HMDB0029951 RDKit 3D 45,46,47-Trinoryessotoxin 153163 0 0 0 0 0 0 0 0999 V2000 -9.9654 5.0212 -0.5436 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0154 3.8344 -1.1104 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.8776 2.7617 -0.6222 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.8567 1.5918 -1.1828 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.6978 0.4181 -0.7761 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.9502 0.9792 -0.2300 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.8996 -0.3080 -1.9449 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.0199 -0.4461 0.2673 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6912 -0.6882 0.0512 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.3573 -1.7809 -0.6825 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9638 -1.6545 -1.2853 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1771 -2.8633 -0.9479 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8159 -2.7568 -1.1945 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1821 -1.7515 -0.5110 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6935 -2.1414 -0.5312 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8589 -1.0377 0.1180 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7366 -0.0405 -0.7870 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6085 0.7101 -0.7681 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3335 -0.0318 -0.5109 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7817 0.9232 -0.8439 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9651 0.3311 -0.4946 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9456 0.7751 -1.4134 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8521 -0.3301 -1.7812 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2413 -0.2556 -1.2323 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4106 -1.2427 -0.2958 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6197 -1.1111 0.4279 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7856 -1.4041 -0.4307 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9748 -0.4834 -0.2333 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1366 -1.1668 -0.2866 O 0 0 0 0 0 0 0 0 0 0 0 0 11.2113 -0.2706 -0.3793 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1783 0.2139 -1.8047 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4102 -1.0714 -0.0343 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8220 -2.1897 -0.8865 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2461 -1.5267 -2.0753 O 0 0 0 0 0 0 0 0 0 0 0 0 14.7309 -2.2498 -2.4222 S 0 0 0 0 0 6 0 0 0 0 0 0 15.1849 -3.0894 -1.2266 O 0 0 0 0 0 0 0 0 0 0 0 0 14.8185 -2.8588 -3.7025 O 0 0 0 0 0 0 0 0 0 0 0 0 15.8484 -0.8992 -2.3446 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1668 0.9229 0.5262 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3464 0.8324 1.3414 O 0 0 0 0 0 0 0 0 0 0 0 0 12.5880 2.2033 2.2399 S 0 0 0 0 0 6 0 0 0 0 0 0 11.8219 3.3761 1.7527 O 0 0 0 0 0 0 0 0 0 0 0 0 12.1991 1.9670 3.6941 O 0 0 0 0 0 0 0 0 0 0 0 0 14.2152 2.5936 2.2699 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0664 0.9021 1.5537 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8642 0.1480 1.1215 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7218 0.9634 1.0435 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6645 0.1233 1.2519 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4235 0.9480 0.8504 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6076 1.0943 -0.6680 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9136 2.1378 -1.2035 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5723 1.9765 -0.7781 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8632 3.2521 -1.0328 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4176 3.2105 -1.2418 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6249 2.3005 -0.2939 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2274 2.4541 1.1069 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6190 2.8094 -0.2559 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7095 2.0260 -0.0684 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7907 2.7819 -0.9024 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2882 2.0506 1.2926 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9089 1.0593 2.3017 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7238 -0.1784 2.4023 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5402 -0.2660 3.7033 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6584 -0.4646 1.2913 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4899 -1.5202 1.7217 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6222 -1.4880 0.8754 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6007 -2.4262 1.4553 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0681 -3.2069 2.4980 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.3079 -3.3016 0.4848 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6570 -4.6954 0.5420 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6242 -3.4846 0.9028 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.5546 -3.1147 -0.0079 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.8808 -2.9554 0.7856 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.6764 -1.8171 0.1645 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.7823 -2.1017 -0.4055 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3191 5.8196 -0.8944 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5701 5.2432 0.3462 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3938 3.6605 -1.9774 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.5739 2.8906 0.2166 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1432 1.4514 -1.9814 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.8376 0.3791 -0.0804 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.2489 1.9236 -0.8026 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.6938 1.3493 0.8304 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.5565 0.1437 -2.7586 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1820 0.0061 1.2663 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0661 -1.7944 -1.5681 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9970 -1.5731 -2.3891 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5258 -0.7084 -0.9355 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5501 -3.6918 -1.5789 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2325 -0.8256 -1.1507 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3536 -2.1733 -1.5961 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5398 -3.0777 0.0072 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9462 -1.5334 0.4551 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4736 1.0068 -1.8658 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1982 -0.5125 0.4367 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2924 -0.8551 -1.2875 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7861 0.9963 -1.9738 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4194 1.1541 -2.3393 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8615 -0.4635 -2.9058 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3759 -1.2993 -1.4381 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9408 -0.4370 -2.0731 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5429 -1.9669 1.1729 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1951 -2.4467 -0.2526 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5910 -1.4007 -1.5167 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9686 0.3214 -0.9934 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5835 -0.4908 -2.4410 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1360 0.3358 -2.2936 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6991 1.2415 -1.8688 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3433 -1.3718 1.0497 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2763 -0.2772 -0.0376 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5067 -2.8696 -0.4997 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8603 -2.7862 -1.2057 H 0 0 0 0 0 0 0 0 0 0 0 0 15.6916 -0.5392 -1.3963 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1812 1.9038 0.0746 H 0 0 0 0 0 0 0 0 0 0 0 0 14.7234 1.7716 2.4766 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7731 1.9634 1.8000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4243 0.4930 2.5233 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6442 -0.6873 1.8485 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5776 -0.0318 2.3416 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6000 0.2497 1.1016 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4117 1.9079 1.3655 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7015 1.2985 -0.8507 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6635 1.8559 0.3287 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3109 3.6825 -1.9830 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2158 3.9911 -0.2525 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1986 2.8428 -2.2713 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0088 4.2390 -1.1966 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5937 1.4793 1.4809 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9510 3.2791 1.1677 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4324 2.7643 1.8523 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7524 2.2633 -0.7214 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8597 3.7729 -0.4111 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4936 2.8281 -1.9563 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4189 2.1156 1.3197 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0052 3.0802 1.6873 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0245 1.5597 3.3210 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8139 0.7978 2.3284 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0310 -1.0731 2.4774 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7988 0.8006 3.9361 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4800 -0.7950 3.5568 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9321 -0.7259 4.5139 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3212 0.3317 0.9769 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9751 -0.4184 0.9377 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3965 -1.8050 1.9716 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7859 -3.4594 3.1060 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3136 -5.4714 0.0869 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3474 -4.9454 1.5829 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7458 -4.6271 -0.0801 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6686 -3.8961 -0.7690 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.3996 -3.8925 0.7652 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6682 -2.6661 1.8198 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.0860 -3.1770 -0.3810 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.4421 -1.4517 -0.9163 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 1 0 5 7 1 0 5 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 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 30 31 1 0 30 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 35 36 2 0 35 37 2 0 35 38 1 0 30 39 1 0 39 40 1 0 40 41 1 0 41 42 2 0 41 43 2 0 41 44 1 0 39 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 54 55 1 0 55 56 1 0 55 57 1 0 57 58 1 0 58 59 1 0 58 60 1 0 60 61 1 0 61 62 1 0 62 63 1 0 62 64 1 0 64 65 1 0 65 66 1 0 66 67 1 0 67 68 1 0 67 69 1 0 69 70 1 0 69 71 1 0 71 72 1 0 72 73 1 0 73 74 1 0 74 75 2 3 74 8 1 0 72 10 1 0 69 12 1 0 66 14 1 0 64 16 1 0 58 18 1 0 55 20 1 0 52 22 1 0 50 24 1 0 48 26 1 0 46 28 1 0 1 76 1 0 1 77 1 0 2 78 1 0 3 79 1 0 4 80 1 0 6 81 1 0 6 82 1 0 6 83 1 0 7 84 1 0 8 85 1 0 10 86 1 0 11 87 1 0 11 88 1 0 12 89 1 0 14 90 1 0 15 91 1 0 15 92 1 0 16 93 1 0 18 94 1 0 19 95 1 0 19 96 1 0 20 97 1 0 22 98 1 0 23 99 1 0 23100 1 0 24101 1 0 26102 1 0 27103 1 0 27104 1 0 28105 1 0 31106 1 0 31107 1 0 31108 1 0 32109 1 0 32110 1 0 33111 1 0 33112 1 0 38113 1 0 39114 1 0 44115 1 0 45116 1 0 45117 1 0 46118 1 0 48119 1 0 49120 1 0 49121 1 0 50122 1 0 52123 1 0 53124 1 0 53125 1 0 54126 1 0 54127 1 0 56128 1 0 56129 1 0 56130 1 0 59131 1 0 59132 1 0 59133 1 0 60134 1 0 60135 1 0 61136 1 0 61137 1 0 62138 1 0 63139 1 0 63140 1 0 63141 1 0 64142 1 0 66143 1 0 67144 1 0 68145 1 0 70146 1 0 70147 1 0 70148 1 0 72149 1 0 73150 1 0 73151 1 0 75152 1 0 75153 1 0 M END