0.2140 -0.8012 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5692 -1.5844 -1.0565 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0077 -1.3415 -1.5233 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7495 -2.5738 -1.5896 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1152 -1.0003 1.1314 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0045 -0.7997 2.2521 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4746 -1.7159 3.3718 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0861 -1.8449 3.5962 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4158 -2.6397 4.6322 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4719 -3.3096 5.4602 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0445 -4.0975 6.4923 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8429 -3.1890 5.2598 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7116 -3.8419 6.0868 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3504 -2.4057 4.2308 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3296 -1.2459 1.9124 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1709 -0.3289 1.3456 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4246 -0.8208 0.9785 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3580 0.0315 0.4076 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5719 -0.4866 0.0652 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0548 1.3691 0.1944 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7984 1.8547 0.5587 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5895 3.1789 0.2979 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8390 1.0211 1.1509 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4606 1.4945 1.5663 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9709 0.6644 2.7538 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7596 0.9633 3.9191 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7767 3.5358 -0.2705 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9066 4.3193 -1.4674 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5946 5.6177 -1.0660 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7144 6.0680 -1.7899 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3439 7.2685 -1.4554 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8557 8.0183 -0.3973 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4704 9.1939 -0.0756 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7534 7.5862 0.3336 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3273 8.3762 1.3650 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1181 6.3922 0.0094 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5393 4.5973 -2.1083 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6747 5.3359 -3.3449 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1592 3.2633 -2.4297 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6611 3.5476 -2.5721 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1823 3.9140 -3.8239 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3734 4.1788 -4.8964 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5491 4.0534 -4.0342 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4204 3.8904 -2.9653 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7693 3.9733 -3.1674 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9435 3.6527 -1.6740 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5609 3.4704 -1.4897 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0204 3.2773 -0.2416 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9323 2.7207 0.7196 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2247 2.5651 2.0562 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2550 3.4884 2.4928 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6328 3.3481 3.7378 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9850 2.2806 4.5521 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3962 2.0697 5.7673 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9480 1.3669 4.1349 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2846 0.3177 4.9421 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5684 1.4965 2.9002 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1915 3.5958 0.8267 C 0 0 2 0 0 0 0 0 0 0 0 0 3.8689 4.9580 1.1572 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9119 3.5616 -0.5198 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9875 -4.0018 -6.0096 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8883 -4.3797 -2.6306 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5518 -3.7058 -0.4997 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2135 -2.6761 -5.5258 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2515 0.6165 -5.2861 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3299 1.4286 -6.3382 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4185 1.0360 -4.6330 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7399 -0.4887 -2.0605 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5330 -0.7829 -1.8843 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6149 -2.1952 -0.1471 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5214 -0.7152 -0.7811 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3685 -3.1066 -2.3138 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6241 -1.3205 2.9577 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4903 -2.7112 4.7707 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9281 -4.1159 6.4729 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1369 -4.3341 6.7066 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4293 -2.3385 4.1085 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6731 -1.8652 1.1429 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1238 0.2301 -0.2897 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7744 2.0465 -0.2538 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6531 3.4001 0.4367 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5015 2.5377 1.9008 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9431 0.9502 2.9979 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5710 0.2782 4.5864 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5615 3.7842 -2.1701 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1108 5.4840 -2.6191 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2102 7.6132 -2.0126 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9723 9.5306 0.6955 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5676 7.9452 1.7922 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2596 6.0527 0.5820 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0815 5.1973 -1.4297 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0609 6.2045 -3.1156 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2068 2.9287 -3.4126 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5576 4.6051 -4.5554 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9149 4.2971 -5.0265 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9427 3.7553 -4.1024 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1985 1.7110 0.3727 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9868 4.3322 1.8605 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1135 4.0726 4.0469 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2916 2.7472 5.8944 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7410 