Showing NP-Card for GGL.3 (NP0003307)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2020-12-09 00:32:57 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-07-15 16:46:05 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0003307 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | GGL.3 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | GGL.3 is found in Microbacterium sp. It was first documented in 2000 (PMID: 10843572). Based on a literature review very few articles have been published on 3-{[4-({6-[(acetyloxy)methyl]-3,4,5-trihydroxyoxan-2-yl}oxy)-3,5-dihydroxy-6-{[(13-methyltetradecanoyl)oxy]methyl}oxan-2-yl]oxy}-2-hydroxypropyl 13-methyltetradecanoate. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0003307 (GGL.3)Mrv1652307012117083D 149150 0 0 0 0 999 V2000 -1.2498 6.6477 -2.9197 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6281 6.8867 -2.4854 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4818 7.3003 -3.3442 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1094 6.7082 -1.2154 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4973 6.9876 -0.9251 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.6545 6.7138 0.5742 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.3013 5.4159 0.7609 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9490 5.0155 2.0251 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3227 3.7764 1.8713 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8286 2.7866 2.7070 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.6033 1.8438 1.7487 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.7446 2.5348 1.2913 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6404 1.7180 0.5978 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.0040 0.6745 -0.3808 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.7567 -0.6636 0.0270 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0177 -1.6407 -0.8886 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4460 -1.2777 -2.0469 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8516 -3.0871 -0.6574 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.5272 -3.8956 -1.8530 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2010 -3.7299 -2.4803 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8633 -2.3599 -2.9759 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4534 -2.3851 -3.5811 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0540 -1.0353 -4.1028 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3928 -1.1221 -4.5886 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8360 0.1995 -5.1133 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2800 0.2602 -5.5477 C 0 0 1 0 0 0 0 0 0 0 0 0 4.1555 -0.0528 -4.3345 C 0 0 2 0 0 0 0 0 0 0 0 0 5.6125 0.0256 -4.6539 C 0 0 2 0 0 0 0 0 0 0 0 0 6.4222 -0.2810 -3.4370 C 0 0 1 0 0 0 0 0 0 0 0 0 6.1344 -1.6658 -2.9358 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9046 -0.1518 -3.7235 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3188 1.7696 0.9435 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1479 0.8793 2.2690 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9502 1.3016 2.4076 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3305 2.3586 1.9307 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1409 2.4546 2.1764 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4619 3.7510 1.6118 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6672 2.4036 3.5678 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5991 1.2321 4.2136 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8507 0.3750 4.8512 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3455 0.6280 5.0773 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3424 -0.9675 5.3567 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6020 -1.3694 4.6023 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2797 -1.4237 3.1030 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4854 -1.8388 2.2773 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1970 -1.7685 0.8510 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3608 -2.6452 0.0570 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0248 -3.0789 0.4501 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9551 -4.1853 1.4612 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4865 -5.4966 0.8202 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4156 -6.5449 1.8938 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7797 -7.9187 1.5333 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0964 -8.2260 0.9499 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4083 -7.5866 -0.3718 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2848 -7.9780 1.8686 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7845 2.0280 3.3538 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.2605 1.2290 4.3715 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8666 5.9613 2.5841 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8129 6.0199 1.6789 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4373 7.3485 2.6942 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4652 8.2848 3.0666 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8244 7.7397 1.2641 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6829 7.9942 0.5217 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9517 7.4636 -3.6532 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5384 6.5559 -2.0778 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1936 5.7008 -3.5031 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0396 6.2079 -1.4703 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7464 8.0226 -1.1795 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7245 6.8829 0.8256 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7377 4.9370 2.7631 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5790 3.2206 3.4244 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8678 0.9145 2.2384 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5009 1.8905 1.5000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8072 2.7025 0.0290 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4474 0.8287 -1.3628 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0791 0.7436 -0.6411 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8550 -3.4620 -0.2770 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1728 -3.2955 0.2102 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3499 -3.7072 -2.6220 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6617 -5.0025 -1.6343 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1088 -4.3950 -3.4102 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3688 -4.1559 -1.8488 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5604 -2.1142 -3.7817 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9003 -1.5575 -2.2104 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4656 -3.0590 -4.4891 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2437 -2.8200 -2.8652 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6654 -0.7961 -4.9908 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1584 -0.2607 -3.3325 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9936 -1.5126 -3.7623 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4108 -1.8569 -5.4179 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1950 0.4912 -5.9835 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6608 0.9822 -4.3499 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5451 -0.4409 -6.3385 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5556 1.3042 -5.8715 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9322 -1.0771 -3.9234 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9212 0.6442 -3.5260 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8299 1.0477 -5.0584 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9088 -0.6719 -5.4716 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1531 0.4286 -2.6422 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0829 -2.1190 -2.5389 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4239 -1.6392 -2.0918 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7463 -2.2918 -3.7612 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2013 -0.7758 -4.5804 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4594 -0.5031 -2.8470 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1034 0.9309 -3.9160 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0810 0.5894 2.1297 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7158 3.3635 2.3588 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4321 2.4663 0.7894 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7261 1.7733 1.5080 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8734 3.9152 0.8689 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1837 3.2551 4.1699 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7788 2.6858 3.4824 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5385 -1.6879 5.1638 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4714 -0.9058 6.4437 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3948 -0.6339 4.7940 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8668 -2.3795 4.9457 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0418 -0.3567 2.8057 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3769 -1.9662 3.0152 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8857 -2.8154 2.6328 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2669 -1.0724 2.5358 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1931 -1.6450 0.2488 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7866 -0.6801 0.6211 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9928 -3.5020 -0.3674 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1984 -2.0790 -0.9507 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4272 -3.4053 -0.4432 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4652 -2.2126 0.8540 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0836 -4.3701 1.7196 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5583 -4.0880 2.3616 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5361 -5.3868 0.5606 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8593 -5.7174 -0.0446 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3230 -6.5908 2.2533 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9272 -6.1410 2.8057 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6233 -8.5487 2.4727 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9808 -8.3099 0.8439 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1189 -9.3570 0.7731 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4733 -7.2420 -0.8432 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7889 -8.4037 -1.0734 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1769 -6.7906 -0.2980 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3497 -6.9007 2.1442 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2068 -8.1478 1.2386 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3311 -8.6856 2.6933 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9481 2.6017 3.6833 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1885 1.5600 4.5871 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4911 5.5941 3.5635 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8649 5.3237 0.9979 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3400 7.4428 3.2945 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7523 9.2072 2.7605 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4198 8.6896 1.2937 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8875 8.7481 -0.1078 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 13 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 36 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 2 0 0 0 0 40 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 1 0 0 0 0 45 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 53 54 1 0 0 0 0 53 55 1 0 0 0 0 33 56 1 0 0 0 0 56 57 1 0 0 0 0 8 58 1 0 0 0 0 58 59 1 0 0 0 0 58 60 1 0 0 0 0 60 61 1 0 0 0 0 60 62 1 0 0 0 0 62 63 1 0 0 0 0 62 6 1 0 0 0 0 56 10 1 0 0 0 0 1 64 1 0 0 0 0 1 65 1 0 0 0 0 1 66 1 0 0 0 0 5 67 1 0 0 0 0 5 68 1 0 0 0 0 6 69 1 1 0 0 0 8 70 1 1 0 0 0 10 71 1 1 0 0 0 11 72 1 1 0 0 0 12 73 1 0 0 0 0 13 74 1 6 0 0 0 14 75 1 0 0 0 0 14 76 1 0 0 0 0 18 77 1 0 0 0 0 18 78 1 0 0 0 0 19 79 1 0 0 0 0 19 80 1 0 0 0 0 20 81 1 0 0 0 0 20 82 1 0 0 0 0 21 83 1 0 0 0 0 21 84 1 0 0 0 0 22 85 1 0 0 0 0 22 86 1 0 0 0 0 23 87 1 0 0 0 0 23 88 1 0 0 0 0 24 89 1 0 0 0 0 24 90 1 0 0 0 0 25 91 1 0 0 0 0 25 92 1 0 0 0 0 26 93 1 0 0 0 0 26 94 1 0 0 0 0 27 95 1 0 0 0 0 27 96 1 0 0 0 0 28 97 1 0 0 0 0 28 98 1 0 0 0 0 29 99 1 1 0 0 0 30100 1 0 0 0 0 30101 1 0 0 0 0 30102 1 0 0 0 0 31103 1 0 0 0 0 31104 1 0 0 0 0 31105 1 0 0 0 0 33106 1 6 0 0 0 35107 1 0 0 0 0 35108 