HMDB0094951 RDKit 3D TG(12:0/i-12:0/a-13:0)[rac] 122121 0 0 0 0 0 0 0 0999 V2000 9.9533 2.9437 2.6443 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7617 3.7965 3.0146 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7326 3.0318 3.7900 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1822 1.8581 3.0351 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1385 1.1097 3.8759 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5947 -0.0615 3.1092 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5566 -0.8572 3.8729 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0942 -1.9950 3.0204 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0391 -2.8725 3.7090 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7209 -3.9533 2.7141 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7086 -4.9491 3.1282 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3688 -4.4295 3.4252 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1574 -3.1980 3.4032 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6734 -5.2765 3.7268 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9887 -4.9261 4.0114 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6994 -4.2275 2.8735 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6087 -5.0397 1.5874 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0132 -4.2982 0.4587 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2199 -3.2452 0.0387 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1685 -3.0187 0.6811 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5672 -2.4084 -1.1078 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6198 -1.2300 -1.3377 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6838 -0.3123 -0.1888 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8002 0.8917 -0.1848 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9114 1.9138 -1.2042 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7025 1.7132 -2.6242 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6175 1.1906 -3.0788 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6290 1.0613 -4.5890 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9641 0.5269 -5.0810 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1752 -0.8244 -4.4657 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9476 0.5273 -6.5756 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8596 -0.3221 -7.1738 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0028 -3.9025 3.2046 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5046 -2.6202 3.1418 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7321 -1.7239 2.7347 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8766 -2.2875 3.5319 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4880 -1.0337 3.0887 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8129 -0.8312 1.6613 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7299 -0.8841 0.6457 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3000 -0.6540 -0.7592 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9762 0.6653 -0.9133 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0599 1.8407 -0.6828 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8496 3.1344 -0.8329 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9520 4.3369 -0.6294 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7411 5.6216 -0.7712 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8537 4.3484 -1.6949 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6428 2.0701 2.0386 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5147 2.6582 3.5629 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6784 3.5055 2.0219 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3937 4.3305 2.1351 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1543 4.5868 3.7142 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2131 2.7053 4.7326 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9248 3.7498 4.0569 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6979 2.1537 2.0806 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0027 1.1498 2.8195 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3438 1.8530 4.0881 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5991 0.8096 4.8442 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1103 0.3224 2.1834 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4511 -0.7266 2.8621 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0938 -1.3012 4.7582 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7005 -0.2377 4.1692 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8834 -2.5918 2.5642 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5235 -1.5450 2.1505 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1877 -2.1938 3.9010 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4973 -3.2806 4.6365 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5039 -3.5198 1.7107 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6854 -4.5228 2.5470 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6179 -5.6919 2.2796 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1276 -5.5593 3.9607 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0169 -4.2244 4.8774 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5492 -5.8331 4.3378 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1402 -3.2949 2.6524 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5437 -5.2953 1.4606 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2168 -5.9729 1.6725 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4579 -3.0475 -2.0302 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6085 -2.0867 -1.1060 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5849 -1.6386 -1.4215 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9719 -0.7963 -2.2782 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4197 -0.8761 0.7530 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7382 0.0313 0.0339 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2565 0.5727 0.0572 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0700 1.4058 0.8063 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9566 2.3719 -1.0904 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2742 2.8047 -0.8691 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5340 1.2376 -3.1563 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7271 2.7740 -3.0901 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8882 0.2042 -2.6790 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4590 1.8852 -2.8152 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1321 0.2956 -4.9180 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3322 2.0076 -5.0862 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7623 1.2194 -4.7435 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7377 -1.5126 -5.1260 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2306 -1.3092 -4.1190 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7956 -0.6890 -3.5520 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7196 1.5838 -6.8931 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9287 0.2945 -7.0155 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6517 -1.2502 -6.6432 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1220 -0.5776 -8.2311 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1197 0.2356 -7.2489 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5559 -3.1512 3.2681 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9060 -2.2884 4.6726 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4841 -0.9336 3.6465 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9074 -0.1497 3.5005 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3314 0.1769 1.5169 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6632 -1.5436 1.3896 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3111 -1.9240 0.6008 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9511 -0.1700 0.8861 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0600 -1.4667 -0.9104 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5315 -0.7791 -1.5368 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3520 0.7576 -1.9796 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8668 0.7852 -0.2991 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6118 1.8410 0.3309 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2176 1.8682 -1.4091 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3562 3.2246 -1.7897 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5872 3.1496 0.0159 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4519 4.3553 0.3508 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3144 5.8430 0.1597 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0717 6.4925 -0.9299 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4475 5.6115 -1.6273 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2466 4.0180 -2.6755 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4717 5.3996 -1.8307 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9936 3.7294 -1.4216 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 29 31 1 0 31 32 1 0 16 33 1 0 33 34 1 0 34 35 2 0 34 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 44 46 1 0 1 47 1 0 1 48 1 0 1 49 1 0 2 50 1 0 2 51 1 0 3 52 1 0 3 53 1 0 4 54 1 0 4 55 1 0 5 56 1 0 5 57 1 0 6 58 1 0 6 59 1 0 7 60 1 0 7 61 1 0 8 62 1 0 8 63 1 0 9 64 1 0 9 65 1 0 10 66 1 0 10 67 1 0 11 68 1 0 11 69 1 0 15 70 1 0 15 71 1 0 16 72 1 6 17 73 1 0 17 74 1 0 21 75 1 0 21 76 1 0 22 77 1 0 22 78 1 0 23 79 1 0 23 80 1 0 24 81 1 0 24 82 1 0 25 83 1 0 25 84 1 0 26 85 1 0 26 86 1 0 27 87 1 0 27 88 1 0 28 89 1 0 28 90 1 0 29 91 1 0 30 92 1 0 30 93 1 0 30 94 1 0 31 95 1 0 31 96 1 0 32 97 1 0 32 98 1 0 32 99 1 0 36100 1 0 36101 1 0 37102 1 0 37103 1 0 38104 1 0 38105 1 0 39106 1 0 39107 1 0 40108 1 0 40109 1 0 41110 1 0 41111 1 0 42112 1 0 42113 1 0 43114 1 0 43115 1 0 44116 1 0 45117 1 0 45118 1 0 45119 1 0 46120 1 0 46121 1 0 46122 1 0 M END