0.4493 5.7460 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3195 0.7681 2.6073 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8639 3.2338 1.6123 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2844 5.2867 0.4502 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6275 4.3908 -0.5713 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4602 2.6162 -0.6152 H 0 0 0 0 0 0 0 0 0 0 0 0 29 24 1 0 0 0 0 8 2 2 0 0 0 0 49 50 1 0 0 0 0 23 22 1 0 0 0 0 30 31 1 1 0 0 0 2 3 1 0 0 0 0 31 32 2 0 0 0 0 21 20 1 0 0 0 0 32 33 1 0 0 0 0 3 4 2 0 0 0 0 33 34 2 0 0 0 0 20 25 2 0 0 0 0 34 36 1 0 0 0 0 6 7 2 0 0 0 0 36 38 2 0 0 0 0 38 31 1 0 0 0 0 25 24 1 0 0 0 0 42 43 1 0 0 0 0 24 23 2 0 0 0 0 45 46 1 0 0 0 0 2 1 1 0 0 0 0 34 35 1 0 0 0 0 26 27 1 0 0 0 0 36 37 1 0 0 0 0 42 44 2 0 0 0 0 61 62 1 0 0 0 0 52 53 1 0 0 0 0 4 5 1 0 0 0 0 20 19 1 0 0 0 0 44 45 1 0 0 0 0 58 59 1 0 0 0 0 45 47 2 0 0 0 0 56 57 1 0 0 0 0 63 64 1 0 0 0 0 64 71 2 0 0 0 0 40 41 2 0 0 0 0 70 68 2 0 0 0 0 41 42 1 0 0 0 0 68 67 1 0 0 0 0 40 47 1 0 0 0 0 67 65 2 0 0 0 0 65 64 1 0 0 0 0 70 71 1 0 0 0 0 27 28 1 0 0 0 0 26 6 1 0 0 0 0 27 10 1 0 0 0 0 53 60 2 0 0 0 0 10 9 1 0 0 0 0 60 58 1 0 0 0 0 70 84 1 0 0 0 0 71 72 1 0 0 0 0 72 73 1 0 0 0 0 73 82 1 0 0 0 0 82 84 1 0 0 0 0 40 39 1 0 0 0 0 47 48 1 0 0 0 0 74 81 2 0 0 0 0 48 49 1 0 0 0 0 81 79 1 0 0 0 0 49 30 1 0 0 0 0 79 77 2 0 0 0 0 30 39 1 0 0 0 0 77 76 1 0 0 0 0 9 7 1 0 0 0 0 76 75 2 0 0 0 0 75 74 1 0 0 0 0 73 74 1 0 0 0 0 30 29 1 0 0 0 0 68 69 1 0 0 0 0 48 23 1 0 0 0 0 65 66 1 0 0 0 0 21 22 2 0 0 0 0 79 80 1 0 0 0 0 58 56 2 0 0 0 0 77 78 1 0 0 0 0 6 4 1 0 0 0 0 82 83 1 0 0 0 0 56 55 1 0 0 0 0 10 19 1 0 0 0 0 7 8 1 0 0 0 0 10 11 1 6 0 0 0 55 54 2 0 0 0 0 11 12 2 0 0 0 0 54 53 1 0 0 0 0 12 13 1 0 0 0 0 21 63 1 0 0 0 0 13 14 2 0 0 0 0 22 51 1 0 0 0 0 14 16 1 0 0 0 0 51 52 1 0 0 0 0 16 18 2 0 0 0 0 18 11 1 0 0 0 0 52 61 1 0 0 0 0 16 17 1 0 0 0 0 61 63 1 0 0 0 0 14 15 1 0 0 0 0 26 25 1 0 0 0 0 27 95 1 1 0 0 0 8 88 1 0 0 0 0 3 86 1 0 0 0 0 1 85 1 0 0 0 0 5 87 1 0 0 0 0 28 96 1 0 0 0 0 60114 1 0 0 0 0 55111 1 0 0 0 0 54110 1 0 0 0 0 44104 1 0 0 0 0 41102 1 0 0 0 0 48106 1 1 0 0 0 49107 1 1 0 0 0 52109 1 6 0 0 0 61115 1 1 0 0 0 63117 1 6 0 0 0 50108 1 0 0 0 0 32 97 1 0 0 0 0 33 98 1 0 0 0 0 38101 1 0 0 0 0 43103 1 0 0 0 0 46105 1 0 0 0 0 35 99 1 0 0 0 0 37100 1 0 0 0 0 62116 1 0 0 0 0 59113 1 0 0 0 0 57112 1 0 0 0 0 67119 1 0 0 0 0 73121 1 6 0 0 0 82127 1 1 0 0 0 84129 1 0 0 0 0 84130 1 0 0 0 0 81126 1 0 0 0 0 76123 1 0 0 0 0 75122 1 0 0 0 0 69120 1 0 0 0 0 66118 1 0 0 0 0 80125 1 0 0 0 0 78124 1 0 0 0 0 83128 1 0 0 0 0 26 94 1 1 0 0 0 12 89 1 0 0 0 0 13 90 1 0 0 0 0 18 93 1 0 0 0 0 17 92 1 0 0 0 0 15 91 1 0 0 0 0 M END 3D MOL for NP0025694 (Parameritannin A2)RDKit 3D 130143 0 0 0 0 0 0 0 0999 V2000 -2.3601 -4.2232 -5.1397 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6359 -3.5862 -4.1755 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0311 -3.7528 -2.8543 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3102 -3.1209 -1.8433 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6691 -3.3002 -0.5399 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2023 -2.3167 -2.1360 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1741 -2.1660 -3.4758 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5336 -2.8030 -4.4964 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2670 -1.4455 -3.8705 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8754 -0.5892 -2.8736 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2148 -0.1524 -3.4951 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1991 0.4701 -4.7673 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3689 0.9387 -5.3705 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5708 0.7955 -4.7027 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7123 1.2985 -5.2584 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6214 0.1664 -3.4637 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8482 0.0392 -2.8703 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4594 -0.3048 -2.8552 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1384 0.6500 -2.7441 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2946 0.8280 -1.6814 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2389 2.1200 -1.5055 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1599 2.3275 -0.4702 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4704 1.3017 0.4373 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8912 0.0368 0.2690 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0243 -0.2140 -0.8012 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5692 -1.5844 -1.0565 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0077 -1.3415 -1.5233 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7495 -2.5738 -1.5896 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1152 -1.0003 1.1314 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0045 -0.7997 2.2521 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4746 -1.7159 3.3718 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0861 -1.8449 3.5962 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4158 -2.6397 4.6322 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4719 -3.3096 5.4602 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0445 -4.0975 6.4923 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8429 -3.1890 5.2598 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7116 -3.8419 6.0868 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3504 -2.4057 4.2308 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3296 -1.2459 1.9124 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1709 -0.3289 1.3456 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4246 -0.8208 0.9785 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3580 0.0315 0.4076 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5719 -0.4866 0.0652 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0548 1.3691 0.1944 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7984 1.8547 0.5587 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5895 3.1789 0.2979 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8390 1.0211 1.1509 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4606 1.4945 1.5663 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9709 0.6644 2.7538 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7596 0.9633 3.9191 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7767 3.5358 -0.2705 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9066 4.3193 -1.4674 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5946 5.6177 -1.0660 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7144 6.0680 -1.7899 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3439 7.2685 -1.4554 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8557 8.0183 -0.3973 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4704 9.1939 -0.0756 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7534 7.5862 0.3336 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3273 8.3762 1.3650 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1181 6.3922 0.0094 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5393 4.5973 -2.1083 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6747 5.3359 -3.3449 