HMDB0112734 RDKit 3D PS(22:0/24:0) 166165 0 0 0 0 0 0 0 0999 V2000 0.6149 -6.1531 -7.3556 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0246 -4.9296 -6.6041 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8502 -5.0918 -5.1068 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6797 -6.2120 -4.5619 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4615 -6.3511 -3.0922 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7747 -5.1217 -2.2917 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5282 -5.5042 -0.8213 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8272 -4.2502 0.0186 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6656 -4.5662 1.4853 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9307 -3.3429 2.3357 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2930 -2.7612 2.0695 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5041 -1.5592 2.9853 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8623 -0.9194 2.6383 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1305 0.2661 3.5206 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3405 1.0250 3.1728 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4728 1.7178 1.8793 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5646 2.8196 1.5309 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1434 2.5327 1.3496 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7966 1.6308 0.1629 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3181 1.4048 0.2472 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7696 0.5533 -0.9138 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3149 0.4189 -0.6245 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5443 -0.2934 -1.6054 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5997 0.3778 -2.9142 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3482 1.0976 -3.3333 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7325 0.2363 -3.7241 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7598 0.9560 -4.9667 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.9001 2.0325 -4.7980 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7045 2.7595 -3.6632 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7014 3.5856 -3.2480 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7380 3.7896 -4.0223 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7456 4.2124 -1.9077 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3877 4.7361 -1.4494 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5736 5.2243 -0.0517 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6327 5.7457 0.6498 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1452 6.0748 2.0667 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2005 6.5417 2.9854 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6176 6.8137 4.3767 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0443 5.5670 4.8344 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6082 5.6489 6.2678 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3049 4.3143 6.4802 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8928 4.1581 7.8273 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6240 2.8205 7.9629 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7891 2.7353 7.0460 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5224 1.4067 7.0904 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6074 0.2941 6.6221 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2718 -1.0509 6.6089 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3311 -2.1071 6.0995 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8471 -1.8563 4.7057 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9623 -1.7891 3.6959 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4349 -1.5283 2.3060 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4887 -2.5933 1.8143 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1407 0.0782 -6.1088 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3469 -1.0265 -6.3346 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9766 -1.8988 -7.6522 P 0 0 0 0 0 5 0 0 0 0 0 0 -2.9996 -1.0504 -8.4042 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7490 -2.3489 -8.7219 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7889 -3.2897 -7.1449 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8623 -2.9872 -6.3280 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6529 -4.1943 -5.8751 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.7494 -3.7061 -5.0196 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8540 -5.1527 -5.0974 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1146 -5.3866 -3.8850 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8059 -5.8185 -5.6679 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0472 -5.8251 -8.2665 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1058 -6.7299 -6.7251 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4539 -6.7901 -7.6812 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3781 -4.0833 -6.8998 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0812 -4.6889 -6.8555 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2164 -5.2773 -4.9008 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1642 -4.1112 -4.6663 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7464 -6.1600 -4.8440 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2942 -7.1590 -5.0393 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4083 -6.6970 -2.9192 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1502 -7.1590 -2.7434 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8290 -4.8313 -2.4575 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0782 -4.2783 -2.4971 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4498 -5.7563 -0.7608 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1937 -6.2997 -0.4834 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1413 -3.4492 -0.3161 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8673 -3.9219 -0.2167 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5775 -4.8226 1.6427 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2423 -5.4505 1.7854 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8787 -3.5816 3.4186 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1170 -2.6139 2.1078 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0964 -3.4965 2.2101 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3485 -2.4366 1.0038 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7231 -0.7888 2.8204 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5234 -1.9163 4.0326 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0404 -0.7904 1.5879 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5953 -1.7510 2.9444 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3951 -0.2096 4.5610 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2173 0.7915 3.7662 