HMDB0109682 RDKit 3D TG(19:0/12:0/a-13:0)[rac] 143142 0 0 0 0 0 0 0 0999 V2000 2.7850 -2.6247 -0.6822 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5258 -3.4091 -0.4736 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9479 -3.0550 0.8880 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8763 -3.3705 2.0103 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2545 -2.9724 3.3220 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0256 -3.6895 3.5455 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7143 -3.3769 4.8532 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0429 -1.9276 5.0359 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9091 -1.3726 3.9400 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2372 0.1083 4.2025 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0486 0.6379 3.0700 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4706 2.0852 3.2159 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2286 2.4991 1.9752 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7154 3.9383 2.0773 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4144 4.3367 0.7887 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4611 4.3471 -0.3897 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3984 5.4065 -0.2240 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4127 5.4142 -1.3641 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6294 4.1616 -1.4249 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7598 3.2833 -0.4965 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7243 3.8279 -2.4315 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0624 2.6028 -2.2934 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8849 2.2182 -3.3640 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2935 1.6489 -4.6091 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7608 0.7582 -4.2227 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4473 0.0446 -5.1727 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1268 0.1582 -6.3761 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5446 -0.8367 -4.7813 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0778 -0.4993 -3.3967 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2486 -1.4477 -3.1381 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8797 -1.1975 -1.8252 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1509 -1.3473 -0.5855 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7670 -2.5842 0.0706 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0692 -3.7045 -0.5920 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9492 -4.5027 -1.4827 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2794 -5.6287 -2.2210 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6678 -6.6384 -1.2569 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2236 -5.2267 -3.1887 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6965 -6.5287 -3.8102 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8643 3.1993 -3.5501 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1675 3.0950 -3.1281 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4766 2.0319 -2.5190 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1625 4.1810 -3.3764 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3696 3.9458 -2.5174 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9318 4.0380 -1.0686 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0568 3.8464 -0.1051 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7298 2.5158 -0.2065 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8399 2.5307 0.8523 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5763 1.2332 0.8648 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6649 0.0607 1.1776 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9991 0.2363 2.5286 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0952 -0.9487 2.7970 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4170 -0.7719 4.1478 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6548 -3.0721 -0.1989 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9147 -2.4854 -1.7909 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6193 -1.6136 -0.2538 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7126 -4.5101 -0.4563 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7367 -3.2082 -1.2228 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0419 -3.7147 1.0015 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5900 -2.0210 0.8704 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8790 -2.8620 1.8869 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0064 -4.4887 2.0721 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9701 -3.2728 4.1233 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0931 -1.8616 3.3409 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7681 -3.4483 2.7439 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1923 -4.7922 3.5803 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0378 -3.6655 5.6881 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6656 -3.9486 4.8674 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6287 -1.8595 6.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0879 -1.3517 5.1082 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8611 -1.9101 3.8639 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3562 -1.4727 2.9853 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7642 0.2049 5.1787 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2714 0.6482 4.2792 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5097 0.4984 2.1332 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9985 0.0319 3.0082 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1462 2.2003 4.1122 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6130 2.7517 3.4188 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1208 1.8005 1.9209 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6329 2.2813 1.0980 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8635 4.5599 2.3351 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5042 3.9513 2.8564 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1726 3.5585 0.5866 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9256 5.3015 0.8633 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0650 4.6491 -1.2643 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0812 3.3416 -0.5838 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8353 5.3391 0.7166 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8750 6.4256 -0.2390 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7378 6.2972 -1.1814 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9145 5.6624 -2.3357 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5194 2.6708 -1.3352 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8095 1.7636 -2.1910 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4683 1.3370 -2.8804 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1361 2.4135 -5.2868 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0844 1.1230 -5.1797 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3937 -0.6958 -5.4873 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2710 -1.9119 -4.8498 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4394 0.5671 -3.4678 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3299 -0.5270 -2.6079 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0173 -2.4629 -3.3935 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0141 -1.1171 -3.9235 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7933 -1.8875 -1.7947 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4116 -0.1786 -1.8562 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7394 -0.7322 0.2212 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1572 -0.7299 -0.6289 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1092 -2.2822 0.9935 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6731 -3.0160 0.6771 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5973 -4.4026 0.1644 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1789 -3.2827 -1.1267 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7329 -3.9866 -2.0157 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6011 -5.1090 -0.6973 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0810 -6.1531 -2.7994 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3919 -6.8051 -0.4330 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4793 -7.5894 -1.7984 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6921 -6.2525 -0.9214 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6011 -4.6381 -4.0491 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3297 -4.7697 -2.7222 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0139 -7.0078 -3.0854 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5620 -7.1966 -3.9925 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1027 -6.3227 -4.7069 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7418 5.1805 -3.0847 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4921 4.2032 -4.4394 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1042 4.7675 -2.6727 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8010 2.9498 -2.7495 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5577 5.0952 -0.9453 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1002 3.3796 -0.8034 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7691 4.6965 -0.1662 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6198 3.9222 0.9251 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2086 2.3238 -1.1722 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0006 1.7398 0.1036 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4440 2.7437 1.8567 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5745 3.3254 0.5913 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4061 1.2016 1.5851 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0159 1.0241 -0.1379 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2819 -0.8513 1.2383 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9366 -0.0424 0.3530 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3839 1.1632 2.5792 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7542 0.2814 3.3278 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6627 -1.9057 2.7879 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3113 -1.0120 2.0224 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6890 0.0549 4.0207 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8939 -1.7228 4.3845 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2012 -0.5316 4.8828 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 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 2 0 26 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 34 35 1 0 35 36 1 0 36 37 1 0 36 38 1 0 38 39 1 0 23 40 1 0 40 41 1 0 41 42 2 0 41 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 1 54 1 0 1 55 1 0 1 56 1 0 2 57 1 0 2 58 1 0 3 59 1 0 3 60 1 0 4 61 1 0 4 62 1 0 5 63 1 0 5 64 1 0 6 65 1 0 6 66 1 0 7 67 1 0 7 68 1 0 8 69 1 0 8 70 1 0 9 71 1 0 9 72 1 0 10 73 1 0 10 74 1 0 11 75 1 0 11 76 1 0 12 77 1 0 12 78 1 0 13 79 1 0 13 80 1 0 14 81 1 0 14 82 1 0 15 83 1 0 15 84 1 0 16 85 1 0 16 86 1 0 17 87 1 0 17 88 1 0 18 89 1 0 18 90 1 0 22 91 1 0 22 92 1 0 23 93 1 1 24 94 1 0 24 95 1 0 28 96 1 0 28 97 1 0 29 98 1 0 29 99 1 0 30100 1 0 30101 1 0 31102 1 0 31103 1 0 32104 1 0 32105 1 0 33106 1 0 33107 1 0 34108 1 0 34109 1 0 35110 1 0 35111 1 0 36112 1 0 37113 1 0 37114 1 0 37115 1 0 38116 1 0 38117 1 0 39118 1 0 39119 1 0 39120 1 0 43121 1 0 43122 1 0 44123 1 0 44124 1 0 45125 1 0 45126 1 0 46127 1 0 46128 1 0 47129 1 0 47130 1 0 48131 1 0 48132 1 0 49133 1 0 49134 1 0 50135 1 0 50136 1 0 51137 1 0 51138 1 0 52139 1 0 52140 1 0 53141 1 0 53142 1 0 53143 1 0 M END