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1592 3.2633 -2.4297 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6611 3.5476 -2.5721 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1823 3.9140 -3.8239 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3734 4.1788 -4.8964 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5491 4.0534 -4.0342 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4204 3.8904 -2.9653 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7693 3.9733 -3.1674 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9435 3.6527 -1.6740 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5609 3.4704 -1.4897 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0204 3.2773 -0.2416 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9323 2.7207 0.7196 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2247 2.5651 2.0562 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2550 3.4884 2.4928 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6328 3.3481 3.7378 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9850 2.2806 4.5521 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3962 2.0697 5.7673 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9480 1.3669 4.1349 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2846 0.3177 4.9421 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5684 1.4965 2.9002 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1915 3.5958 0.8267 C 0 0 2 0 0 0 0 0 0 0 0 0 3.8689 4.9580 1.1572 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9119 3.5616 -0.5198 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9875 -4.0018 -6.0096 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8883 -4.3797 -2.6306 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5518 -3.7058 -0.4997 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2135 -2.6761 -5.5258 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2515 0.6165 -5.2861 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3299 1.4286 -6.3382 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4185 1.0360 -4.6330 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7399 -0.4887 -2.0605 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5330 -0.7829 -1.8843 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6149 -2.1952 -0.1471 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5214 -0.7152 -0.7811 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3685 -3.1066 -2.3138 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6241 -1.3205 2.9577 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4903 -2.7112 4.7707 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9281 -4.1159 6.4729 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1369 -4.3341 6.7066 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4293 -2.3385 4.1085 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6731 -1.8652 1.1429 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1238 0.2301 -0.2897 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7744 2.0465 -0.2538 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6531 3.4001 0.4367 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5015 2.5377 1.9008 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9431 0.9502 2.9979 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5710 0.2782 4.5864 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5615 3.7842 -2.1701 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1108 5.4840 -2.6191 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2102 7.6132 -2.0126 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9723 9.5306 0.6955 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5676 7.9452 1.7922 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2596 6.0527 0.5820 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0815 5.1973 -1.4297 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0609 6.2045 -3.1156 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2068 2.9287 -3.4126 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5576 4.6051 -4.5554 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9149 4.2971 -5.0265 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9427 3.7553 -4.1024 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1985 1.7110 0.3727 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9868 4.3322 1.8605 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1135 4.0726 4.0469 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2916 2.7472 5.8944 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7410 0.4493 5.7460 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3195 0.7681 2.6073 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8639 3.2338 1.6123 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2844 5.2867 0.4502 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6275 4.3908 -0.5713 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4602 2.6162 -0.6152 H 0 0 0 0 0 0 0 0 0 0 0 0 29 24 1 0 8 2 2 0 49 50 1 0 23 22 1 0 30 31 1 1 2 3 1 0 31 32 2 0 21 20 1 0 32 33 1 0 3 4 2 0 33 34 2 0 20 25 2 0 34 36 1 0 6 7 2 0 36 38 2 0 38 31 1 0 25 24 1 0 42 43 1 0 24 23 2 0 45 46 1 0 2 1 1 0 34 35 1 0 26 27 1 0 36 37 1 0 42 44 2 0 61 62 1 0 52 53 1 0 4 5 1 0 20 19 1 0 44 45 1 0 58 59 1 0 45 47 2 0 56 57 1 0 63 64 1 0 64 71 2 0 40 41 2 0 70 68 2 0 41 42 1 0 68 67 1 0 40 47 1 0 67 65 2 0 65 64 1 0 70 71 1 0 27 28 1 0 26 6 1 0 27 10 1 0 53 60 2 0 10 9 1 0 60 58 1 0 70 84 1 0 71 72 1 0 72 73 1 0 73 82 1 0 82 84 1 0 40 39 1 0 47 48 1 0 74 81 2 0 48 49 1 0 81 79 1 0 49 30 1 0 79 77 2 0 30 39 1 0 77 76 1 0 9 7 1 0 76 75 2 0 75 74 1 0 73 74 1 0 30 29 1 0 68 69 1 0 48 23 1 0 65 66 1 0 21 22 2 0 79 80 1 0 58 56 2 0 77 78 1 0 6 4 1 0 82 83 1 0 56 55 1 0 10 19 1 0 7 8 1 0 10 11 1 6 55 54 2 0 11 12 2 0 54 53 1 0 12 13 1 0 21 63 1 0 13 14 2 0 22 51 1 0 14 16 1 0 51 52 1 0 16 18 2 0 18 11 1 0 52 61 1 0 16 17 1 0 61 63 1 0 14 15 1 0 26 25 1 0 27 95 1 1 8 88 1 0 3 86 1 0 1 85 1 0 5 87 1 0 28 96 1 0 60114 1 0 55111 1 0 54110 1 0 44104 1 0 41102 1 0 48106 1 1 49107 1 1 52109 1 6 61115 1 1 63117 1 6 50108 1 0 32 97 1 0 33 98 1 0 38101 1 0 43103 1 0 46105 1 0 35 99 1 0 37100 1 0 62116 1 0 59113 1 0 57112 1 0 67119 1 0 73121 1 6 82127 1 1 84129 1 0 84130 1 0 81126 1 0 76123 1 0 75122 1 0 69120 1 0 66118 1 0 80125 1 0 78124 1 0 83128 1 0 26 94 1 1 12 89 1 0 13 90 1 0 18 93 1 0 17 92 1 0 15 91 1 0 M END 3D SDF for NP0025694 (Parameritannin A2)Mrv1652306192119453D 130143 0 0 0 0 999 V2000 -2.3601 -4.2232 -5.1397 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6359 -3.5862 -4.1755 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0311 -3.7528 -2.8543 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3102 -3.1209 -1.8433 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6691 -3.3002 -0.5399 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2023 -2.3167 -2.1360 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1741 -2.1660 -3.4758 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5336 -2.8030 -4.4964 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2670 -1.4455 -3.8705 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8754 -0.5892 -2.8736 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2148 -0.1524 -3.4951 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1991 