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6399 1.7459 3.9908 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2117 0.2745 3.2023 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4700 0.9597 1.0445 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5618 2.0841 1.8422 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7385 3.7302 2.1917 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9351 3.2285 0.5240 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5666 2.1291 2.1935 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6188 3.5294 1.0496 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9827 2.2819 -0.7366 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4150 0.7414 0.1032 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0124 0.8836 1.1718 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7751 2.3694 0.1757 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2201 -0.4690 -0.7995 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0448 0.9935 -1.8720 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2458 -0.1726 0.3410 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1502 1.4037 -0.3412 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1827 -1.3378 -1.7315 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5650 -0.3354 -1.2016 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8311 1.4711 -5.1202 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8217 1.4297 -4.7413 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8420 2.6761 -5.7058 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4308 5.1104 -2.0338 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2048 3.5308 -1.1692 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1015 5.5820 -2.0977 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3834 3.9706 -1.5658 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0937 4.4278 0.5458 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3501 6.0431 -0.1035 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4915 5.0807 0.6653 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9382 6.7101 0.1985 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6943 6.7886 2.0401 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2557 5.1017 2.4853 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7070 7.4579 2.6426 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0117 5.8014 3.1659 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0452 7.6713 4.2590 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4766 7.0393 5.0603 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6790 4.7386 4.8500 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9606 5.3581 4.2211 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2474 6.5172 6.4038 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2668 5.7363 6.9328 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0358 4.1658 5.6860 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5162 3.5080 6.3771 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5720 4.9922 8.1305 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0772 4.1236 8.5771 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9499 2.7532 9.0258 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8563 2.0449 7.8029 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4357 2.8798 5.9922 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5180 3.5443 7.3209 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4563 1.4539 6.5203 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8030 1.2436 8.1563 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6746 0.3114 7.1891 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3358 0.5770 5.5603 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2459 -1.0555 6.1077 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4810 -1.3041 7.6852 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8100 -3.1215 6.1058 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4624 -2.1696 6.7814 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1104 -2.6375 4.4116 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2970 -0.8977 4.6724 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7104 -1.0280 3.9130 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4094 -2.8262 3.6691 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8923 -0.5546 2.3330 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2767 -1.3689 1.5986 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9270 -3.5892 1.7848 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1935 -2.2780 0.7744 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5425 -2.5654 2.4036 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0992 0.6653 -7.0823 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2104 -0.2553 -5.9971 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1069 -2.8107 -9.5112 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5475 -2.2860 -6.8283 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4920 -2.4916 -5.3831 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1096 -4.7069 -6.7275 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2283 -4.4874 -4.5138 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2784 -3.1272 -4.2883 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3874 -6.6379 -5.2373 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 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 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 2 0 24 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 2 0 30 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 36 37 1 0 37 38 1 0 38 39 1 0 39 40 1 0 40 41 1 0 41 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 27 53 1 0 53 54 1 0 54 55 1 0 55 56 2 0 55 57 1 0 55 58 1 0 58 59 1 0 59 60 1 0 60 61 1 0 60 62 1 0 62 63 2 0 62 64 1 0 1 65 1 0 1 66 1 0 1 67 1 0 2 68 1 0 2 69 1 0 3 70 1 0 3 71 1 0 4 72 1 0 4 73 1 0 5 74 1 0 5 75 1 0 6 76 1 0 6 77 1 0 7 78 1 0 7 79 1 0 8 80 1 0 8 81 1 0 9 82 1 0 9 83 1 0 10 84 1 0 10 85 1 0 11 86 1 0 11 87 1 0 12 88 1 0 12 89 1 0 13 90 1 0 13 91 1 0 14 92 1 0 14 93 1 0 15 94 1 0 15 95 1 0 16 96 1 0 16 97 1 0 17 98 1 0 17 99 1 0 18100 1 0 18101 1 0 19102 1 0 19103 1 0 20104 1 0 20105 1 0 21106 1 0 21107 1 0 22108 1 0 22109 1 0 23110 1 0 23111 1 0 27112 1 6 28113 1 0 28114 1 0 32115 1 0 32116 1 0 33117 1 0 33118 1 0 34119 1 0 34120 1 0 35121 1 0 35122 1 0 36123 1 0 36124 1 0 37125 1 0 37126 1 0 38127 1 0 38128 1 0 39129 1 0 39130 1 0 40131 1 0 40132 1 0 41133 1 0 41134 1 0 42135 1 0 42136 1 0 43137 1 0 43138 1 0 44139 1 0 44140 1 0 45141 1 0 45142 1 0 46143 1 0 46144 1 0 47145 1 0 47146 1 0 48147 1 0 48148 1 0 49149 1 0 49150 1 0 50151 1 0 50152 1 0 51153 1 0 51154 1 0 52155 1 0 52156 1 0 52157 1 0 53158 1 0 53159 1 0 57160 1 0 59161 1 0 59162 1 0 60163 1 6 61164 1 0 61165 1 0 64166 1 0 M END