HMDB0262060 RDKit 3D PE(20:2(11Z,14Z)/LTE4) 146145 0 0 0 0 0 0 0 0999 V2000 -13.6778 -1.5298 0.6399 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.2639 -1.6299 1.1666 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.3982 -0.5483 0.5518 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.9242 0.8087 0.8769 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.9540 1.0714 2.3844 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.4795 2.4063 2.6917 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.8322 3.3320 3.3298 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.4656 3.2006 3.8477 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6206 4.2706 3.2468 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5411 4.0647 2.5310 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0392 2.7400 2.2395 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9243 2.5532 1.5269 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4090 1.2323 1.2212 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3125 1.0217 0.5344 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8386 -0.3819 0.2504 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.3817 -1.2731 1.6731 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.7014 -1.7725 1.7733 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6017 -0.8179 1.5183 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4927 0.3674 2.2485 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1577 -0.8621 0.1251 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5119 -1.8040 -0.6437 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3286 0.1061 -0.4133 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0947 -0.0018 -1.7521 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5765 -0.1163 -1.9611 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2075 -1.1902 -1.3454 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3548 -1.3526 0.0372 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8836 -0.4323 0.7362 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0119 -2.5112 0.6672 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6804 -2.2030 1.9402 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9453 -1.3777 1.9141 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7900 -0.0772 1.2770 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8764 0.9122 1.2139 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1422 0.6359 0.4975 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9224 -0.4876 1.0508 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3240 -0.6218 0.5887 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6199 -0.8156 -0.8196 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3631 0.2508 -1.7833 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3423 0.8085 -2.5115 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7433 0.4349 -2.4362 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5673 1.6073 -2.0178 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3151 1.6987 -0.9601 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4656 0.6119 0.0186 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9373 0.1867 0.1453 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0828 -0.9361 1.1196 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6009 -0.6357 2.5007 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3274 0.5251 3.1338 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4389 1.2093 -2.5138 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8075 1.2546 -2.4666 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5165 2.5211 -3.2798 P 0 0 0 0 0 5 0 0 0 0 0 0 -2.3859 3.7823 -2.4894 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1841 2.2178 -3.5430 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8502 2.7510 -4.8201 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6993 2.2860 -5.8186 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9884 2.5471 -7.1434 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7358 1.7755 -7.0451 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.7871 -0.9504 -0.7475 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.6968 -0.0466 -1.8763 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4945 -2.2715 -1.2987 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4524 -3.5178 -0.5521 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6646 -4.1212 0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4958 -3.5126 1.0138 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2553 -2.4862 1.6198 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.7158 -4.2319 1.2854 O 0 0 0 0 0 0 0 0 0 0 0 0 -14.1130 -2.5601 0.5198 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.2950 -0.9897 1.3691 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.6195 -1.0222 -0.3347 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.3003 -1.5400 2.2597 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.8841 -2.6247 0.8387 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.2968 -0.6818 -0.5272 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3759 -0.6725 0.9861 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.9690 0.9231 0.4806 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.2725 1.5732 0.4081 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.7223 0.3435 2.7953 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0185 0.7892 2.8726 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.5172 2.6136 2.3432 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.3963 4.2924 3.4809 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5622 3.4179 4.9702 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0483 2.2028 3.8058 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9210 5.3138 3.4176 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0206 4.9656 2.1509 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5536 1.8733 