0.4701 -4.7673 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3689 0.9387 -5.3705 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5708 0.7955 -4.7027 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7123 1.2985 -5.2584 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6214 0.1664 -3.4637 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8482 0.0392 -2.8703 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4594 -0.3048 -2.8552 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1384 0.6500 -2.7441 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2946 0.8280 -1.6814 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2389 2.1200 -1.5055 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1599 2.3275 -0.4702 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4704 1.3017 0.4373 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8912 0.0368 0.2690 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0243 -0.2140 -0.8012 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5692 -1.5844 -1.0565 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0077 -1.3415 -1.5233 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7495 -2.5738 -1.5896 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1152 -1.0003 1.1314 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0045 -0.7997 2.2521 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4746 -1.7159 3.3718 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0861 -1.8449 3.5962 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4158 -2.6397 4.6322 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4719 -3.3096 5.4602 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0445 -4.0975 6.4923 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8429 -3.1890 5.2598 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7116 -3.8419 6.0868 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3504 -2.4057 4.2308 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3296 -1.2459 1.9124 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1709 -0.3289 1.3456 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4246 -0.8208 0.9785 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3580 0.0315 0.4076 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5719 -0.4866 0.0652 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0548 1.3691 0.1944 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7984 1.8547 0.5587 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5895 3.1789 0.2979 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8390 1.0211 1.1509 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4606 1.4945 1.5663 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9709 0.6644 2.7538 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7596 0.9633 3.9191 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7767 3.5358 -0.2705 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9066 4.3193 -1.4674 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5946 5.6177 -1.0660 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7144 6.0680 -1.7899 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3439 7.2685 -1.4554 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8557 8.0183 -0.3973 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4704 9.1939 -0.0756 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7534 7.5862 0.3336 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3273 8.3762 1.3650 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1181 6.3922 0.0094 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5393 4.5973 -2.1083 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6747 5.3359 -3.3449 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1592 3.2633 -2.4297 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6611 3.5476 -2.5721 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1823 3.9140 -3.8239 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3734 4.1788 -4.8964 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5491 4.0534 -4.0342 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4204 3.8904 -2.9653 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7693 3.9733 -3.1674 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9435 3.6527 -1.6740 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5609 3.4704 -1.4897 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0204 3.2773 -0.2416 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9323 2.7207 0.7196 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2247 2.5651 2.0562 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2550 3.4884 2.4928 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6328 3.3481 3.7378 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9850 2.2806 4.5521 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3962 2.0697 5.7673 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9480 1.3669 4.1349 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2846 0.3177 4.9421 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5684 1.4965 2.9002 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1915 3.5958 0.8267 C 0 0 2 0 0 0 0 0 0 0 0 0 3.8689 4.9580 1.1572 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9119 3.5616 -0.5198 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9875 -4.0018 -6.0096 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8883 -4.3797 -2.6306 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5518 -3.7058 -0.4997 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2135 -2.6761 -5.5258 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2515 0.6165 -5.2861 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3299 1.4286 -6.3382 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4185 1.0360 -4.6330 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7399 -0.4887 -2.0605 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5330 -0.7829 -1.8843 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6149 -2.1952 -0.1471 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5214 -0.7152 -0.7811 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3685 -3.1066 -2.3138 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6241 -1.3205 2.9577 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4903 -2.7112 4.7707 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9281 -4.1159 6.4729 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1369 -4.3341 6.7066 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4293 -2.3385 4.1085 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6731 -1.8652 1.1429 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1238 0.2301 -0.2897 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7744 2.0465 -0.2538 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6531 3.4001 0.4367 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5015 2.5377 1.9008 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9431 0.9502 2.9979 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5710 0.2782 4.5864 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5615 3.7842 -2.1701 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1108 5.4840 -2.6191 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2102 7.6132 -2.0126 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9723 