HMDB0116752 RDKit 3D PS(18:1(9Z)/18:4(6Z,9Z,12Z,15Z)) 126125 0 0 0 0 0 0 0 0999 V2000 13.9907 6.3731 1.4982 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4559 5.4255 0.4076 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9458 6.2021 -0.7426 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7472 6.2050 -1.2408 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6474 5.3691 -0.6880 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1057 4.4437 -1.7067 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1169 3.1315 -1.5901 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6584 2.4211 -0.4568 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8903 1.5766 0.4188 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6325 1.3451 0.4034 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5725 1.8500 -0.4803 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5071 2.5446 0.3238 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2905 2.0650 0.2892 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8848 0.8954 -0.4781 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3528 -0.1948 0.4462 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1621 0.2223 1.2216 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9551 0.5985 0.3880 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5238 -0.5435 -0.4623 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8534 -0.6781 -1.6647 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7176 -1.5220 0.0934 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3040 -2.6205 -0.6779 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1330 -2.9594 -0.6570 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0363 -2.0091 -1.1035 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2329 -0.7890 -0.5419 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5873 -0.4090 0.4603 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2632 0.1447 -1.1369 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5253 -0.1196 -0.3153 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9050 -1.5892 -0.4353 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1235 -1.8898 0.3504 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3262 -1.1194 -0.0234 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9647 -1.2694 -1.3293 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3847 -0.9822 -2.6072 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9868 0.2567 -3.1970 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1346 1.4888 -2.8726 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8386 1.9954 -1.6899 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9633 2.9371 -2.1116 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7402 3.5558 -1.0219 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5532 2.7475 -0.1075 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9748 1.7318 0.7729 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9749 2.1134 1.7917 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4492 2.9800 2.8918 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0038 4.3135 2.5952 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0643 -3.8214 -0.0405 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7521 -4.9926 -0.7035 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6068 -6.2327 0.0694 P 0 0 0 0 0 5 0 0 0 0 0 0 2.7426 -6.6433 -0.8072 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1477 -5.7073 1.6031 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6039 -7.5760 0.3224 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3659 -8.7420 0.4567 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4043 -9.8890 0.6822 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5008 -10.0129 -0.4394 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3513 -9.6911 1.9382 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5885 -9.6604 1.9294 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3320 -9.5376 3.1397 O 0 0 0 0 0 0 0 0 0 0 0 0 14.2092 7.3369 1.0198 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2615 6.4572 2.3238 H 0 0 0 0 0 0 0 0 0 0 0 0 14.9022 5.9019 1.9241 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7537 4.7824 0.9134 H 0 0 0 0 0 0 0 0 0 0 0 0 14.3063 4.7631 0.0794 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6913 6.8684 -1.2443 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5297 6.8549 -2.1125 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7725 6.0427 -0.4150 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9232 4.8815 0.2312 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6606 4.8989 -2.6323 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7080 2.5652 -2.4616 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4076 3.0495 0.1184 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4284 1.6742 -0.9512 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4539 1.0260 1.2480 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2675 0.6288 1.2061 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9617 2.6619 -1.1143 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2306 1.0716 -1.1395 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7643 3.4219 0.9109 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4934 2.5778 0.8850 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4996 0.5005 -1.2536 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9295 1.2325 -1.0312 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1779 -0.3705 1.1955 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2473 -1.1560 -0.0829 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8681 -0.5718 1.9054 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4211 1.1100 1.8221 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0904 1.5235 -0.2006 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1279 0.7919 1.1045 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6834 -2.5143 -1.7195 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3908 -3.1820 0.4335 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2399 -3.9350 -1.2313 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4209 -0.1309 -2.1931 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9478 1.1931 -1.0219 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3337 0.4715 -0.7755 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3501 0.1678 0.7256 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0514 -2.1970 0.0782 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8792 -1.9340 -1.4544 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3509 -2.9984 0.2298 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9238 -1.7586 1.4518 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1301 -1.4377 0.7541 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2107 -0.0361 0.2539 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0485 -0.8571 -1.3037 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2782 -2.4187 -1.3409 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5240 -1.7338 -2.7782 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1182 -1.5134 -3.4200 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3889 0.1359 -4.2090 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6764 2.2708 -3.5688 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2418 1.2730 -1.0340 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1016 2.6400 -1.1279 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5147 3.7581 -2.7394 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6869 2.3395 -2.7395 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4799 4.2648 -1.5506 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0823 4.3095 -0.4774 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.2873 2.1689 -0.7930 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.2868 3.3967 0.4564 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7919 0.7289 0.3296 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9096 1.4282 1.4559 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0173 2.4918 1.3367 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6358 1.1406 2.2771 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6125 3.1499 3.6573 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2172 2.4318 3.5186 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7433 5.0641 3.4284 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6939 4.7325 1.6332 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1335 4.2752 2.6305 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1330 -3.5363 -0.1210 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7854 -3.7920 1.0148 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9831 -6.1874 1.8598 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1013 -8.6627 1.2671 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9167 -8.8830 -0.4928 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0028 -10.8262 0.7452 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5280 -9.0872 -0.9065 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1175 -10.6941 -1.1224 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1395 -9.7733 4.0014 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 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 1 0 16 17 1 0 17 18 1 0 18 19 2 0 18 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 1 0 31 32 1 0 32 33 1 0 33 34 2 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 21 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 50 52 1 0 52 53 2 0 52 54 1 0 1 55 1 0 1 56 1 0 1 57 1 0 2 58 1 0 2 59 1 0 3 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 15 77 1 0 16 78 1 0 16 79 1 0 17 80 1 0 17 81 1 0 21 82 1 6 22 83 1 0 22 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 29 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 33 99 1 0 34100 1 0 35101 1 0 35102 1 0 36103 1 0 36104 1 0 37105 1 0 37106 1 0 38107 1 0 38108 1 0 39109 1 0 39110 1 0 40111 1 0 40112 1 0 41113 1 0 41114 1 0 42115 1 0 42116 1 0 42117 1 0 43118 1 0 43119 1 0 47120 1 0 49121 1 0 49122 1 0 50123 1 1 51124 1 0 51125 1 0 54126 1 0 M END