1 0 0 0 0 36109 1 6 0 0 0 37110 1 0 0 0 0 38111 1 0 0 0 0 38112 1 0 0 0 0 42113 1 0 0 0 0 42114 1 0 0 0 0 43115 1 0 0 0 0 43116 1 0 0 0 0 44117 1 0 0 0 0 44118 1 0 0 0 0 45119 1 0 0 0 0 45120 1 0 0 0 0 46121 1 0 0 0 0 46122 1 0 0 0 0 47123 1 0 0 0 0 47124 1 0 0 0 0 48125 1 0 0 0 0 48126 1 0 0 0 0 49127 1 0 0 0 0 49128 1 0 0 0 0 50129 1 0 0 0 0 50130 1 0 0 0 0 51131 1 0 0 0 0 51132 1 0 0 0 0 52133 1 0 0 0 0 52134 1 0 0 0 0 53135 1 6 0 0 0 54136 1 0 0 0 0 54137 1 0 0 0 0 54138 1 0 0 0 0 55139 1 0 0 0 0 55140 1 0 0 0 0 55141 1 0 0 0 0 56142 1 1 0 0 0 57143 1 0 0 0 0 58144 1 1 0 0 0 59145 1 0 0 0 0 60146 1 1 0 0 0 61147 1 0 0 0 0 62148 1 1 0 0 0 63149 1 0 0 0 0 M END 3D MOL for NP0003307 (GGL.3)RDKit 3D 149150 0 0 0 0 0 0 0 0999 V2000 -1.2498 6.6477 -2.9197 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6281 6.8867 -2.4854 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4818 7.3003 -3.3442 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1094 6.7082 -1.2154 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4973 6.9876 -0.9251 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6545 6.7138 0.5742 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.3013 5.4159 0.7609 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9490 5.0155 2.0251 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3227 3.7764 1.8713 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8286 2.7866 2.7070 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.6033 1.8438 1.7487 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.7446 2.5348 1.2913 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6404 1.7180 0.5978 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.0040 0.6745 -0.3808 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7567 -0.6636 0.0270 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0177 -1.6407 -0.8886 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4460 -1.2777 -2.0469 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8516 -3.0871 -0.6574 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5272 -3.8956 -1.8530 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2010 -3.7299 -2.4803 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8633 -2.3599 -2.9759 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4534 -2.3851 -3.5811 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0540 -1.0353 -4.1028 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3928 -1.1221 -4.5886 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8360 0.1995 -5.1133 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2800 0.2602 -5.5477 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1555 -0.0528 -4.3345 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6125 0.0256 -4.6539 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4222 -0.2810 -3.4370 C 0 0 1 0 0 0 0 0 0 0 0 0 6.1344 -1.6658 -2.9358 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9046 -0.1518 -3.7235 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3188 1.7696 0.9435 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1479 0.8793 2.2690 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9502 1.3016 2.4076 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3305 2.3586 1.9307 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1409 2.4546 2.1764 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4619 3.7510 1.6118 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6672 2.4036 3.5678 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5991 1.2321 4.2136 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8507 0.3750 4.8512 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3455 0.6280 5.0773 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3424 -0.9675 5.3567 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6020 -1.3694 4.6023 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2797 -1.4237 3.1030 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4854 -1.8388 2.2773 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1970 -1.7685 0.8510 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3608 -2.6452 0.0570 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0248 -3.0789 0.4501 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9551 -4.1853 1.4612 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4865 -5.4966 0.8202 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4156 -6.5449 1.8938 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7797 -7.9187 1.5333 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0964 -8.2260 0.9499 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4083 -7.5866 -0.3718 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2848 -7.9780 1.8686 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7845 2.0280 3.3538 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.2605 1.2290 4.3715 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8666 5.9613 2.5841 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8129 6.0199 1.6789 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4373 7.3485 2.6942 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4652 8.2848 3.0666 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8244 7.7397 1.2641 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6829 7.9942 0.5217 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9517 7.4636 -3.6532 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5384 6.5559 -2.0778 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1936 5.7008 -3.5031 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0396 6.2079 -1.4703 H 0 0 0 0 0 0 0 0 0 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2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 11 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 16 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 29 31 1 0 13 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 36 37 1 0 36 38 1 0 38 39 1 0 39 40 1 0 40 41 2 0 40 42 1 0 42 43 1 0 43 44 1 0 44 45 1 0 45 46 1 0 46 47 1 0 47 48 1 0 48 49 1 0 49 50 1 0 50 51 1 0 51 52 1 0 52 53 1 0 53 54 1 0 53 55 1 0 33 56 1 0 56 57 1 0 8 58 1 0 58 59 1 0 58 60 1 0 60 61 1 0 60 62 1 0 62 63 1 0 62 6 1 0 56 10 1 0 1 64 1 0 1 65 1 0 1 66 1 0 5 67 1 0 5 68 1 0 6 69 1 1 8 70 1 1 10 71 1 1 11 72 1 1 12 73 1 0 13 74 1 6 14 75 1 0 14 76 1 0 18 77 1 0 18 78 1 0 19 79 1 0 19 80 1 0 20 81 1 0 20 82 1 0 21 83 1 0 21 84 1 0 22 85 1 