9.5306 0.6955 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5676 7.9452 1.7922 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2596 6.0527 0.5820 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0815 5.1973 -1.4297 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0609 6.2045 -3.1156 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2068 2.9287 -3.4126 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5576 4.6051 -4.5554 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9149 4.2971 -5.0265 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9427 3.7553 -4.1024 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1985 1.7110 0.3727 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9868 4.3322 1.8605 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1135 4.0726 4.0469 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2916 2.7472 5.8944 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7410 0.4493 5.7460 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3195 0.7681 2.6073 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8639 3.2338 1.6123 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2844 5.2867 0.4502 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6275 4.3908 -0.5713 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4602 2.6162 -0.6152 H 0 0 0 0 0 0 0 0 0 0 0 0 29 24 1 0 0 0 0 8 2 2 0 0 0 0 49 50 1 0 0 0 0 23 22 1 0 0 0 0 30 31 1 1 0 0 0 2 3 1 0 0 0 0 31 32 2 0 0 0 0 21 20 1 0 0 0 0 32 33 1 0 0 0 0 3 4 2 0 0 0 0 33 34 2 0 0 0 0 20 25 2 0 0 0 0 34 36 1 0 0 0 0 6 7 2 0 0 0 0 36 38 2 0 0 0 0 38 31 1 0 0 0 0 25 24 1 0 0 0 0 42 43 1 0 0 0 0 24 23 2 0 0 0 0 45 46 1 0 0 0 0 2 1 1 0 0 0 0 34 35 1 0 0 0 0 26 27 1 0 0 0 0 36 37 1 0 0 0 0 42 44 2 0 0 0 0 61 62 1 0 0 0 0 52 53 1 0 0 0 0 4 5 1 0 0 0 0 20 19 1 0 0 0 0 44 45 1 0 0 0 0 58 59 1 0 0 0 0 45 47 2 0 0 0 0 56 57 1 0 0 0 0 63 64 1 0 0 0 0 64 71 2 0 0 0 0 40 41 2 0 0 0 0 70 68 2 0 0 0 0 41 42 1 0 0 0 0 68 67 1 0 0 0 0 40 47 1 0 0 0 0 67 65 2 0 0 0 0 65 64 1 0 0 0 0 70 71 1 0 0 0 0 27 28 1 0 0 0 0 26 6 1 0 0 0 0 27 10 1 0 0 0 0 53 60 2 0 0 0 0 10 9 1 0 0 0 0 60 58 1 0 0 0 0 70 84 1 0 0 0 0 71 72 1 0 0 0 0 72 73 1 0 0 0 0 73 82 1 0 0 0 0 82 84 1 0 0 0 0 40 39 1 0 0 0 0 47 48 1 0 0 0 0 74 81 2 0 0 0 0 48 49 1 0 0 0 0 81 79 1 0 0 0 0 49 30 1 0 0 0 0 79 77 2 0 0 0 0 30 39 1 0 0 0 0 77 76 1 0 0 0 0 9 7 1 0 0 0 0 76 75 2 0 0 0 0 75 74 1 0 0 0 0 73 74 1 0 0 0 0 30 29 1 0 0 0 0 68 69 1 0 0 0 0 48 23 1 0 0 0 0 65 66 1 0 0 0 0 21 22 2 0 0 0 0 79 80 1 0 0 0 0 58 56 2 0 0 0 0 77 78 1 0 0 0 0 6 4 1 0 0 0 0 82 83 1 0 0 0 0 56 55 1 0 0 0 0 10 19 1 0 0 0 0 7 8 1 0 0 0 0 10 11 1 6 0 0 0 55 54 2 0 0 0 0 11 12 2 0 0 0 0 54 53 1 0 0 0 0 12 13 1 0 0 0 0 21 63 1 0 0 0 0 13 14 2 0 0 0 0 22 51 1 0 0 0 0 14 16 1 0 0 0 0 51 52 1 0 0 0 0 16 18 2 0 0 0 0 18 11 1 0 0 0 0 52 61 1 0 0 0 0 16 17 1 0 0 0 0 61 63 1 0 0 0 0 14 15 1 0 0 0 0 26 25 1 0 0 0 0 27 95 1 1 0 0 0 8 88 1 0 0 0 0 3 86 1 0 0 0 0 1 85 1 0 0 0 0 5 87 1 0 0 0 0 28 96 1 0 0 0 0 60114 1 0 0 0 0 55111 1 0 0 0 0 54110 1 0 0 0 0 44104 1 0 0 0 0 41102 1 0 0 0 0 48106 1 1 0 0 0 49107 1 1 0 0 0 52109 1 6 0 0 0 61115 1 1 0 0 0 63117 1 6 0 0 0 50108 1 0 0 0 0 32 97 1 0 0 0 0 33 98 1 0 0 0 0 38101 1 0 0 0 0 43103 1 0 0 0 0 46105 1 0 0 0 0 35 99 1 0 0 0 0 37100 1 0 0 0 0 62116 1 0 0 0 0 59113 1 0 0 0 0 57112 1 0 0 0 0 67119 1 0 0 0 0 73121 1 6 0 0 0 82127 1 1 0 0 0 84129 1 0 0 0 0 84130 1 0 0 0 0 81126 1 0 0 0 0 76123 1 0 0 0 0 75122 1 0 0 0 0 69120 1 0 0 0 0 66118 1 0 0 0 0 80125 1 0 0 0 0 78124 1 0 0 0 0 83128 1 0 0 0 0 26 94 1 1 0 0 0 12 89 1 0 0 0 0 13 90 1 0 0 0 0 18 93 1 0 0 0 0 17 92 1 0 0 0 0 15 91 1 0 0 0 0 M END > <DATABASE_ID> NP0025694 > <DATABASE_NAME> NP-MRD > <SMILES> [H]OC1=C([H])C(O[H])=C2C(O[C@]3(OC4=C(C5=C(C6=C4[C@@]4([H])C7=C(O[C@](O6)(C6=C([H])C([H])=C(O[H])C(O[H])=C6[H])[C@]4([H])O[H])C([H])=C(O[H])C([H])=C7O[H])[C@]([H])(C4=C6O[C@]([H])(C7=C([H])C(O[H])=C(O[H])C([H])=C7[H])[C@]([H])(O[H])C([H])([H])C6=C(O[H])C([H])=C4O[H])[C@@]([H])(O[H])[C@@]([H])(O5)C4=C([H])C(O[H])=C(O[H])C([H])=C4[H])[C@]2([H])[C@@]3([H])O[H])C2=C([H])C([H])=C(O[H])C(O[H])=C2[H])=C1[H] > <INCHI_IDENTIFIER> InChI=1S/C60H46O24/c61-23-13-35(72)41-39(15-23)81-59(21-3-7-28(65)33(70)11-21)57(77)45(41)48-54-47(55-49(56(48)84-59)46-42-36(73)14-24(62)16-40(42)82-60(83-55,58(46)78)22-4-8-29(66)34(71)12-22)44(50(76)52(80-54)20-2-6-27(64)32(69)10-20)43-37(74)18-30(67)25-17-38(75)51(79-53(25)43)19-1-5-26(63)31(68)9-19/h1-16,18,38,44-46,50-52,57-58,61-78H,17H2/t38-,44+,45-,46-,50-,51-,52+,57-,58-,59+,60+/m1/s1 > <INCHI_KEY> ZEYQBFDUFXKGFS-KSKVQZIMSA-N > <FORMULA> C60H46O24 > <MOLECULAR_WEIGHT> 1151.004 > <EXACT_MASS> 1150.237902361 > <JCHEM_ACCEPTOR_COUNT> 24 > <JCHEM_ATOM_COUNT> 130 > <JCHEM_AVERAGE_POLARIZABILITY> 110.88346090544798 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 18 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (1R,5S,13R,17S,18R,19S,23S,31R,32R)-5,17,23-tris(3,4-dihydroxyphenyl)-19-[(2R,3R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-8-yl]-4,6,16,22,24-pentaoxaoctacyclo[21.7.1.1^{5,13}.0^{2,21}.0^{3,14}.0^{7,12}.0^{15,20}.0^{25,30}]dotriaconta-2(21),3(14),7,9,11,15(20),25(30),26,28-nonaene-9,11,18,27,29,31,32-heptol > <ALOGPS_LOGP> 4.15 > <JCHEM_LOGP> 6.706595176333332 > <ALOGPS_LOGS> -3.45 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 14 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 8.959472190391372 > <JCHEM_PKA_STRONGEST_ACIDIC> 8.560390075574924 > <JCHEM_PKA_STRONGEST_BASIC> -5.217562265783298 > <JCHEM_POLAR_SURFACE_AREA> 419.5200000000001 > <JCHEM_REFRACTIVITY> 286.90119999999996 > <JCHEM_ROTATABLE_BOND_COUNT> 5 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 4.11e-01 g/l > <JCHEM_TRADITIONAL_IUPAC> (1R,5S,13R,17S,18R,19S,23S,31R,32R)-5,17,23-tris(3,4-dihydroxyphenyl)-19-[(2R,3R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-8-yl]-4,6,16,22,24-pentaoxaoctacyclo[21.7.1.1^{5,13}.0^{2,21}.0^{3,14}.0^{7,12}.0^{15,20}.0^{25,30}]dotriaconta-2(21),3(14),7,9,11,15(20),25(30),26,28-nonaene-9,11,18,27,29,31,32-heptol > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0025694 (Parameritannin A2)RDKit 3D 130143 0 0 0 0 0 0 0 0999 V2000 -2.3601 -4.2232 -5.1397 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6359 -3.5862 -4.1755 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0311 -3.7528 -2.8543 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3102 -3.1209 -1.8433 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6691 -3.3002 -0.5399 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2023 -2.3167 -2.1360 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1741 -2.1660 -3.4758 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5336 -2.8030 -4.4964 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2670 -1.4455 -3.8705 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8754 -0.5892 -2.8736 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2148 -0.1524 -3.4951 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1991 0.4701 -4.7673 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3689 0.9387 -5.3705 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5708 0.7955 -4.7027 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7123 1.2985 -5.2584 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6214 