2.5815 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4280 3.4710 1.1859 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9545 0.3745 1.5789 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7647 1.8444 0.1808 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8378 -0.1727 -0.3231 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4740 -2.6642 1.0692 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5414 -2.2644 2.7916 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6713 -1.4557 2.0106 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3133 0.2595 3.2439 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1514 1.1237 2.0165 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3428 -0.9377 -2.1990 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0344 0.8706 -1.6812 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7318 -0.2171 -3.0656 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2076 -3.3041 0.8223 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7330 -2.9595 -0.0782 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9818 -1.6897 2.6768 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8986 -3.1917 2.4712 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1794 -1.2046 3.0171 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7003 -2.0813 1.5067 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9588 0.4708 1.8548 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4556 -0.2010 0.1851 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1083 1.3193 2.2732 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4082 1.8242 0.6624 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7471 1.5475 0.3215 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8065 0.3642 -0.5907 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4458 -1.4886 0.7001 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8260 -0.5577 2.1584 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8385 0.3529 0.9179 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7886 -1.4328 1.2416 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0030 -1.7168 -1.2450 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6589 -1.2664 -0.9173 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3435 0.6166 -1.9537 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9894 1.5983 -3.1939 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9985 -0.4738 -1.9276 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0780 0.2673 -3.5229 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5181 2.4760 -2.6932 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8689 2.6229 -0.7708 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9216 -0.2917 -0.2408 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1994 0.9985 1.0393 H 0 0 0 0 0 0 0 0 0 0 0 0 15.5128 1.0536 0.5181 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3709 -0.0933 -0.8249 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4964 -1.8146 0.7204 H 0 0 0 0 0 0 0 0 0 0 0 0 16.1279 -1.3164 1.1806 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5144 -0.3743 2.5389 H 0 0 0 0 0 0 0 0 0 0 0 0 14.7210 -1.5220 3.1820 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3397 1.4272 2.5057 H 0 0 0 0 0 0 0 0 0 0 0 0 14.8196 0.7481 4.1064 H 0 0 0 0 0 0 0 0 0 0 0 0 16.3586 0.1918 3.4276 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0556 2.0855 -1.9535 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0131 1.2625 -3.5268 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2540 1.5157 -4.2505 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6806 2.7410 -5.7672 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8429 1.1792 -5.7796 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7457 3.6144 -7.1950 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5787 2.1689 -8.0031 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4781 1.5958 -6.0512 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8983 0.8453 -7.5215 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8494 -0.8372 -0.4556 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4612 -0.5110 -2.6880 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2800 -2.4325 -2.1326 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5485 -2.2406 -1.9436 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0290 -4.3097 -1.2801 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6466 -3.5432 0.2458 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3420 -4.4857 -0.8706 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3535 -5.1424 0.4205 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4187 -4.2121 0.5541 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 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 18 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 1 0 36 37 1 0 37 38 2 0 38 39 1 0 39 40 1 0 40 41 2 0 41 42 1 0 42 43 1 0 43 44 1 0 44 45 1 0 45 46 1 0 23 47 1 0 47 48 1 0 48 49 1 0 49 50 2 0 49 51 1 0 49 52 1 0 52 53 1 0 53 54 1 0 54 55 1 0 15 56 1 0 56 57 1 0 56 58 1 0 58 59 1 0 59 60 1 0 60 61 1 0 61 62 2 0 61 63 1 0 1 64 1 0 1 65 1 0 1 66 1 0 2 67 1 0 2 68 1 0 3 69 1 0 3 70 1 0 4 71 1 0 4 72 1 0 5 73 1 0 5 74 1 0 6 75 1 0 7 76 1 0 8 77 1 0 8 78 1 0 9 79 1 0 10 80 1 0 11 81 1 0 12 82 1 0 13 83 1 0 14 84 1 0 15 85 1 6 17 86 1 0 17 87 1 0 18 88 1 1 19 89 1 0 19 90 1 0 23 91 1 6 24 92 1 0 24 93 1 0 28 94 1 0 28 95 1 0 29 96 1 0 29 97 1 0 30 98 1 0 30 99 1 0 31100 1 0 31101 1 0 32102 1 0 32103 1 0 33104 1 0 33105 1 0 34106 1 0 34107 1 0 35108 1 0 35109 1 0 36110 1 0 36111 1 0 37112 1 0 38113 1 0 39114 1 0 39115 1 0 40116 1 0 41117 1 0 42118 1 0 42119 1 0 43120 1 0 43121 1 0 44122 1 0 44123 1 0 45124 1 0 45125 1 0 46126 1 0 46127 1 0 46128 1 0 47129 1 0 47130 1 0 51131 1 0 53132 1 0 53133 1 0 54134 1 0 54135 1 0 55136 1 0 55137 1 0 56138 1 1 57139 1 0 58140 1 0 58141 1 0 59142 1 0 59143 1 0 60144 1 0 60145 1 0 63146 1 0 M END