0 22 86 1 0 23 87 1 0 23 88 1 0 24 89 1 0 24 90 1 0 25 91 1 0 25 92 1 0 26 93 1 0 26 94 1 0 27 95 1 0 27 96 1 0 28 97 1 0 28 98 1 0 29 99 1 1 30100 1 0 30101 1 0 30102 1 0 31103 1 0 31104 1 0 31105 1 0 33106 1 6 35107 1 0 35108 1 0 36109 1 6 37110 1 0 38111 1 0 38112 1 0 42113 1 0 42114 1 0 43115 1 0 43116 1 0 44117 1 0 44118 1 0 45119 1 0 45120 1 0 46121 1 0 46122 1 0 47123 1 0 47124 1 0 48125 1 0 48126 1 0 49127 1 0 49128 1 0 50129 1 0 50130 1 0 51131 1 0 51132 1 0 52133 1 0 52134 1 0 53135 1 6 54136 1 0 54137 1 0 54138 1 0 55139 1 0 55140 1 0 55141 1 0 56142 1 1 57143 1 0 58144 1 1 59145 1 0 60146 1 1 61147 1 0 62148 1 1 63149 1 0 M END 3D SDF for NP0003307 (GGL.3)Mrv1652307012117083D 149150 0 0 0 0 999 V2000 -1.2498 6.6477 -2.9197 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6281 6.8867 -2.4854 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4818 7.3003 -3.3442 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1094 6.7082 -1.2154 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4973 6.9876 -0.9251 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.6545 6.7138 0.5742 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.3013 5.4159 0.7609 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9490 5.0155 2.0251 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3227 3.7764 1.8713 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8286 2.7866 2.7070 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.6033 1.8438 1.7487 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.7446 2.5348 1.2913 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6404 1.7180 0.5978 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.0040 0.6745 -0.3808 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.7567 -0.6636 0.0270 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0177 -1.6407 -0.8886 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4460 -1.2777 -2.0469 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8516 -3.0871 -0.6574 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.5272 -3.8956 -1.8530 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2010 -3.7299 -2.4803 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8633 -2.3599 -2.9759 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4534 -2.3851 -3.5811 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0540 -1.0353 -4.1028 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3928 -1.1221 -4.5886 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8360 0.1995 -5.1133 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2800 0.2602 -5.5477 C 0 0 1 0 0 0 0 0 0 0 0 0 4.1555 -0.0528 -4.3345 C 0 0 2 0 0 0 0 0 0 0 0 0 5.6125 0.0256 -4.6539 C 0 0 2 0 0 0 0 0 0 0 0 0 6.4222 -0.2810 -3.4370 C 0 0 1 0 0 0 0 0 0 0 0 0 6.1344 -1.6658 -2.9358 C 0 0 0 0 0 0 0 0 0 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0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 13 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 36 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 2 0 0 0 0 40 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 1 0 0 0 0 45 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 53 54 1 0 0 0 0 53 55 1 0 0 0 0 33 56 1 0 0 0 0 56 57 1 0 0 0 0 8 58 1 0 0 0 0 58 59 1 0 0 0 0 58 60 1 0 0 0 0 60 61 1 0 0 0 0 60 62 1 0 0 0 0 62 63 1 0 0 0 0 62 6 1 0 0 0 0 56 10 1 0 0 0 0 1 64 1 0 0 0 0 1 65 1 0 0 0 0 1 66 1 0 0 0 0 5 67 1 0 0 0 0 5 68 1 0 0 0 0 6 69 1 1 0 0 0 8 70 1 1 0 0 0 10 71 1 1 0 0 0 11 72 1 1 0 0 0 12 73 1 0 0 0 0 13 74 1 6 0 0 0 14 75 1 0 0 0 0 14 76 1 0 0 0 0 18 77 1 0 0 0 0 18 78 1 0 0 0 0 19 79 1 0 0 0 0 19 80 1 0 0 0 0 20 81 1 0 0 0 0 20 82 1 0 0 0 0 21 83 1 0 0 0 0 21 84 1 0 0 0 0 22 85 1 0 0 0 0 22 86 1 0 0 0 0 23 87 1 0 0 0 0 23 88 1 0 0 0 0 24 89 1 0 0 0 0 24 90 1 0 0 0 0 25 91 1 0 0 0 0 25 92 1 0 0 0 0 26 93 1 0 0 0 0 26 94 1 0 0 0 0 27 95 1 0 0 0 0 27 96 1 0 0 0 0 28 97 1 0 0 0 0 28 98 1 0 0 0 0 29 99 1 1 0 0 0 30100 1 0 0 0 0 30101 1 0 0 0 0 30102 1 0 0 0 0 31103 1 0 0 0 0 31104 1 0 0 0 0 31105 1 0 0 0 0 33106 1 6 0 0 0 35107 1 0 0 0 0 35108 1 0 0 0 0 36109 1 6 0 0 0 37110 1 0 0 0 0 38111 1 0 0 0 0 38112 1 0 0 0 0 42113 1 0 0 0 0 42114 1 0 0 0 0 43115 1 0 0 0 0 43116 1 0 0 0 0 44117 1 0 0 0 0 44118 1 0 0 0 0 45119 1 0 0 0 0 45120 1 0 0 0 0 46121 1 0 0 0 0 46122 1 0 0 0 0 47123 1 0 0 0 0 47124 1 0 0 0 0 48125 1 0 0 0 0 48126 1 0 0 0 0 49127 1 0 0 0 0 49128 1 0 0 0 0 50129 1 0 0 0 0 50130 1 0 0 0 0 51131 1 0 0 0 0 51132 1 0 0 0 0 52133 1 0 0 0 0 52134 1 0 0 0 0 53135 1 6 0 0 0 54136 1 0 0 0 0 54137 1 0 0 0 0 54138 1 0 0 0 0 55139 1 0 0 0 0 55140 1 0 0 0 0 55141 1 0 0 0 0 56142 1 1 0 0 0 57143 1 0 0 0 0 58144 1 1 0 0 0 59145 1 0 0 0 0 60146 1 1 0 0 0 61147 1 0 0 0 0 62148 1 1 0 0 0 63149 1 0 0 0 0 M END > <DATABASE_ID> NP0003307 > <DATABASE_NAME> NP-MRD > <SMILES> [H]O[C@@]([H])(C([H])([H])OC(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])O[C@]1([H])O[C@@]([H])(C([H])([H])OC(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@]([H])(O[H])[C@]([H])(O[C@]2([H])O[C@]([H])(C([H])([H])OC(=O)C([H])([H])[H])[C@]([H])(O[H])[C@]([H])(O[H])[C@]2([H])O[H])[C@@]1([H])O[H] > <INCHI_IDENTIFIER> InChI=1S/C47H86O16/c1-32(2)24-20-16-12-8-6-10-14-18-22-26-38(50)58-28-35(49)29-60-46-44(56)45(63-47-43(55)42(54)40(52)36(62-47)30-57-34(5)48)41(53)37(61-46)31-59-39(51)27-23-19-15-11-7-9-13-17-21-25-33(3)4/h32-33,35-37,40-47,49,52-56H,6-31H2,1-5H3/t35-,36+,37-,40-,41-,42-,43-,44+,45-,46+,47-/m0/s1 > <INCHI_KEY> SRWSCZKHAKHLLC-UHFFFAOYSA-N > <FORMULA> C47H86O16 > <MOLECULAR_WEIGHT> 907.189 > <EXACT_MASS> 906.591586689 > <JCHEM_ACCEPTOR_COUNT> 13 > <JCHEM_ATOM_COUNT> 149 > <JCHEM_AVERAGE_POLARIZABILITY> 100.74733772322608 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 6 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (2R)-3-{[(2R,3R,4S,5S,6S)-4-{[(2S,3S,4S,5R,6R)-6-[(acetyloxy)methyl]-3,4,5-trihydroxyoxan-2-yl]oxy}-3,5-dihydroxy-6-{[(13-methyltetradecanoyl)oxy]methyl}oxan-2-yl]oxy}-2-hydroxypropyl 13-methyltetradecanoate > <ALOGPS_LOGP> 5.42 > <JCHEM_LOGP> 7.698311433666669 > <ALOGPS_LOGS> -5.09 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 2 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 12.443786461887296 > <JCHEM_PKA_STRONGEST_ACIDIC> 11.933493418305597 > <JCHEM_PKA_STRONGEST_BASIC> -3.389370650430787 > <JCHEM_POLAR_SURFACE_AREA> 237.19999999999996 > <JCHEM_REFRACTIVITY> 232.37020000000007 > <JCHEM_ROTATABLE_BOND_COUNT> 38 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 7.40e-03 g/l > <JCHEM_TRADITIONAL_IUPAC> (2R)-3-{[(2R,3R,4S,5S,6S)-4-{[(2S,3S,4S,5R,6R)-6-[(acetyloxy)methyl]-3,4,5-trihydroxyoxan-2-yl]oxy}-3,5-dihydroxy-6-{[(13-methyltetradecanoyl)oxy]methyl}oxan-2-yl]oxy}-2-hydroxypropyl 13-methyltetradecanoate > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0003307 (GGL.3)RDKit 3D 149150 0 0 0 0 0 0 0 0999 V2000 -1.2498 6.6477 -2.9197 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6281 6.8867 -2.4854 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4818 7.3003 -3.3442 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1094 6.7082 -1.2154 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4973 6.9876 -0.9251 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6545 6.7138 0.5742 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.3013 5.4159 0.7609 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9490 5.0155 2.0251 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3227 3.7764 1.8713 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8286 2.7866 2.7070 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.6033 1.8438 1.7487 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.7446 2.5348 1.2913 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6404 1.7180 0.5978 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.0040 0.6745 -0.3808 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7567 -0.6636 0.0270 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0177 -1.6407 -0.8886 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4460 -1.2777 -2.0469 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8516 -3.0871 -0.6574 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5272 -3.8956 -1.8530 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2010 -3.7299 -2.4803 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8633 -2.3599 -2.9759 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4534 -2.3851 -3.5811 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0540 -1.0353 -4.1028 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3928 -1.1221 -4.5886 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8360 0.1995 -5.1133 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2800 0.2602 -5.5477 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1555 -0.0528 -4.3345 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6125 0.0256 -4.6539 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4222 -0.2810 -3.4370 C 0 0 1 0 0 0 0 0 0 0 0 0 6.1344 -1.6658 -2.9358 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9046 -0.1518 -3.7235 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3188 1.7696 0.9435 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1479 0.8793 2.2690 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9502 1.3016 2.4076 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3305 2.3586 1.9307 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1409 2.4546 2.1764 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4619 3.7510 1.6118 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6672 2.4036 3.5678 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5991 1.2321 4.2136 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8507 0.3750 4.8512 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3455 0.6280 5.0773 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3424 -0.9675 5.3567 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6020 -1.3694 4.6023 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2797 -1.4237 3.1030 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4854 -1.8388 2.2773 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1970 -1.7685 0.8510 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3608 -2.6452 0.0570 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0248 -3.0789 0.4501 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9551 -4.1853 1.4612 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4865 -5.4966 0.8202 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4156 -6.5449 1.8938 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7797 -7.9187 1.5333 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0964 -8.2260 0.9499 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4083 -7.5866 -0.3718 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2848 -7.9780 1.8686 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7845 2.0280 3.3538 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.2605 1.2290 4.3715 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8666 5.9613 2.5841 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8129 6.0199 1.6789 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4373 7.3485 2.6942 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4652 8.2848 3.0666 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8244 7.7397 1.2641 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6829 7.9942 0.5217 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9517 7.4636 -3.6532 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5384 6.5559 -2.0778 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1936 5.7008 -3.5031 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0396 6.2079 -1.4703 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7464 8.0226 -1.1795 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7245 6.8829 0.8256 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7377 4.9370 2.7631 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5790 3.2206 3.4244 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8678 0.9145 2.2384 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5009 1.8905 1.5000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8072 2.7025 0.0290 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4474 0.8287 -1.3628 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0791 0.7436 -0.6411 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8550 -3.4620 -0.2770 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1728 -3.2955 0.2102 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3499 -3.7072 -2.6220 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6617 -5.0025 -1.6343 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1088 -4.3950 -3.4102 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3688 -4.1559 -1.8488 