HMDB0263625 RDKit 3D PA(18:0/20:4(5Z,8Z,11Z,13E)+=O(15)) 122121 0 0 0 0 0 0 0 0999 V2000 14.2504 3.9967 0.2149 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6798 3.2006 1.3571 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2293 1.8446 0.8486 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1800 1.9113 -0.2074 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9069 2.5803 0.2674 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2666 1.8807 1.3998 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8630 0.4789 1.2848 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8406 0.0328 0.3152 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0779 0.2182 -1.1273 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9504 -0.3687 -1.9768 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6006 0.2502 -1.6443 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5666 1.7121 -1.8446 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2519 2.3268 -1.5377 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6977 2.2990 -0.1819 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3928 1.0225 0.4907 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4180 0.1411 -0.2276 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2315 -1.1579 0.5143 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2224 -2.0374 -0.1799 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4561 -1.5718 -1.0638 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0966 -3.3678 0.1128 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2006 -4.2857 -0.4489 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2349 -4.0689 -0.1677 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0581 -5.2635 -0.6798 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1563 -5.2451 -2.0540 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0786 -6.5310 -2.6444 P 0 0 0 0 0 5 0 0 0 0 0 0 -2.8503 -7.2151 -1.5386 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2530 -5.8729 -3.7067 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1507 -7.6216 -3.4978 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8169 -2.8690 -0.5427 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4049 -2.0493 0.3937 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3535 -2.4645 1.6009 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0803 -0.7598 0.1355 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5126 -1.0327 -0.2452 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1875 -1.7853 0.8864 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2188 -1.0860 2.1559 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3048 -0.7855 2.8199 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6560 -1.1308 2.3437 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5237 0.0505 2.1918 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6590 0.2538 2.8361 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1863 -0.6823 3.7869 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.4206 -1.3794 3.6113 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2325 -1.3549 2.6114 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.0444 -0.5890 1.4159 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.9614 -0.6136 0.4214 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.8085 0.1459 -0.7972 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.7460 0.0286 -1.6510 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.6693 1.0201 -1.1011 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.0203 2.4709 -0.8192 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.1850 2.9417 -1.6420 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.4749 4.3849 -1.3105 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.6574 4.9102 -2.1257 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8055 4.8668 0.5959 H 0 0 0 0 0 0 0 0 0 0 0 0 14.9965 3.3480 -0.2937 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4200 4.2833 -0.4788 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4977 3.0766 2.1219 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8956 3.7825 1.8472 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1038 1.2933 0.4533 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9074 1.2814 1.7581 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5860 2.4702 -1.0731 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9930 0.8731 -0.5550 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2422 2.8477 -0.5201 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2495 3.5901 0.6968 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8677 1.9790 2.3521 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3257 2.4754 1.6380 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5067 0.1775 2.3416 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7573 -0.2224 1.1826 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8649 0.4970 0.6538 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6387 -1.0773 0.5151 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9776 -0.4003 -1.4058 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2260 1.2155 -1.5136 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8430 -1.4538 -1.8156 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1797 -0.1974 -3.0266 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2967 -0.1696 -0.7078 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9015 -0.1948 -2.4229 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4217 2.2476 -1.3461 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7604 1.9512 -2.9470 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3143 3.4163 -1.8967 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5356 1.8982 -2.3092 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4468 2.8482 0.4843 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8151 3.0232 -0.1407 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7491 1.3696 1.4223 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2000 0.5026 1.0177 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7545 -0.1343 -1.2490 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4291 0.6445 -0.2340 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8154 -0.9403 1.5197 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1697 -1.7095 0.6494 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4660 -5.2815 0.0274 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4295 -4.4472 -1.5289 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3484 -4.1711 0.9593 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0359 -5.1999 -0.1654 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5349 -6.1697 -0.3195 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4476 -4.9240 -3.4702 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7135 -7.1813 -4.2676 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5207 -0.2819 -0.7189 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0122 -0.0954 1.0285 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4802 -1.7327 -1.1162 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0672 -0.1088 -0.5079 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5207 -2.6988 1.0458 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1279 -2.2501 0.5337 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2195 -0.7907 2.5637 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1770 -0.2452 3.7859 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6512 -1.7308 1.3943 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0962 -1.8228 3.0814 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2006 0.8307 1.4836 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1788 1.2356 2.6449 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3847 0.0038 4.7513 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3853 -1.3463 4.2376 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7660 -2.0597 4.4488 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.1639 -1.9676 2.6462 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2079 0.0307 1.1727 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.8290 -1.2485 0.5979 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7548 0.7738 -0.5424 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3846 0.8935 -2.1818 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1394 3.0838 -1.1060 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.2219 2.5685 0.2668 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.0087 2.8580 -2.7274 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.1050 2.3582 -1.3912 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.6210 5.0421 -1.5277 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.7726 4.5012 -0.2294 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.9334 5.8812 -1.7089 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.5374 4.2451 -2.0589 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.3151 5.0754 -3.1671 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 2 0 18 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 2 0 25 27 1 0 25 28 1 0 22 29 1 0 29 30 1 0 30 31 2 0 30 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 35 36 2 0 36 37 1 0 37 38 1 0 38 39 2 0 39 40 1 0 40 41 1 0 41 42 2 0 42 43 1 0 43 44 2 0 44 45 1 0 45 46 2 0 45 47 1 0 47 48 1 0 48 49 1 0 49 50 1 0 50 51 1 0 1 52 1 0 1 53 1 0 1 54 1 0 2 55 1 0 2 56 1 0 3 57 1 0 3 58 1 0 4 59 1 0 4 60 1 0 5 61 1 0 5 62 1 0 6 63 1 0 6 64 1 0 7 65 1 0 7 66 1 0 8 67 1 0 8 68 1 0 9 69 1 0 9 70 1 0 10 71 1 0 10 72 1 0 11 73 1 0 11 74 1 0 12 75 1 0 12 76 1 0 13 77 1 0 13 78 1 0 14 79 1 0 14 80 1 0 15 81 1 0 15 82 1 0 16 83 1 0 16 84 1 0 17 85 1 0 17 86 1 0 21 87 1 0 21 88 1 0 22 89 1 1 23 90 1 0 23 91 1 0 27 92 1 0 28 93 1 0 32 94 1 0 32 95 1 0 33 96 1 0 33 97 1 0 34 98 1 0 34 99 1 0 35100 1 0 36101 1 0 37102 1 0 37103 1 0 38104 1 0 39105 1 0 40106 1 0 40107 1 0 41108 1 0 42109 1 0 43110 1 0 44111 1 0 47112 1 0 47113 1 0 48114 1 0 48115 1 0 49116 1 0 49117 1 0 50118 1 0 50119 1 0 51120 1 0 51121 1 0 51122 1 0 M END