HMDB0113180 RDKit 3D PE-NMe(18:2(9Z,12Z)/20:3(8Z,11Z,14Z)) 132131 0 0 0 0 0 0 0 0999 V2000 -14.1288 6.2841 -1.9282 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.5109 5.1531 -1.0895 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.2350 4.9987 0.1935 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.8089 4.0260 1.1905 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.7890 2.5702 0.9417 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.9108 2.0393 -0.0898 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.9046 1.2014 0.1745 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.5253 0.6970 1.4697 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2260 0.9748 2.0366 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2396 1.7021 1.5848 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1672 2.4545 0.3668 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1712 2.1168 -0.6358 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3077 1.1732 -0.6244 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0554 0.1555 0.3714 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6276 0.3792 0.9094 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5928 0.2935 -0.1694 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1894 0.5427 0.4004 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1951 0.4898 -0.7248 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1373 -0.8464 -1.4013 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7030 -1.9091 -0.4474 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4476 -2.4452 0.4009 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3947 -2.3110 -0.5213 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2659 -3.2647 0.2440 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 -2.4890 0.9632 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1753 -1.9308 -0.0525 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2984 -1.1521 0.0668 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7121 -0.8931 1.2186 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9479 -0.6674 -1.1721 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2355 -1.3867 -1.4922 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2151 -1.1714 -0.3835 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5389 -1.8646 -0.6529 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1671 -1.3705 -1.9314 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4550 0.0918 -1.9603 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4309 0.5294 -0.8700 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6596 1.9899 -0.9563 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3853 2.8525 0.0105 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8158 2.4220 1.2802 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5450 2.6051 2.5205 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7257 3.0689 2.7251 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7234 3.5569 1.7896 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0245 5.0223 2.0835 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0478 5.5585 1.1210 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3263 4.7904 1.2413 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8322 4.9351 2.6691 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9353 -4.3375 -0.6003 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0548 -5.0407 -1.3899 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8982 -6.2079 -2.3006 P 0 0 0 0 0 5 0 0 0 0 0 0 2.3684 -5.8129 -2.4083 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2345 -6.2257 -3.8479 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8012 -7.7278 -1.6217 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2828 -7.9390 -0.7989 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2496 -9.3536 -0.2517 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2913 -10.3148 -1.3389 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2580 -11.6623 -0.7830 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.9821 6.7389 -1.3762 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.3727 7.0311 -2.2315 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.5522 5.8332 -2.8393 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.4539 5.4742 -0.8963 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.5138 4.2818 -1.7589 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.3440 4.8663 -0.0777 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.2764 6.0134 0.7208 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.4467 4.2466 2.1309 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.7376 4.3295 1.4925 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.8293 1.9700 1.8864 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.8603 2.3425 0.5227 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.0498 2.2788 -1.1460 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.3308 0.8522 -0.7183 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.3044 0.9000 2.2723 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.5894 -0.4614 1.4379 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0215 0.4904 3.0307 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3402 1.7579 2.2820 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7906 3.5264 0.7431 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1569 2.7154 -0.1098 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1554 2.7989 -1.5806 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6408 1.1185 -1.5356 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8983 -0.8209 -0.2558 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7736 -0.0682 1.1334 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5355 1.3507 1.4166 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4678 -0.4127 1.6895 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7729 1.0122 -0.9711 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5809 -0.7520 -0.5571 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1424 1.5051 0.9362 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9155 -0.2732 1.1244 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5386 1.2365 -1.4832 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1833 0.8254 -0.4082 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3551 -0.7527 -2.1989 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1018 -1.1314 -1.8238 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3841 -3.7147 1.0007 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9469 -3.1677 1.6351 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9330 -1.6825 1.5527 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1504 0.4332 -1.1154 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2102 -0.7784 -2.0090 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0193 -2.4547 -1.6770 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6493 -0.9160 -2.4064 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8012 -1.6559 0.5350 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3147 -0.1060 -0.1638 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3274 -2.9403 -0.7907 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1808 -1.7202 0.2149 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1709 -1.8867 -1.9855 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6166 -1.7346 -2.8003 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5846 0.7531 -1.9681 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9902 0.2886 -2.9361 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2379 0.1184 0.1046 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4317 0.0679 -1.1853 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0916 2.4267 -1.8868 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5712 3.9456 -0.1942 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3582 1.4002 1.2332 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8642 3.0796 1.4117 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9900 2.2925 3.4541 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0542 3.1105 3.8058 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6928 3.0199 2.0822 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5130 3.4236 0.7549 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3768 5.1078 3.1390 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0921 5.6375 1.9886 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1777 6.6445 1.2217 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6630 5.3794 0.0800 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1119 5.1739 0.5368 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2237 3.7199 0.9928 H 0 0 0 0 0 0 0 0 0 0 0 0 15.9556 4.9153 2.6149 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4198 4.1493 3.2982 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5373 5.9570 2.9959 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4037 -5.0678 0.1101 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7247 -3.8279 -1.1934 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9594 -6.3012 -4.5368 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2284 -7.7453 -1.3439 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2596 -7.2458 0.0833 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1133 -9.5343 0.4125 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6781 -9.4848 0.3219 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1443 -10.2238 -1.9093 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0431 -11.7180 0.0100 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7466 -11.8712 -0.3422 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4570 -12.4408 -1.5274 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 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 2 0 20 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 2 0 36 37 1 0 37 38 1 0 38 39 2 0 39 40 1 0 40 41 1 0 41 42 1 0 42 43 1 0 43 44 1 0 23 45 1 0 45 46 1 0 46 47 1 0 47 48 2 0 47 49 1 0 47 50 1 0 50 51 1 0 51 52 1 0 52 53 1 0 53 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 3 61 1 0 4 62 1 0 4 63 1 0 5 64 1 0 5 65 1 0 6 66 1 0 7 67 1 0 8 68 1 0 8 69 1 0 9 70 1 0 10 71 1 0 11 72 1 0 11 73 1 0 12 74 1 0 13 75 1 0 14 76 1 0 14 77 1 0 15 78 1 0 15 79 1 0 16 80 1 0 16 81 1 0 17 82 1 0 17 83 1 0 18 84 1 0 18 85 1 0 19 86 1 0 19 87 1 0 23 88 1 0 24 89 1 0 24 90 1 0 28 91 1 0 28 92 1 0 29 93 1 0 29 94 1 0 30 95 1 0 30 96 1 0 31 97 1 0 31 98 1 0 32 99 1 0 32100 1 0 33101 1 0 33102 1 0 34103 1 0 34104 1 0 35105 1 0 36106 1 0 37107 1 0 37108 1 0 38109 1 0 39110 1 0 40111 1 0 40112 1 0 41113 1 0 41114 1 0 42115 1 0 42116 1 0 43117 1 0 43118 1 0 44119 1 0 44120 1 0 44121 1 0 45122 1 0 45123 1 0 49124 1 0 51125 1 0 51126 1 0 52127 1 0 52128 1 0 53129 1 0 54130 1 0 54131 1 0 54132 1 0 M END