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5604 -2.1142 -3.7817 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9003 -1.5575 -2.2104 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4656 -3.0590 -4.4891 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2437 -2.8200 -2.8652 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6654 -0.7961 -4.9908 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1584 -0.2607 -3.3325 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9936 -1.5126 -3.7623 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4108 -1.8569 -5.4179 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1950 0.4912 -5.9835 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6608 0.9822 -4.3499 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5451 -0.4409 -6.3385 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5556 1.3042 -5.8715 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9322 -1.0771 -3.9234 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9212 0.6442 -3.5260 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8299 1.0477 -5.0584 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9088 -0.6719 -5.4716 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1531 0.4286 -2.6422 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0829 -2.1190 -2.5389 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4239 -1.6392 -2.0918 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7463 -2.2918 -3.7612 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2013 -0.7758 -4.5804 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4594 -0.5031 -2.8470 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1034 0.9309 -3.9160 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0810 0.5894 2.1297 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7158 3.3635 2.3588 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4321 2.4663 0.7894 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7261 1.7733 1.5080 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8734 3.9152 0.8689 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1837 3.2551 4.1699 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7788 2.6858 3.4824 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5385 -1.6879 5.1638 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4714 -0.9058 6.4437 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3948 -0.6339 4.7940 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8668 -2.3795 4.9457 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0418 -0.3567 2.8057 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3769 -1.9662 3.0152 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8857 -2.8154 2.6328 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2669 -1.0724 2.5358 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1931 -1.6450 0.2488 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7866 -0.6801 0.6211 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9928 -3.5020 -0.3674 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1984 -2.0790 -0.9507 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4272 -3.4053 -0.4432 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4652 -2.2126 0.8540 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0836 -4.3701 1.7196 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5583 -4.0880 2.3616 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5361 -5.3868 0.5606 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8593 -5.7174 -0.0446 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3230 -6.5908 2.2533 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9272 -6.1410 2.8057 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6233 -8.5487 2.4727 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9808 -8.3099 0.8439 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1189 -9.3570 0.7731 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4733 -7.2420 -0.8432 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7889 -8.4037 -1.0734 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1769 -6.7906 -0.2980 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3497 -6.9007 2.1442 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2068 -8.1478 1.2386 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3311 -8.6856 2.6933 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9481 2.6017 3.6833 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1885 1.5600 4.5871 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4911 5.5941 3.5635 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8649 5.3237 0.9979 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3400 7.4428 3.2945 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7523 9.2072 2.7605 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4198 8.6896 1.2937 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8875 8.7481 -0.1078 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 11 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 16 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 29 31 1 0 13 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 36 37 1 0 36 38 1 0 38 39 1 0 39 40 1 0 40 41 2 0 40 42 1 0 42 43 1 0 43 44 1 0 44 45 1 0 45 46 1 0 46 47 1 0 47 48 1 0 48 49 1 0 49 50 1 0 50 51 1 0 51 52 1 0 52 53 1 0 53 54 1 0 53 55 1 0 33 56 1 0 56 57 1 0 8 58 1 0 58 59 1 0 58 60 1 0 60 61 1 0 60 62 1 0 62 63 1 0 62 6 1 0 56 10 1 0 1 64 1 0 1 65 1 0 1 66 1 0 5 67 1 0 5 68 1 0 6 69 1 1 8 70 1 1 10 71 1 1 11 72 1 1 12 73 1 0 13 74 1 6 14 75 1 0 14 76 1 0 18 77 1 0 18 78 1 0 19 79 1 0 19 80 1 0 20 81 1 0 20 82 1 0 21 83 1 0 21 84 1 0 22 85 1 0 22 86 1 0 23 87 1 0 23 88 1 0 24 89 1 0 24 90 1 0 25 91 1 0 25 92 1 0 26 93 1 0 26 94 1 0 27 95 1 0 27 96 1 0 28 97 1 0 28 98 1 0 29 99 1 1 30100 1 0 30101 1 0 30102 1 0 31103 1 0 31104 1 0 31105 1 0 33106 1 6 35107 1 0 35108 1 0 36109 1 6 37110 1 0 38111 1 0 38112 1 0 42113 1 0 42114 1 0 43115 1 0 43116 1 0 44117 1 0 44118 1 0 45119 1 0 45120 1 0 46121 1 0 46122 1 0 47123 1 0 47124 1 0 48125 1 0 48126 1 0 49127 1 0 49128 1 0 50129 1 0 50130 1 0 51131 1 0 51132 1 0 52133 1 0 52134 1 0 53135 1 6 54136 1 0 54137 1 0 54138 1 0 55139 1 0 55140 1 0 55141 1 0 56142 1 1 57143 1 0 58144 1 1 59145 1 0 60146 1 1 61147 1 0 62148 1 1 63149 1 0 M END PDB for NP0003307 (GGL.3)HEADER PROTEIN 01-JUL-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 