HMDB0281710 RDKit 3D PS(18:2(9Z,12Z)/22:6(4Z,7Z,10Z,12E,16Z,19Z)-OH(14)) 133132 0 0 0 0 0 0 0 0999 V2000 0.2343 0.3423 -0.3143 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0615 0.9289 0.8049 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4517 0.7307 2.1421 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1056 1.7670 2.8663 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2631 3.1648 2.4693 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0972 3.9956 3.3387 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6924 5.0934 3.9387 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6671 5.6734 3.8408 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2774 5.8316 5.2017 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5614 6.3746 5.0839 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2336 4.5937 5.9991 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7517 3.4279 5.6424 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6308 2.3119 6.5345 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1016 1.1059 6.3047 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8124 0.7973 5.0767 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2065 0.3104 5.2881 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5746 -0.8964 4.8937 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6360 -1.8310 4.2372 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0701 -2.0854 2.8633 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3867 -3.2347 2.3505 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3606 -4.4789 3.0953 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3589 -5.4803 2.5639 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5410 -5.8034 1.1298 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3837 -6.5642 0.6472 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6734 -5.1775 0.2734 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5115 -5.1950 -1.0840 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0804 -5.6962 -1.3545 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1582 -4.9103 -0.6182 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1893 -5.1026 -0.6127 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6955 -5.9982 -1.3063 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0545 -4.2186 0.2587 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4789 -4.7145 0.2164 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4301 -4.0296 1.1124 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6486 -2.5583 0.9185 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6371 -2.0553 1.9565 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9854 -0.6179 1.8911 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6658 -0.2030 0.5748 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0120 1.2233 0.7113 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5716 2.1455 -0.0978 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6808 1.9472 -1.2567 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4424 2.7600 -1.0308 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0918 3.7320 -1.8494 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8091 4.1498 -3.0387 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8796 3.9882 -4.2606 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5949 4.4106 -5.5130 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6692 4.2576 -6.7047 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3496 4.6677 -7.9933 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6263 -3.8158 -1.6807 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9331 -3.3821 -1.3374 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1268 -1.8397 -1.9979 P 0 0 0 0 0 5 0 0 0 0 0 0 -5.2278 -1.0775 -1.2847 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7023 -0.9981 -1.7684 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5093 -1.9575 -3.6619 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4412 -0.7187 -4.2599 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7905 -0.8852 -5.7183 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.8780 -1.7863 -6.3615 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7601 0.4454 -6.3466 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4982 1.3941 -5.9296 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9050 0.6608 -7.4163 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8630 -0.3505 -0.8983 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1812 1.1424 -0.9663 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6342 -0.2501 0.0349 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4814 1.9000 0.6050 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9978 0.2458 0.8282 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2889 -0.3097 2.5198 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3321 1.5723 3.8587 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7930 3.5728 2.4369 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6556 3.3231 1.4277 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1370 3.6541 3.4871 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4690 5.5934 4.5594 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5155 6.7245 3.4531 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3745 5.1273 3.2255 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6569 6.6320 5.7072 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8420 6.4291 4.1462 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7352 4.5959 6.9933 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2387 3.3703 4.6869 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1154 2.4261 7.4920 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9679 0.2980 7.0385 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9902 1.7796 4.5155 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1817 0.1918 4.4393 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9554 0.9292 5.7685 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6037 -1.2669 5.0372 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6144 -1.5067 4.3544 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7002 -2.7648 4.8797 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1278 -1.1943 2.2042 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6930 -3.2559 1.2874 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2452 -4.4284 4.1749 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3668 -5.0114 2.9620 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3538 -5.1300 2.7820 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5613 -6.4438 3.1220 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2329 -5.8438 -1.6363 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9548 -6.7574 -1.0761 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9240 -5.6045 -2.4370 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6476 -4.2199 1.2662 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0288 -3.2234 -0.2316 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8812 -4.6017 -0.8368 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5430 -5.8077 0.4146 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0084 -4.1257 2.1662 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3942 -4.5943 1.0787 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7132 -1.9730 0.9968 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0989 -2.3906 -0.0615 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2987 -2.3634 2.9897 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6111 -2.6231 1.8426 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0476 -0.0116 2.0273 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7193 -0.3931 2.6924 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5608 -0.8460 0.4339 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9161 -0.3559 -0.2063 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6794 1.5639 1.5316 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8785 3.2025 0.0722 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4476 0.9175 -1.5160 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2139 2.3882 -2.1219 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8327 2.5108 -0.1465 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1575 4.2544 -1.5679 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7739 3.7363 -3.2705 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9104 5.2913 -2.9679 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0028 4.6486 -4.0898 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5628 2.9341 -4.3331 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5501 3.8927 -5.6558 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8492 5.4959 -5.4096 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2976 3.2247 -6.7908 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7754 4.9195 -6.6076 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5564 3.7418 -8.6036 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7473 5.3148 -8.6323 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3134 5.1481 -7.7855 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4705 -3.7990 -2.7628 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8576 -3.1957 -1.1621 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8005 -0.2266 -1.1839 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2044 -0.0348 -3.8302 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4332 -0.2498 -4.2118 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8515 -1.2401 -5.7883 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9112 -1.4609 -6.1545 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0060 -1.7023 -7.3892 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2204 1.4132 -7.4263 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 1 0 9 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 2 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 2 0 23 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 2 0 29 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 1 0 38 39 2 0 39 40 1 0 40 41 1 0 41 42 2 0 42 43 1 0 43 44 1 0 44 45 1 0 45 46 1 0 46 47 1 0 26 48 1 0 48 49 1 0 49 50 1 0 50 51 2 0 50 52 1 0 50 53 1 0 53 54 1 0 54 55 1 0 55 56 1 0 55 57 1 0 57 58 2 0 57 59 1 0 1 60 1 0 1 61 1 0 1 62 1 0 2 63 1 0 2 64 1 0 3 65 1 0 4 66 1 0 5 67 1 0 5 68 1 0 6 69 1 0 7 70 1 0 8 71 1 0 8 72 1 0 9 73 1 0 10 74 1 0 11 75 1 0 12 76 1 0 13 77 1 0 14 78 1 0 15 79 1 0 15 80 1 0 16 81 1 0 17 82 1 0 18 83 1 0 18 84 1 0 19 85 1 0 20 86 1 0 21 87 1 0 21 88 1 0 22 89 1 0 22 90 1 0 26 91 1 6 27 92 1 0 27 93 1 0 31 94 1 0 31 95 1 0 32 96 1 0 32 97 1 0 33 98 1 0 33 99 1 0 34100 1 0 34101 1 0 35102 1 0 35103 1 0 36104 1 0 36105 1 0 37106 1 0 37107 1 0 38108 1 0 39109 1 0 40110 1 0 40111 1 0 41112 1 0 42113 1 0 43114 1 0 43115 1 0 44116 1 0 44117 1 0 45118 1 0 45119 1 0 46120 1 0 46121 1 0 47122 1 0 47123 1 0 47124 1 0 48125 1 0 48126 1 0 52127 1 0 54128 1 0 54129 1 0 55130 1 1 56131 1 0 56132 1 0 59133 1 0 M END