0.1664 -3.4637 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8482 0.0392 -2.8703 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4594 -0.3048 -2.8552 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1384 0.6500 -2.7441 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2946 0.8280 -1.6814 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2389 2.1200 -1.5055 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1599 2.3275 -0.4702 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4704 1.3017 0.4373 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8912 0.0368 0.2690 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0243 -0.2140 -0.8012 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5692 -1.5844 -1.0565 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0077 -1.3415 -1.5233 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7495 -2.5738 -1.5896 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1152 -1.0003 1.1314 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0045 -0.7997 2.2521 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4746 -1.7159 3.3718 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0861 -1.8449 3.5962 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4158 -2.6397 4.6322 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4719 -3.3096 5.4602 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0445 -4.0975 6.4923 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8429 -3.1890 5.2598 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7116 -3.8419 6.0868 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3504 -2.4057 4.2308 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3296 -1.2459 1.9124 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1709 -0.3289 1.3456 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4246 -0.8208 0.9785 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3580 0.0315 0.4076 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5719 -0.4866 0.0652 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0548 1.3691 0.1944 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7984 1.8547 0.5587 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5895 3.1789 0.2979 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8390 1.0211 1.1509 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4606 1.4945 1.5663 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9709 0.6644 2.7538 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7596 0.9633 3.9191 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7767 3.5358 -0.2705 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9066 4.3193 -1.4674 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5946 5.6177 -1.0660 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7144 6.0680 -1.7899 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3439 7.2685 -1.4554 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8557 8.0183 -0.3973 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4704 9.1939 -0.0756 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7534 7.5862 0.3336 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3273 8.3762 1.3650 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1181 6.3922 0.0094 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5393 4.5973 -2.1083 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6747 5.3359 -3.3449 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1592 3.2633 -2.4297 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6611 3.5476 -2.5721 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1823 3.9140 -3.8239 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3734 4.1788 -4.8964 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5491 4.0534 -4.0342 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4204 3.8904 -2.9653 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7693 3.9733 -3.1674 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9435 3.6527 -1.6740 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5609 3.4704 -1.4897 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0204 3.2773 -0.2416 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9323 2.7207 0.7196 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2247 2.5651 2.0562 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2550 3.4884 2.4928 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6328 3.3481 3.7378 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9850 2.2806 4.5521 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3962 2.0697 5.7673 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9480 1.3669 4.1349 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2846 0.3177 4.9421 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5684 1.4965 2.9002 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1915 3.5958 0.8267 C 0 0 2 0 0 0 0 0 0 0 0 0 3.8689 4.9580 1.1572 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9119 3.5616 -0.5198 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9875 -4.0018 -6.0096 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8883 -4.3797 -2.6306 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5518 -3.7058 -0.4997 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2135 -2.6761 -5.5258 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2515 0.6165 -5.2861 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3299 1.4286 -6.3382 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4185 1.0360 -4.6330 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7399 -0.4887 -2.0605 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5330 -0.7829 -1.8843 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6149 -2.1952 -0.1471 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5214 -0.7152 -0.7811 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3685 -3.1066 -2.3138 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6241 -1.3205 2.9577 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4903 -2.7112 4.7707 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9281 -4.1159 6.4729 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1369 -4.3341 6.7066 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4293 -2.3385 4.1085 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6731 -1.8652 1.1429 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1238 0.2301 -0.2897 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7744 2.0465 -0.2538 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6531 3.4001 0.4367 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5015 2.5377 1.9008 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9431 0.9502 2.9979 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5710 0.2782 4.5864 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5615 3.7842 -2.1701 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1108 5.4840 -2.6191 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2102 7.6132 -2.0126 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9723 9.5306 0.6955 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5676 7.9452 1.7922 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2596 6.0527 0.5820 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0815 5.1973 -1.4297 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0609 