01-JUL-21 0 HETATM 1 C UNK 0 -1.250 6.648 -2.920 0.00 0.00 C+0 HETATM 2 C UNK 0 -2.628 6.887 -2.485 0.00 0.00 C+0 HETATM 3 O UNK 0 -3.482 7.300 -3.344 0.00 0.00 O+0 HETATM 4 O UNK 0 -3.109 6.708 -1.215 0.00 0.00 O+0 HETATM 5 C UNK 0 -4.497 6.988 -0.925 0.00 0.00 C+0 HETATM 6 C UNK 0 -4.654 6.714 0.574 0.00 0.00 C+0 HETATM 7 O UNK 0 -4.301 5.416 0.761 0.00 0.00 O+0 HETATM 8 C UNK 0 -3.949 5.016 2.025 0.00 0.00 C+0 HETATM 9 O UNK 0 -3.323 3.776 1.871 0.00 0.00 O+0 HETATM 10 C UNK 0 -3.829 2.787 2.707 0.00 0.00 C+0 HETATM 11 C UNK 0 -4.603 1.844 1.749 0.00 0.00 C+0 HETATM 12 O UNK 0 -5.745 2.535 1.291 0.00 0.00 O+0 HETATM 13 C UNK 0 -3.640 1.718 0.598 0.00 0.00 C+0 HETATM 14 C UNK 0 -4.004 0.675 -0.381 0.00 0.00 C+0 HETATM 15 O UNK 0 -3.757 -0.664 0.027 0.00 0.00 O+0 HETATM 16 C UNK 0 -4.018 -1.641 -0.889 0.00 0.00 C+0 HETATM 17 O UNK 0 -4.446 -1.278 -2.047 0.00 0.00 O+0 HETATM 18 C UNK 0 -3.852 -3.087 -0.657 0.00 0.00 C+0 HETATM 19 C UNK 0 -3.527 -3.896 -1.853 0.00 0.00 C+0 HETATM 20 C UNK 0 -2.201 -3.730 -2.480 0.00 0.00 C+0 HETATM 21 C UNK 0 -1.863 -2.360 -2.976 0.00 0.00 C+0 HETATM 22 C UNK 0 -0.453 -2.385 -3.581 0.00 0.00 C+0 HETATM 23 C UNK 0 -0.054 -1.035 -4.103 0.00 0.00 C+0 HETATM 24 C UNK 0 1.393 -1.122 -4.589 0.00 0.00 C+0 HETATM 25 C UNK 0 1.836 0.200 -5.113 0.00 0.00 C+0 HETATM 26 C UNK 0 3.280 0.260 -5.548 0.00 0.00 C+0 HETATM 27 C UNK 0 4.155 -0.053 -4.335 0.00 0.00 C+0 HETATM 28 C UNK 0 5.612 0.026 -4.654 0.00 0.00 C+0 HETATM 29 C UNK 0 6.422 -0.281 -3.437 0.00 0.00 C+0 HETATM 30 C UNK 0 6.134 -1.666 -2.936 0.00 0.00 C+0 HETATM 31 C UNK 0 7.905 -0.152 -3.724 0.00 0.00 C+0 HETATM 32 O UNK 0 -2.319 1.770 0.944 0.00 0.00 O+0 HETATM 33 C UNK 0 -2.148 0.879 2.269 0.00 0.00 C+0 HETATM 34 O UNK 0 -0.950 1.302 2.408 0.00 0.00 O+0 HETATM 35 C UNK 0 -0.331 2.359 1.931 0.00 0.00 C+0 HETATM 36 C UNK 0 1.141 2.455 2.176 0.00 0.00 C+0 HETATM 37 O UNK 0 1.462 3.751 1.612 0.00 0.00 O+0 HETATM 38 C UNK 0 1.667 2.404 3.568 0.00 0.00 C+0 HETATM 39 O UNK 0 1.599 1.232 4.214 0.00 0.00 O+0 HETATM 40 C UNK 0 0.851 0.375 4.851 0.00 0.00 C+0 HETATM 41 O UNK 0 -0.346 0.628 5.077 0.00 0.00 O+0 HETATM 42 C UNK 0 1.342 -0.968 5.357 0.00 0.00 C+0 HETATM 43 C UNK 0 2.602 -1.369 4.602 0.00 0.00 C+0 HETATM 44 C UNK 0 2.280 -1.424 3.103 0.00 0.00 C+0 HETATM 45 C UNK 0 3.485 -1.839 2.277 0.00 0.00 C+0 HETATM 46 C UNK 0 3.197 -1.769 0.851 0.00 0.00 C+0 HETATM 47 C UNK 0 2.361 -2.645 0.057 0.00 0.00 C+0 HETATM 48 C UNK 0 1.025 -3.079 0.450 0.00 0.00 C+0 HETATM 49 C UNK 0 0.955 -4.185 1.461 0.00 0.00 C+0 HETATM 50 C UNK 0 1.486 -5.497 0.820 0.00 0.00 C+0 HETATM 51 C UNK 0 1.416 -6.545 1.894 0.00 0.00 C+0 HETATM 52 C UNK 0 1.780 -7.919 1.533 0.00 0.00 C+0 HETATM 53 C UNK 0 3.096 -8.226 0.950 0.00 0.00 C+0 HETATM 54 C UNK 0 3.408 -7.587 -0.372 0.00 0.00 C+0 HETATM 55 C UNK 0 4.285 -7.978 1.869 0.00 0.00 C+0 HETATM 56 C UNK 0 -2.785 2.028 3.354 0.00 0.00 C+0 HETATM 57 O UNK 0 -3.260 1.229 4.372 0.00 0.00 O+0 HETATM 58 C UNK 0 -2.867 5.961 2.584 0.00 0.00 C+0 HETATM 59 O UNK 0 -1.813 6.020 1.679 0.00 0.00 O+0 HETATM 60 C UNK 0 -3.437 7.348 2.694 0.00 0.00 C+0 HETATM 61 O UNK 0 -2.465 8.285 3.067 0.00 0.00 O+0 HETATM 62 C UNK 0 -3.824 7.740 1.264 0.00 0.00 C+0 HETATM 63 O UNK 0 -2.683 7.994 0.522 0.00 0.00 O+0 HETATM 64 H UNK 0 -0.952 7.464 -3.653 0.00 0.00 H+0 HETATM 65 H UNK 0 -0.538 6.556 -2.078 0.00 0.00 H+0 HETATM 66 H UNK 0 -1.194 5.701 -3.503 0.00 0.00 H+0 HETATM 67 H UNK 0 -5.040 6.208 -1.470 0.00 0.00 H+0 HETATM 68 H UNK 0 -4.746 8.023 -1.180 0.00 0.00 H+0 HETATM 69 H UNK 0 -5.724 6.883 0.826 0.00 0.00 H+0 HETATM 70 H UNK 0 -4.738 4.937 2.763 0.00 0.00 H+0 HETATM 71 H UNK 0 -4.579 3.221 3.424 0.00 0.00 H+0 HETATM 72 H UNK 0 -4.868 0.915 2.238 0.00 0.00 H+0 HETATM 73 H UNK 0 -6.501 1.891 1.500 0.00 0.00 H+0 HETATM 74 H UNK 0 -3.807 2.703 0.029 0.00 0.00 H+0 HETATM 75 H UNK 0 -3.447 0.829 -1.363 0.00 0.00 H+0 HETATM 76 H UNK 0 -5.079 0.744 -0.641 0.00 0.00 H+0 HETATM 77 H UNK 0 -4.855 -3.462 -0.277 0.00 0.00 H+0 HETATM 78 H UNK 0 -3.173 -3.296 0.210 0.00 0.00 H+0 HETATM 79 H UNK 0 -4.350 -3.707 -2.622 0.00 0.00 H+0 HETATM 80 H UNK 0 -3.662 -5.003 -1.634 0.00 0.00 H+0 HETATM 81 H UNK 0 -2.109 -4.395 -3.410 0.00 0.00 H+0 HETATM 82 H UNK 0 -1.369 -4.156 -1.849 0.00 0.00 H+0 HETATM 83 H UNK 0 -2.560 -2.114 -3.782 0.00 0.00 H+0 HETATM 84 H UNK 0 -1.900 -1.558 -2.210 0.00 0.00 H+0 HETATM 85 H UNK 0 -0.466 -3.059 -4.489 0.00 0.00 H+0 HETATM 86 H UNK 0 0.244 -2.820 -2.865 0.00 0.00 H+0 HETATM 87 H UNK 0 -0.665 -0.796 -4.991 0.00 0.00 H+0 HETATM 88 H UNK 0 -0.158 -0.261 -3.333 0.00 0.00 H+0 HETATM 89 H UNK 0 1.994 -1.513 -3.762 0.00 0.00 H+0 HETATM 90 H UNK 0 1.411 -1.857 -5.418 0.00 0.00 H+0 HETATM 91 H UNK 0 1.195 0.491 -5.984 0.00 0.00 H+0 HETATM 92 H UNK 0 1.661 0.982 -4.350 0.00 0.00 H+0 HETATM 93 H UNK 0 3.545 -0.441 -6.338 0.00 0.00 H+0 HETATM 94 H UNK 0 3.556 1.304 -5.872 0.00 0.00 H+0 HETATM 95 H UNK 0 3.932 -1.077 -3.923 0.00 0.00 H+0 HETATM 96 H UNK 0 3.921 0.644 -3.526 0.00 0.00 H+0 HETATM 97 H UNK 0 5.830 1.048 -5.058 0.00 0.00 H+0 HETATM 98 H UNK 0 5.909 -0.672 -5.472 0.00 0.00 H+0 HETATM 99 H UNK 0 6.153 0.429 -2.642 0.00 0.00 H+0 HETATM 100 H UNK 0 7.083 -2.119 -2.539 0.00 0.00 H+0 HETATM 101 H UNK 0 5.424 -1.639 -2.092 0.00 0.00 H+0 HETATM 102 H UNK 0 5.746 -2.292 -3.761 0.00 0.00 H+0 HETATM 103 H UNK 0 8.201 -0.776 -4.580 0.00 0.00 H+0 HETATM 104 H UNK 0 8.459 -0.503 -2.847 0.00 0.00 H+0 HETATM 105 H UNK 0 8.103 0.931 -3.916 0.00 0.00 H+0 HETATM 106 H UNK 0 -3.081 0.589 2.130 0.00 0.00 H+0 HETATM 107 H UNK 0 -0.716 3.364 2.359 0.00 0.00 H+0 HETATM 108 H UNK 0 -0.432 2.466 0.789 0.00 0.00 H+0 HETATM 109 H UNK 0 1.726 1.773 1.508 0.00 0.00 H+0 HETATM 110 H UNK 0 0.873 3.915 0.869 0.00 0.00 H+0 HETATM 111 H UNK 0 1.184 3.255 4.170 0.00 0.00 H+0 HETATM 112 H UNK 0 2.779 2.686 3.482 0.00 0.00 H+0 HETATM 113 H UNK 0 0.539 -1.688 5.164 0.00 0.00 H+0 HETATM 114 H UNK 0 1.471 -0.906 6.444 0.00 0.00 H+0 HETATM 115 H UNK 0 3.395 -0.634 4.794 0.00 0.00 H+0 HETATM 116 H UNK 0 2.867 -2.380 4.946 0.00 0.00 H+0 HETATM 117 H UNK 0 2.042 -0.357 2.806 0.00 0.00 H+0 HETATM 118 H UNK 0 1.377 -1.966 3.015 0.00 0.00 H+0 HETATM 119 H UNK 0 3.886 -2.815 2.633 0.00 0.00 H+0 HETATM 120 H UNK 0 4.267 -1.072 2.536 0.00 0.00 H+0 HETATM 121 H UNK 0 4.193 -1.645 0.249 0.00 0.00 H+0 HETATM 122 H UNK 0 2.787 -0.680 0.621 0.00 0.00 H+0 HETATM 123 H UNK 0 2.993 -3.502 -0.367 0.00 0.00 H+0 