HMDB0096092 RDKit 3D TG(12:0/i-20:0/a-17:0)[rac] 158157 0 0 0 0 0 0 0 0999 V2000 -3.3346 -1.7469 0.9299 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3608 -0.7839 2.0964 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7459 -0.8049 2.6773 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9142 0.1345 3.8361 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0140 -0.1438 5.0112 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1910 0.8110 6.1192 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0398 2.2418 5.9672 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8887 3.0409 5.6426 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0630 3.0596 4.4493 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2461 1.8770 4.1230 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3768 2.1599 2.8605 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4889 0.9872 2.5685 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6857 0.9673 3.0397 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1193 -0.1111 1.8205 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9592 -1.2212 1.5498 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4151 -1.9507 2.7775 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2134 -2.4775 3.5525 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4455 -3.4805 2.8178 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6091 -4.0571 3.2660 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1028 -3.6792 4.3528 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2586 -5.1246 2.4271 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6756 -5.2729 2.8666 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4244 -6.3315 2.0740 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3653 -6.0322 0.5936 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1820 -7.0611 -0.1431 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0960 -6.8617 -1.6430 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5164 -5.4751 -2.0771 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3848 -5.4130 -3.5904 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6989 -4.0672 -4.1503 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0643 -3.5469 -3.8714 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2789 -2.1949 -4.4749 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3025 -1.2146 -3.9088 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4479 0.1893 -4.4641 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2548 0.2719 -5.9397 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5843 1.1178 -3.6707 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1256 0.7852 -3.6902 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2842 -3.0336 2.4985 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5809 -3.0390 2.9677 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9555 -2.0186 3.6666 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5957 -4.0678 2.7700 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9282 -4.4047 1.3587 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4315 -3.3235 0.4839 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5049 -2.1991 0.1834 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2286 -1.2090 -0.7397 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2647 -0.1214 -1.0827 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8702 0.9357 -1.9759 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8429 1.9812 -2.3383 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3854 3.0913 -3.2111 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1891 4.0063 -3.4949 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4805 5.1822 -4.3143 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4585 6.1781 -3.7736 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0246 6.7848 -2.4656 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9753 7.7998 -1.9074 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3468 7.3288 -1.6069 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1276 8.5153 -1.0601 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5264 8.0316 -0.7533 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3897 9.1476 -0.2011 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4978 6.8440 0.1737 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0535 -1.1754 -0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3283 -2.1833 0.6993 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5639 -2.5000 1.0756 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5773 -1.0810 2.7999 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1493 0.2559 1.7698 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0926 -1.8138 2.9612 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4289 -0.4543 1.8776 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9758 -0.0377 4.1996 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9106 1.1979 3.5237 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4239 -1.1563 5.4559 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9929 -0.4052 4.8198 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4527 0.4585 6.9345 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1841 0.5442 6.6377 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8858 2.6496 5.2574 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5238 2.6805 6.9609 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1438 3.0467 6.5760 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2615 4.1645 5.7433 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3127 3.9406 4.4811 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6844 3.3921 3.5425 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5849 1.6208 4.9663 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7813 0.9733 3.8111 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2599 3.0137 3.1205 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0224 2.4575 2.0161 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3518 -1.9221 0.9359 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8265 -0.9525 0.9387 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9924 -1.2413 3.4141 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4349 -1.5836 3.7216 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5416 -2.8339 4.5491 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1470 -4.8785 1.3528 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7140 -6.0601 2.6414 