HMDB0112994 RDKit 3D PE-NMe(14:0/22:5(4Z,7Z,10Z,13Z,16Z)) 126125 0 0 0 0 0 0 0 0999 V2000 13.3996 2.6239 0.9319 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8673 2.5696 0.8787 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3599 1.7469 2.0123 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9194 1.6014 2.1889 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1260 0.9681 1.0650 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6459 -0.3501 0.7095 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9814 -0.7707 -0.4461 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9585 -0.1396 -1.7446 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4933 1.1914 -1.9894 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4375 1.5411 -2.7268 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5558 0.6667 -3.4225 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1455 0.5470 -3.1723 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4180 1.1237 -2.2794 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9613 2.0732 -1.2824 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3881 3.4219 -1.3822 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7744 4.0005 -0.3764 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5727 3.4254 0.9490 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1435 3.2905 1.3389 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6305 2.1082 1.6164 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3125 0.8085 1.5956 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6564 -0.1426 0.5842 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2708 -0.3981 0.9797 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8898 -0.0352 2.1368 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3065 -1.0048 0.2121 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0357 -1.2293 0.6702 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9795 -0.2805 0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2976 -0.2845 0.3067 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3374 -1.1128 0.0224 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1116 -2.1141 -0.6908 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7121 -0.8309 0.5502 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7518 -1.6872 -0.0631 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8503 -1.4031 -1.5597 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8962 -2.1686 -2.2306 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3117 -2.1442 -1.9084 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2290 -1.0501 -1.9808 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2642 0.1265 -1.1451 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1186 1.0387 -1.1024 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4748 2.2985 -0.2255 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2216 3.1224 -0.2499 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3211 4.3811 0.5550 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4323 5.2484 0.0165 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5398 6.5423 0.8199 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3956 -2.6562 0.6644 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3338 -3.2479 -0.5952 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7689 -4.8657 -0.4463 P 0 0 0 0 0 5 0 0 0 0 0 0 -0.6557 -5.6996 -1.0555 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1771 -5.2126 -1.3156 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9469 -5.2469 1.1807 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2162 -5.7790 1.4418 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2794 -6.0918 2.9244 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2118 -7.0608 3.1830 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6175 -8.2933 2.4999 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8414 1.6960 0.5480 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7083 3.4545 0.2826 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7004 2.7565 1.9801 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5117 3.6070 0.9057 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6312 2.1260 -0.1103 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8098 0.7133 1.9406 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8276 2.1528 2.9724 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7458 0.9901 3.1405 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4582 2.6046 2.4423 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0756 0.7577 1.5301 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9904 1.6989 0.2670 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7542 -1.0627 1.5819 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3738 -1.8469 -0.4644 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0900 -0.1336 -2.0989 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5321 -0.8546 -2.5215 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0381 2.0857 -1.6094 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2423 2.6450 -2.8260 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9715 -0.4014 -3.3615 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7299 0.8180 -4.5818 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5469 -0.1534 -3.8484 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3063 0.9079 -2.2396 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0078 2.0004 -1.0195 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4964 1.6075 -0.2980 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4717 3.9616 -2.3151 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3712 5.0157 -0.5400 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1275 2.5603 1.2498 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9329 4.2736 1.6684 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5112 4.1941 1.3931 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5506 2.1530 1.8937 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0237 0.3209 2.5909 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3797 0.7787 1.5830 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7839 0.2287 -0.4457 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2223 -1.0943 0.6509 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0094 -0.8825 1.7598 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8714 -0.4768 -1.1197 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5747 0.7809 0.0664 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7105 -1.0385 1.6604 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9556 0.2530 0.4359 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7414 -1.5585 0.4060 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4334 -2.7663 0.0851 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8587 -1.8029 -2.0275 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7552 -0.3296 -1.7676 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7979 -1.9167 -3.3535 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5129 -3.2646 -2.2566 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7648 -3.0452 -2.5303 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4545 -2.6482 -0.8444 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.3418 -1.4786 -1.9877 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2147 -0.6794 -3.1143 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4499 -0.2068 -0.0434 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.2414 0.7199 -1.3182 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3105 0.5977 -0.4520 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6626 1.3566 -2.0395 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6583 1.8995 0.7689 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3019 2.8159 -0.7075 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3973 2.4567 0.1014 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9832 3.3306 -1.3279 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3371 4.9039 0.4684 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5243 4.1090 1.6279 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3828 4.6610 0.1201 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2208 5.4480 -1.0500 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6089 6.7214 1.0438 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9257 6.3938 1.7387 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0826 7.3372 0.1982 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3889 -2.8502 1.0922 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7091 -3.2536 1.3578 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2247 -4.7159 -2.1684 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3124 -6.6925 0.8271 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9689 -5.0305 1.1485 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2195 -6.6218 3.1300 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1537 -5.1912 3.5413 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2715 -7.2568 4.2073 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1967 -9.1813 3.0138 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2310 -8.3055 1.4564 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7298 -8.3187 2.4347 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 2 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 2 0 22 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 2 0 28 30 1 0 30 31 1 0 31 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 25 43 1 0 43 44 1 0 44 45 1 0 45 46 2 0 45 47 1 0 45 48 1 0 48 49 1 0 49 50 1 0 50 51 1 0 51 52 1 0 1 53 1 0 1 54 1 0 1 55 1 0 2 56 1 0 2 57 1 0 3 58 1 0 3 59 1 0 4 60 1 0 4 61 1 0 5 62 1 0 5 63 1 0 6 64 1 0 7 65 1 0 8 66 1 0 8 67 1 0 9 68 1 0 10 69 1 0 11 70 1 0 11 71 1 0 12 72 1 0 13 73 1 0 14 74 1 0 14 75 1 0 15 76 1 0 16 77 1 0 17 78 1 0 17 79 1 0 18 80 1 0 19 81 1 0 20 82 1 0 20 83 1 0 21 84 1 0 21 85 1 0 25 86 1 0 26 87 1 0 26 88 1 0 30 89 1 0 30 90 1 0 31 91 1 0 31 92 1 0 32 93 1 0 32 94 1 0 33 95 1 0 33 96 1 0 34 97 1 0 34 98 1 0 35 99 1 0 35100 1 0 36101 1 0 36102 1 0 37103 1 0 37104 1 0 38105 1 0 38106 1 0 39107 1 0 39108 1 0 40109 1 0 40110 1 0 41111 1 0 41112 1 0 42113 1 0 42114 1 0 42115 1 0 43116 1 0 43117 1 0 47118 1 0 49119 1 0 49120 1 0 50121 1 0 50122 1 0 51123 1 0 52124 1 0 52125 1 0 52126 1 0 M END