HETATM 124 H UNK 0 2.198 -2.079 -0.951 0.00 0.00 H+0 HETATM 125 H UNK 0 0.427 -3.405 -0.443 0.00 0.00 H+0 HETATM 126 H UNK 0 0.465 -2.213 0.854 0.00 0.00 H+0 HETATM 127 H UNK 0 -0.084 -4.370 1.720 0.00 0.00 H+0 HETATM 128 H UNK 0 1.558 -4.088 2.362 0.00 0.00 H+0 HETATM 129 H UNK 0 2.536 -5.387 0.561 0.00 0.00 H+0 HETATM 130 H UNK 0 0.859 -5.717 -0.045 0.00 0.00 H+0 HETATM 131 H UNK 0 0.323 -6.591 2.253 0.00 0.00 H+0 HETATM 132 H UNK 0 1.927 -6.141 2.806 0.00 0.00 H+0 HETATM 133 H UNK 0 1.623 -8.549 2.473 0.00 0.00 H+0 HETATM 134 H UNK 0 0.981 -8.310 0.844 0.00 0.00 H+0 HETATM 135 H UNK 0 3.119 -9.357 0.773 0.00 0.00 H+0 HETATM 136 H UNK 0 2.473 -7.242 -0.843 0.00 0.00 H+0 HETATM 137 H UNK 0 3.789 -8.404 -1.073 0.00 0.00 H+0 HETATM 138 H UNK 0 4.177 -6.791 -0.298 0.00 0.00 H+0 HETATM 139 H UNK 0 4.350 -6.901 2.144 0.00 0.00 H+0 HETATM 140 H UNK 0 5.207 -8.148 1.239 0.00 0.00 H+0 HETATM 141 H UNK 0 4.331 -8.686 2.693 0.00 0.00 H+0 HETATM 142 H UNK 0 -1.948 2.602 3.683 0.00 0.00 H+0 HETATM 143 H UNK 0 -4.189 1.560 4.587 0.00 0.00 H+0 HETATM 144 H UNK 0 -2.491 5.594 3.563 0.00 0.00 H+0 HETATM 145 H UNK 0 -1.865 5.324 0.998 0.00 0.00 H+0 HETATM 146 H UNK 0 -4.340 7.443 3.295 0.00 0.00 H+0 HETATM 147 H UNK 0 -2.752 9.207 2.761 0.00 0.00 H+0 HETATM 148 H UNK 0 -4.420 8.690 1.294 0.00 0.00 H+0 HETATM 149 H UNK 0 -2.888 8.748 -0.108 0.00 0.00 H+0 CONECT 1 2 64 65 66 CONECT 2 1 3 4 CONECT 3 2 CONECT 4 2 5 CONECT 5 4 6 67 68 CONECT 6 5 7 62 69 CONECT 7 6 8 CONECT 8 7 9 58 70 CONECT 9 8 10 CONECT 10 9 11 56 71 CONECT 11 10 12 13 72 CONECT 12 11 73 CONECT 13 11 14 32 74 CONECT 14 13 15 75 76 CONECT 15 14 16 CONECT 16 15 17 18 CONECT 17 16 CONECT 18 16 19 77 78 CONECT 19 18 20 79 80 CONECT 20 19 21 81 82 CONECT 21 20 22 83 84 CONECT 22 21 23 85 86 CONECT 23 22 24 87 88 CONECT 24 23 25 89 90 CONECT 25 24 26 91 92 CONECT 26 25 27 93 94 CONECT 27 26 28 95 96 CONECT 28 27 29 97 98 CONECT 29 28 30 31 99 CONECT 30 29 100 101 102 CONECT 31 29 103 104 105 CONECT 32 13 33 CONECT 33 32 34 56 106 CONECT 34 33 35 CONECT 35 34 36 107 108 CONECT 36 35 37 38 109 CONECT 37 36 110 CONECT 38 36 39 111 112 CONECT 39 38 40 CONECT 40 39 41 42 CONECT 41 40 CONECT 42 40 43 113 114 CONECT 43 42 44 115 116 CONECT 44 43 45 117 118 CONECT 45 44 46 119 120 CONECT 46 45 47 121 122 CONECT 47 46 48 123 124 CONECT 48 47 49 125 126 CONECT 49 48 50 127 128 CONECT 50 49 51 129 130 CONECT 51 50 52 131 132 CONECT 52 51 53 133 134 CONECT 53 52 54 55 135 CONECT 54 53 136 137 138 CONECT 55 53 139 140 141 CONECT 56 33 57 10 142 CONECT 57 56 143 CONECT 58 8 59 60 144 CONECT 59 58 145 CONECT 60 58 61 62 146 CONECT 61 60 147 CONECT 62 60 63 6 148 CONECT 63 62 149 CONECT 64 1 CONECT 65 1 CONECT 66 1 CONECT 67 5 CONECT 68 5 CONECT 69 6 CONECT 70 8 CONECT 71 10 CONECT 72 11 CONECT 73 12 CONECT 74 13 CONECT 75 14 CONECT 76 14 CONECT 77 18 CONECT 78 18 CONECT 79 19 CONECT 80 19 CONECT 81 20 CONECT 82 20 CONECT 83 21 CONECT 84 21 CONECT 85 22 CONECT 86 22 CONECT 87 23 CONECT 88 23 CONECT 89 24 CONECT 90 24 CONECT 91 25 CONECT 92 25 CONECT 93 26 CONECT 94 26 CONECT 95 27 CONECT 96 27 CONECT 97 28 CONECT 98 28 CONECT 99 29 CONECT 100 30 CONECT 101 30 CONECT 102 30 CONECT 103 31 CONECT 104 31 CONECT 105 31 CONECT 106 33 CONECT 107 35 CONECT 108 35 CONECT 109 36 CONECT 110 37 CONECT 111 38 CONECT 112 38 CONECT 113 42 CONECT 114 42 CONECT 115 43 CONECT 116 43 CONECT 117 44 CONECT 118 44 CONECT 119 45 CONECT 120 45 CONECT 121 46 CONECT 122 46 CONECT 123 47 CONECT 124 47 CONECT 125 48 CONECT 126 48 CONECT 127 49 CONECT 128 49 CONECT 129 50 CONECT 130 50 CONECT 131 51 CONECT 132 51 CONECT 133 52 CONECT 134 52 CONECT 135 53 CONECT 136 54 CONECT 137 54 CONECT 138 54 CONECT 139 55 CONECT 140 55 CONECT 141 55 CONECT 142 56 CONECT 143 57 CONECT 144 58 CONECT 145 59 CONECT 146 60 CONECT 147 61 CONECT 148 62 CONECT 149 63 MASTER 0 0 0 0 0 0 0 0 149 0 300 0 END SMILES for NP0003307 (GGL.3)[H]O[C@@]([H])(C([H])([H])OC(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])O[C@]1([H])O[C@@]([H])(C([H])([H])OC(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@]([H])(O[H])[C@]([H])(O[C@]2([H])O[C@]([H])(C([H])([H])OC(=O)C([H])([H])[H])[C@]([H])(O[H])[C@]([H])(O[H])[C@]2([H])O[H])[C@@]1([H])O[H] INCHI for NP0003307 (GGL.3)InChI=1S/C47H86O16/c1-32(2)24-20-16-12-8-6-10-14-18-22-26-38(50)58-28-35(49)29-60-46-44(56)45(63-47-43(55)42(54)40(52)36(62-47)30-57-34(5)48)41(53)37(61-46)31-59-39(51)27-23-19-15-11-7-9-13-17-21-25-33(3)4/h32-33,35-37,40-47,49,52-56H,6-31H2,1-5H3/t35-,36+,37-,40-,41-,42-,43-,44+,45-,46+,47-/m0/s1 3D Structure for NP0003307 (GGL.3) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms |
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Chemical Formula | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (2R)-3-{[(2R,3R,4S,5S,6S)-4-{[(2S,3S,4S,5R,6R)-6-[(acetyloxy)methyl]-3,4,5-trihydroxyoxan-2-yl]oxy}-3,5-dihydroxy-6-{[(13-methyltetradecanoyl)oxy]methyl}oxan-2-yl]oxy}-2-hydroxypropyl 13-methyltetradecanoate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (2R)-3-{[(2R,3R,4S,5S,6S)-4-{[(2S,3S,4S,5R,6R)-6-[(acetyloxy)methyl]-3,4,5-trihydroxyoxan-2-yl]oxy}-3,5-dihydroxy-6-{[(13-methyltetradecanoyl)oxy]methyl}oxan-2-yl]oxy}-2-hydroxypropyl 13-methyltetradecanoate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | CC(C)CCCCCCCCCCCC(=O)OCC(O)COC1OC(COC(=O)CCCCCCCCCCCC(C)C)C(O)C(OC2OC(COC(C)=O)C(O)C(O)C2O)C1O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C47H86O16/c1-32(2)24-20-16-12-8-6-10-14-18-22-26-38(50)58-28-35(49)29-60-46-44(56)45(63-47-43(55)42(54)40(52)36(62-47)30-57-34(5)48)41(53)37(61-46)31-59-39(51)27-23-19-15-11-7-9-13-17-21-25-33(3)4/h32-33,35-37,40-47,49,52-56H,6-31H2,1-5H3 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | SRWSCZKHAKHLLC-UHFFFAOYSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species of Origin |
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Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Properties |
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Predicted Properties |
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External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NPAtlas ID | NPA008588 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | 78444110 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 139585493 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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