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1884 -4.3011 2.8315 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6961 -5.5980 3.9260 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4867 -6.2725 2.3849 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0650 -7.3382 2.2733 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3356 -6.0632 0.1998 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8500 -5.0337 0.4220 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7651 -8.0524 0.0976 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2169 -7.0308 0.2040 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8071 -7.5773 -2.1200 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0889 -7.0943 -2.0207 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5716 -5.2784 -1.8492 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8498 -4.7435 -1.5913 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3350 -5.6699 -3.8852 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0203 -6.2081 -4.0528 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6086 -4.1325 -5.2711 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8618 -3.3990 -3.8539 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2079 -3.4637 -2.7720 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8094 -4.2480 -4.2785 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2770 -2.2470 -5.5821 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3243 -1.8730 -4.2001 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2467 -1.4760 -4.0152 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4869 -1.1635 -2.8034 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5156 0.4909 -4.2547 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2928 -0.6967 -6.4755 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9574 1.0241 -6.3779 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2244 0.6915 -6.1167 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9137 1.0320 -2.5960 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7415 2.1803 -3.9437 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5122 1.6652 -4.0367 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8341 -0.0442 -4.3446 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7198 0.5327 -2.6778 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5591 -3.8191 3.2936 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1707 -5.0167 3.2482 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5976 -5.3241 1.3065 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9795 -4.7965 0.8613 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7053 -3.7878 -0.5050 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3487 -2.8663 0.9493 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6340 -2.5649 -0.4263 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0968 -1.6538 1.0275 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6377 -1.7169 -1.6267 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0694 -0.7367 -0.1838 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9794 0.3750 -0.1213 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3606 -0.5877 -1.5539 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6557 1.4580 -1.3847 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3382 0.5001 -2.8718 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9791 1.4725 -2.8629 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4232 2.3540 -1.3934 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1782 3.6052 -2.6500 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8022 2.7140 -4.1516 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7141 4.1839 -2.5204 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4810 3.3496 -4.0716 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5672 5.7392 -4.6033 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9133 4.8307 -5.2996 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4481 5.6960 -3.6458 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5940 6.9629 -4.5431 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0736 7.3551 -2.6856 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7178 6.0246 -1.7212 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0086 8.6595 -2.6080 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5197 8.1292 -0.9269 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3560 6.5698 -0.7869 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9116 6.9147 -2.4374 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1747 9.3476 -1.7888 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6660 8.8291 -0.1036 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9907 7.7074 -1.7026 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1662 10.0664 -0.7413 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2029 9.2244 0.8844 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4536 8.8224 -0.3965 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3918 5.9258 -0.4369 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6640 6.9175 0.9009 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4825 6.7546 0.6834 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 2 0 12 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 2 0 19 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 31 32 1 0 32 33 1 0 33 34 1 0 33 35 1 0 35 36 1 0 16 37 1 0 37 38 1 0 38 39 2 0 38 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 52 53 1 0 53 54 1 0 54 55 1 0 55 56 1 0 56 57 1 0 56 58 1 0 1 59 1 0 1 60 1 0 1 61 1 0 2 62 1 0 2 63 1 0 3 64 1 0 3 65 1 0 4 66 1 0 4 67 1 0 5 68 1 0 5 69 1 0 6 70 1 0 6 71 1 0 7 72 1 0 7 73 1 0 8 74 1 0 8 75 1 0 9 76 1 0 9 77 1 0 10 78 1 0 10 79 1 0 11 80 1 0 11 81 1 0 15 82 1 0 15 83 1 0 16 84 1 1 17 85 1 0 17 86 1 0 21 87 1 0 21 88 1 0 22 89 1 0 22 90 1 0 23 91 1 0 23 92 1 0 24 93 1 0 24 94 1 0 25 95 1 0 25 96 1 0 26 97 1 0 26 98 1 0 27 99 1 0 27100 1 0 28101 1 0 28102 1 0 29103 1 0 29104 1 0 30105 1 0 30106 1 0 31107 1 0 31108 1 0 32109 1 0 32110 1 0 33111 1 0 34112 1 0 34113 1 0 34114 1 0 35115 1 0 35116 1 0 36117 1 0 36118 1 0 36119 1 0 40120 1 0 40121 1 0 41122 1 0 41123 1 0 42124 1 0 42125 1 0 43126 1 0 43127 1 0 44128 1 0 44129 1 0 45130 1 0 45131 1 0 46132 1 0 46133 1 0 47134 1 0 47135 1 0 48136 1 0 48137 1 0 49138 1 0 49139 1 0 50140 1 0 50141 1 0 51142 1 0 51143 1 0 52144 1 0 52145 1 0 53146 1 0 53147 1 0 54148 1 0 54149 1 0 55150 1 0 55151 1 0 56152 1 0 57153 1 0 57154 1 0 57155 1 0 58156 1 0 58157 1 0 58158 1 0 M END