6.2045 -3.1156 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2068 2.9287 -3.4126 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5576 4.6051 -4.5554 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9149 4.2971 -5.0265 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9427 3.7553 -4.1024 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1985 1.7110 0.3727 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9868 4.3322 1.8605 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1135 4.0726 4.0469 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2916 2.7472 5.8944 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7410 0.4493 5.7460 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3195 0.7681 2.6073 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8639 3.2338 1.6123 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2844 5.2867 0.4502 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6275 4.3908 -0.5713 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4602 2.6162 -0.6152 H 0 0 0 0 0 0 0 0 0 0 0 0 29 24 1 0 8 2 2 0 49 50 1 0 23 22 1 0 30 31 1 1 2 3 1 0 31 32 2 0 21 20 1 0 32 33 1 0 3 4 2 0 33 34 2 0 20 25 2 0 34 36 1 0 6 7 2 0 36 38 2 0 38 31 1 0 25 24 1 0 42 43 1 0 24 23 2 0 45 46 1 0 2 1 1 0 34 35 1 0 26 27 1 0 36 37 1 0 42 44 2 0 61 62 1 0 52 53 1 0 4 5 1 0 20 19 1 0 44 45 1 0 58 59 1 0 45 47 2 0 56 57 1 0 63 64 1 0 64 71 2 0 40 41 2 0 70 68 2 0 41 42 1 0 68 67 1 0 40 47 1 0 67 65 2 0 65 64 1 0 70 71 1 0 27 28 1 0 26 6 1 0 27 10 1 0 53 60 2 0 10 9 1 0 60 58 1 0 70 84 1 0 71 72 1 0 72 73 1 0 73 82 1 0 82 84 1 0 40 39 1 0 47 48 1 0 74 81 2 0 48 49 1 0 81 79 1 0 49 30 1 0 79 77 2 0 30 39 1 0 77 76 1 0 9 7 1 0 76 75 2 0 75 74 1 0 73 74 1 0 30 29 1 0 68 69 1 0 48 23 1 0 65 66 1 0 21 22 2 0 79 80 1 0 58 56 2 0 77 78 1 0 6 4 1 0 82 83 1 0 56 55 1 0 10 19 1 0 7 8 1 0 10 11 1 6 55 54 2 0 11 12 2 0 54 53 1 0 12 13 1 0 21 63 1 0 13 14 2 0 22 51 1 0 14 16 1 0 51 52 1 0 16 18 2 0 18 11 1 0 52 61 1 0 16 17 1 0 61 63 1 0 14 15 1 0 26 25 1 0 27 95 1 1 8 88 1 0 3 86 1 0 1 85 1 0 5 87 1 0 28 96 1 0 60114 1 0 55111 1 0 54110 1 0 44104 1 0 41102 1 0 48106 1 1 49107 1 1 52109 1 6 61115 1 1 63117 1 6 50108 1 0 32 97 1 0 33 98 1 0 38101 1 0 43103 1 0 46105 1 0 35 99 1 0 37100 1 0 62116 1 0 59113 1 0 57112 1 0 67119 1 0 73121 1 6 82127 1 1 84129 1 0 84130 1 0 81126 1 0 76123 1 0 75122 1 0 69120 1 0 66118 1 0 80125 1 0 78124 1 0 83128 1 0 26 94 1 1 12 89 1 0 13 90 1 0 18 93 1 0 17 92 1 0 15 91 1 0 M END PDB for NP0025694 (Parameritannin A2)HEADER PROTEIN 19-JUN-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 19-JUN-21 0 HETATM 1 O UNK 0 -2.360 -4.223 -5.140 0.00 0.00 O+0 HETATM 2 C UNK 0 -1.636 -3.586 -4.176 0.00 0.00 C+0 HETATM 3 C UNK 0 -2.031 -3.753 -2.854 0.00 0.00 C+0 HETATM 4 C UNK 0 -1.310 -3.121 -1.843 0.00 0.00 C+0 HETATM 5 O UNK 0 -1.669 -3.300 -0.540 0.00 0.00 O+0 HETATM 6 C UNK 0 -0.202 -2.317 -2.136 0.00 0.00 C+0 HETATM 7 C UNK 0 0.174 -2.166 -3.476 0.00 0.00 C+0 HETATM 8 C UNK 0 -0.534 -2.803 -4.496 0.00 0.00 C+0 HETATM 9 O UNK 0 1.267 -1.446 -3.870 0.00 0.00 O+0 HETATM 10 C UNK 0 1.875 -0.589 -2.874 0.00 0.00 C+0 HETATM 11 C UNK 0 3.215 -0.152 -3.495 0.00 0.00 C+0 HETATM 12 C UNK 0 3.199 0.470 -4.767 0.00 0.00 C+0 HETATM 13 C UNK 0 4.369 0.939 -5.370 0.00 0.00 C+0 HETATM 14 C UNK 0 5.571 0.796 -4.703 0.00 0.00 C+0 HETATM 15 O UNK 0 6.712 1.299 -5.258 0.00 0.00 O+0 HETATM 16 C UNK 0 5.621 0.166 -3.464 0.00 0.00 C+0 HETATM 17 O UNK 0 6.848 0.039 -2.870 0.00 0.00 O+0 HETATM 18 C UNK 0 4.459 -0.305 -2.855 0.00 0.00 C+0 HETATM 19 O UNK 0 1.138 0.650 -2.744 0.00 0.00 O+0 HETATM 20 C UNK 0 0.295 0.828 -1.681 0.00 0.00 C+0 HETATM 21 C UNK 0 -0.239 2.120 -1.506 0.00 0.00 C+0 HETATM 22 C UNK 0 -1.160 2.328 -0.470 0.00 0.00 C+0 HETATM 23 C UNK 0 -1.470 1.302 0.437 0.00 0.00 C+0 HETATM 24 C UNK 0 -0.891 0.037 0.269 0.00 0.00 C+0 HETATM 25 C UNK 0 -0.024 -0.214 -0.801 0.00 0.00 C+0 HETATM 26 C UNK 0 0.569 -1.584 -1.056 0.00 0.00 C+0 HETATM 27 C UNK 0 2.008 -1.341 -1.523 0.00 0.00 C+0 HETATM 28 O UNK 0 2.749 -2.574 -1.590 0.00 0.00 O+0 HETATM 29 O UNK 0 -1.115 -1.000 1.131 0.00 0.00 O+0 HETATM 30 C UNK 0 -2.005 -0.800 2.252 0.00 0.00 C+0 HETATM 31 C UNK 0 -1.475 -1.716 3.372 0.00 0.00 C+0 HETATM 32 C UNK 0 -0.086 -1.845 3.596 0.00 0.00 C+0 HETATM 33 C UNK 0 0.416 -2.640 4.632 0.00 0.00 C+0 HETATM 34 C UNK 0 -0.472 -3.310 5.460 0.00 0.00 C+0 HETATM 35 O UNK 0 -0.045 -4.098 6.492 0.00 0.00 O+0 HETATM 36 C UNK 0 -1.843 -3.189 5.260 0.00 0.00 C+0 HETATM 37 O UNK 0 -2.712 -3.842 6.087 0.00 0.00 O+0 HETATM 38 C UNK 0 -2.350 -2.406 4.231 0.00 0.00 C+0 HETATM 39 O UNK 0 -3.330 -1.246 1.912 0.00 0.00 O+0 HETATM 40 C UNK 0 -4.171 -0.329 1.346 0.00 0.00 C+0 HETATM 41 C UNK 0 -5.425 -0.821 0.979 0.00 0.00 C+0 HETATM 42 C UNK 0 -6.358 0.032 0.408 0.00 0.00 C+0 HETATM 43 O UNK 0 -7.572 -0.487 0.065 0.00 0.00 O+0 HETATM 44 C UNK 0 -6.055 1.369 0.194 0.00 0.00 C+0 HETATM 45 C UNK 0 -4.798 1.855 0.559 0.00 0.00 C+0 HETATM 46 O UNK 0 -4.590 3.179 0.298 0.00 0.00 O+0 HETATM 47 C UNK 0 -3.839 1.021 1.151 0.00 0.00 C+0 HETATM 48 C UNK 0 -2.461 1.494 1.566 0.00 0.00 C+0 HETATM 49 C UNK 0 -1.971 0.664 2.754 0.00 0.00 C+0 HETATM 50 O UNK 0 -2.760 0.963 3.919 0.00 0.00 O+0 HETATM 51 O UNK 0 -1.777 3.536 -0.271 0.00 0.00 O+0 HETATM 52 C UNK 0 -1.907 4.319 -1.467 0.00 0.00 C+0 HETATM 53 C UNK 0 -2.595 5.618 -1.066 0.00 0.00 C+0 HETATM 54 C UNK 0 -3.714 6.068 -1.790 0.00 0.00 C+0 HETATM 55 C UNK 0 -4.344 7.269 -1.455 0.00 0.00 C+0 HETATM 56 C UNK 0 -3.856 8.018 -0.397 0.00 0.00 C+0 HETATM 57 O UNK 0 -4.470 9.194 -0.076 0.00 0.00 O+0 HETATM 58 C UNK 0 -2.753 7.586 0.334 0.00 0.00 C+0 HETATM 59 O UNK 0 -2.327 8.376 1.365 0.00 0.00 O+0 HETATM 60 C UNK 0 -2.118 6.392 0.009 0.00 0.00 C+0 HETATM 61 C UNK 0 -0.539 4.597 -2.108 0.00 0.00 C+0 HETATM 62 O UNK 0 -0.675 5.336 -3.345 0.00 0.00 O+0 HETATM 63 C UNK 0 0.159 3.263 -2.430 0.00 0.00 C+0 HETATM 64 C UNK 0 1.661 3.548 -2.572 0.00 0.00 C+0 HETATM 65 C UNK 0 2.182 3.914 -3.824 0.00 0.00 C+0 HETATM 66 O UNK 0 1.373 4.179 -4.896 0.00 0.00 O+0 HETATM 67 C UNK 0 3.549 4.053 -4.034 0.00 0.00 C+0 HETATM 68 C UNK 0 4.420 3.890 -2.965 0.00 0.00 C+0 HETATM 69 O UNK 0 5.769 3.973 -3.167 0.00 0.00 O+0 HETATM 70 C UNK 0 3.943 3.653 -1.674 0.00 0.00 C+0 HETATM 71 C UNK 0 2.561 3.470 -1.490 0.00 0.00 C+0 HETATM 72 O UNK 0 2.020 3.277 -0.242 0.00 0.00 O+0 HETATM 73 C UNK 0 2.932 2.721 0.720 0.00 0.00 C+0 HETATM 74 C UNK 0 2.225 2.565 2.056 0.00 0.00 C+0 HETATM 75 C UNK 0 1.255 3.488 2.493 0.00 0.00 C+0 HETATM 76 C UNK 0 0.633 3.348 3.738 0.00 0.00 C+0 HETATM 77 C UNK 0 0.985 2.281 4.552 0.00 0.00 C+0 HETATM 78 O UNK 0 0.396 2.070 5.767 0.00 0.00 O+0 HETATM 79 C UNK 0 1.948 1.367 4.135 0.00 0.00 C+0 HETATM 80 O UNK 0 2.285 0.318 4.942 0.00 0.00 O+0 HETATM 81 C UNK 0 2.568 1.496 2.900 0.00 0.00 C+0 HETATM 82 C UNK 0 4.191 3.596 0.827 0.00 0.00 C+0 HETATM 83 O UNK 0 3.869 4.958 1.157 0.00 0.00 O+0 HETATM 84 C UNK 0 4.912 3.562 -0.520 0.00 0.00 C+0 HETATM 85 H UNK 0 -1.988 -4.002 -6.010 0.00 0.00 H+0 HETATM 86 H UNK 0 -2.888 -4.380 -2.631 0.00 0.00 H+0 HETATM 87 H UNK 0 -2.552 -3.706 -0.500 0.00 0.00 H+0 HETATM 88 H UNK 0 -0.214 -2.676 -5.526 0.00 0.00 H+0 HETATM 89 H UNK 0 2.252 0.617 -5.286 0.00 0.00 H+0 HETATM 90 H UNK 0 4.330 1.429 -6.338 0.00 0.00 H+0 HETATM 91 H UNK 0 7.418 1.036 -4.633 0.00 0.00 H+0 HETATM 92 H UNK 0 6.740 -0.489 -2.061 0.00 0.00 H+0 HETATM 93 H UNK 0 4.533 -0.783 -1.884 0.00 0.00 H+0 HETATM 94 H UNK 0 0.615 -2.195 -0.147 0.00 0.00 H+0 HETATM 95 H UNK 0 2.521 -0.715 -0.781 0.00 0.00 H+0 HETATM 96 H UNK 0 2.369 -3.107 -2.314 0.00 0.00 H+0 HETATM 97 H UNK 0 0.624 -1.321 2.958 0.00 0.00 H+0 HETATM 98 H UNK 0 1.490 -2.711 4.771 0.00 0.00 H+0 HETATM 99 H UNK 0 0.928 -4.116 6.473 0.00 0.00 H+0 HETATM 100 H UNK 0 -2.137 -4.334 6.707 0.00 0.00 H+0 HETATM 101 H UNK 0 -3.429 -2.338 4.109 0.00 0.00 H+0 HETATM 102 H UNK 0 -5.673 -1.865 1.143 0.00 0.00 H+0 HETATM 103 H UNK 0 -8.124 0.230 -0.290 0.00 0.00 H+0 HETATM 104 H UNK 0 -6.774 2.046 -0.254 0.00 0.00 H+0 HETATM 105 H UNK 0 -3.653 3.400 0.437 0.00 0.00 H+0 HETATM 106 H UNK 0 -2.502 2.538 1.901 0.00 0.00 H+0 HETATM 107 H UNK 0 -0.943 0.950 2.998 0.00 0.00 H+0 HETATM 108 H UNK 0 -2.571 0.278 4.586 0.00 0.00 H+0 HETATM 109 H UNK 0 -2.562 3.784 -2.170 0.00 0.00 H+0 HETATM 110 H UNK 0 -4.111 5.484 -2.619 0.00 0.00 H+0 HETATM 111 H UNK 0 -5.210 7.613 -2.013 0.00 0.00 H+0 HETATM 112 H UNK 0 -3.972 9.531 0.696 0.00 0.00 H+0 HETATM 113 H UNK 0 -1.568 7.945 1.792 0.00 0.00 H+0 HETATM 114 H UNK 0 -1.260 6.053 0.582 0.00 0.00 H+0 HETATM 115 H UNK 0 0.082 5.197 -1.430 0.00 0.00 H+0 HETATM 116 H UNK 0 -1.061 6.205 -3.116 0.00 0.00 H+0 HETATM 117 H UNK 0 -0.207 2.929 -3.413 0.00 0.00 H+0 HETATM 118 H UNK 0 0.558 4.605 -4.555 0.00 0.00 H+0 HETATM 119 H UNK 0 3.915 4.297 -5.027 0.00 0.00 H+0 HETATM 120 H UNK 0 5.943 3.755 -4.102 0.00 0.00 H+0 HETATM 121 H UNK 0 3.199 1.711 0.373 0.00 0.00 H+0 HETATM 122 H UNK 0 0.987 4.332 1.861 0.00 0.00 H+0 HETATM 123 H UNK 0 -0.114 4.073 4.047 0.00 0.00 H+0 HETATM 124 H UNK 0 -0.292 2.747 5.894 0.00 0.00 H+0 HETATM 125 H UNK 0 1.741 0.449 5.746 0.00 0.00 H+0 HETATM 126 H UNK 0 3.320 0.768 2.607 0.00 0.00 H+0 HETATM 127 H UNK 0 4.864 3.234 1.612 0.00 0.00 H+0 HETATM 128 H UNK 0 3.284 5.287 0.450 0.00 0.00 H+0 HETATM 129 H UNK 0 5.628 4.391 -0.571 0.00 0.00 H+0 HETATM 130 H UNK 0 5.460 2.616 -0.615 0.00 0.00 H+0 CONECT 1 2 85 CONECT 2 8 3 1 CONECT 3 2 4 86 CONECT 4 3 5 6 CONECT 5 4 87 CONECT 6 7 26 4 CONECT 7 6 9 8 CONECT 8 2 7 88 CONECT 9 10 7 CONECT 10 27 9 19 11 CONECT 11 10 12 18 CONECT 12 11 13 89 CONECT 13 12 14 90 CONECT 14 13 16 15 CONECT 15 14 91 CONECT 16 14 18 17 CONECT 17 16 92 CONECT 18 16 11 93 CONECT 19 20 10 CONECT 20 21 25 19 CONECT 21 20 22 63 CONECT 22 23 21 51 CONECT 23 22 24 48 CONECT 24 29 25 23 CONECT 25 20 24 26 CONECT 26 27 6 25 94 CONECT 27 26 28 10 95 CONECT 28 27 96 CONECT 29 24 30 CONECT 30 31 49 39 29 CONECT 31 30 32 38 CONECT 32 31 33 97 CONECT 33 32 34 98 CONECT 34 33 36 35 CONECT 35 34 99 CONECT 36 34 38 37 CONECT 37 36 100 CONECT 38 36 31 101 CONECT 39 40 30 CONECT 40 41 47 39 CONECT 41 40 42 102 CONECT 42 43 44 41 CONECT 43 42 103 CONECT 44 42 45 104 CONECT 45 46 44 47 CONECT 46 45 105 CONECT 47 45 40 48 CONECT 48 47 49 23 106 CONECT 49 50 48 30 107 CONECT 50 49 108 CONECT 51 22 52 CONECT 52 53 51 61 109 CONECT 53 52 60 54 CONECT 54 55 53 110 CONECT 55 56 54 111 CONECT 56 57 58 55 CONECT 57 56 112 CONECT 58 59 60 56 CONECT 59 58 113 CONECT 60 53 58 114 CONECT 61 62 52 63 115 CONECT 62 61 116 CONECT 63 64 21 61 117 CONECT 64 63 71 65 CONECT 65 67 64 66 CONECT 66 65 118 CONECT 67 68 65 119 CONECT 68 70 67 69 CONECT 69 68 120 CONECT 70 68 71 84 CONECT 71 64 70 72 CONECT 72 71 73 CONECT 73 72 82 74 121 CONECT 74 81 75 73 CONECT 75 76 74 122 CONECT 76 77 75 123 CONECT 77 79 76 78 CONECT 78 77 124 CONECT 79 81 77 80 CONECT 80 79 125 CONECT 81 74 79 126 CONECT 82 73 84 83 127 CONECT 83 82 128 CONECT 84 70 82 129 130 CONECT 85 1 CONECT 86 3 CONECT 87 5 CONECT 88 8 CONECT 89 12 CONECT 90 13 CONECT 91 15 CONECT 92 17 CONECT 93 18 CONECT 94 26 CONECT 95 27 CONECT 96 28 CONECT 97 32 CONECT 98 33 CONECT 99 35 CONECT 100 37 CONECT 101 38 CONECT 102 41 CONECT 103 43 CONECT 104 44 CONECT 105 46 CONECT 106 48 CONECT 107 49 CONECT 108 50 CONECT 109 52 CONECT 110 54 CONECT 111 55 CONECT 112 57 CONECT 113 59 CONECT 114 60 CONECT 115 61 CONECT 116 62 CONECT 117 63 CONECT 118 66 CONECT 119 67 CONECT 120 69 CONECT 121 73 CONECT 122 75 CONECT 123 76 CONECT 124 78 CONECT 125 80 CONECT 126 81 CONECT 127 82 CONECT 128 83 CONECT 129 84 CONECT 130 84 MASTER 0 0 0 0 0 0 0 0 130 0 286 0 END SMILES for NP0025694 (Parameritannin A2)[H]OC1=C([H])C(O[H])=C2C(O[C@]3(OC4=C(C5=C(C6=C4[C@@]4([H])C7=C(O[C@](O6)(C6=C([H])C([H])=C(O[H])C(O[H])=C6[H])[C@]4([H])O[H])C([H])=C(O[H])C([H])=C7O[H])[C@]([H])(C4=C6O[C@]([H])(C7=C([H])C(O[H])=C(O[H])C([H])=C7[H])[C@]([H])(O[H])C([H])([H])C6=C(O[H])C([H])=C4O[H])[C@@]([H])(O[H])[C@@]([H])(O5)C4=C([H])C(O[H])=C(O[H])C([H])=C4[H])[C@]2([H])[C@@]3([H])O[H])C2=C([H])C([H])=C(O[H])C(O[H])=C2[H])=C1[H] INCHI for NP0025694 (Parameritannin A2)InChI=1S/C60H46O24/c61-23-13-35(72)41-39(15-23)81-59(21-3-7-28(65)33(70)11-21)57(77)45(41)48-54-47(55-49(56(48)84-59)46-42-36(73)14-24(62)16-40(42)82-60(83-55,58(46)78)22-4-8-29(66)34(71)12-22)44(50(76)52(80-54)20-2-6-27(64)32(69)10-20)43-37(74)18-30(67)25-17-38(75)51(79-53(25)43)19-1-5-26(63)31(68)9-19/h1-16,18,38,44-46,50-52,57-58,61-78H,17H2/t38-,44+,45-,46-,50-,51-,52+,57-,58-,59+,60+/m1/s1 3D Structure for NP0025694 (Parameritannin A2) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C60H46O24 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 1151.0040 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 1150.23790 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (1R,5S,13R,17S,18R,19S,23S,31R,32R)-5,17,23-tris(3,4-dihydroxyphenyl)-19-[(2R,3R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-8-yl]-4,6,16,22,24-pentaoxaoctacyclo[21.7.1.1^{5,13}.0^{2,21}.0^{3,14}.0^{7,12}.0^{15,20}.0^{25,30}]dotriaconta-2(21),3(14),7,9,11,15(20),25(30),26,28-nonaene-9,11,18,27,29,31,32-heptol | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (1R,5S,13R,17S,18R,19S,23S,31R,32R)-5,17,23-tris(3,4-dihydroxyphenyl)-19-[(2R,3R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-8-yl]-4,6,16,22,24-pentaoxaoctacyclo[21.7.1.1^{5,13}.0^{2,21}.0^{3,14}.0^{7,12}.0^{15,20}.0^{25,30}]dotriaconta-2(21),3(14),7,9,11,15(20),25(30),26,28-nonaene-9,11,18,27,29,31,32-heptol | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | [H]OC1=C([H])C(O[H])=C2C(O[C@]3(OC4=C(C5=C(C6=C4[C@@]4([H])C7=C(O[C@](O6)(C6=C([H])C([H])=C(O[H])C(O[H])=C6[H])[C@]4([H])O[H])C([H])=C(O[H])C([H])=C7O[H])[C@]([H])(C4=C6O[C@]([H])(C7=C([H])C(O[H])=C(O[H])C([H])=C7[H])[C@]([H])(O[H])C([H])([H])C6=C(O[H])C([H])=C4O[H])[C@@]([H])(O[H])[C@@]([H])(O5)C4=C([H])C(O[H])=C(O[H])C([H])=C4[H])[C@]2([H])[C@@]3([H])O[H])C2=C([H])C([H])=C(O[H])C(O[H])=C2[H])=C1[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C60H46O24/c61-23-13-35(72)41-39(15-23)81-59(21-3-7-28(65)33(70)11-21)57(77)45(41)48-54-47(55-49(56(48)84-59)46-42-36(73)14-24(62)16-40(42)82-60(83-55,58(46)78)22-4-8-29(66)34(71)12-22)44(50(76)52(80-54)20-2-6-27(64)32(69)10-20)43-37(74)18-30(67)25-17-38(75)51(79-53(25)43)19-1-5-26(63)31(68)9-19/h1-16,18,38,44-46,50-52,57-58,61-78H,17H2/t38-,44+,45-,46-,50-,51-,52+,57-,58-,59+,60+/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | ZEYQBFDUFXKGFS-KSKVQZIMSA-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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