HMDB0268013 RDKit 3D PA(22:6(4Z,8Z,10Z,13Z,16Z,19Z)-OH(7)/i-18:0) 126125 0 0 0 0 0 0 0 0999 V2000 -16.9886 0.9824 -1.7408 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.6115 -0.4522 -1.3829 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.8515 -1.0113 -2.5023 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.6391 -1.4659 -2.4613 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.8262 -1.4823 -1.2298 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.6227 -0.6658 -1.4878 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.3382 0.3927 -0.7635 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.0656 0.9535 0.3498 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.4973 1.0574 1.6697 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.3463 0.6417 2.0645 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3374 -0.0440 1.2738 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1128 0.8173 1.2393 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9286 0.4133 1.6540 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7266 -0.9025 2.1738 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5468 -1.3075 2.5795 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3529 -0.4840 2.5421 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5787 -0.8109 3.6846 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5099 -0.7821 1.2812 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2524 -0.5026 0.0590 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8592 0.3538 -0.8524 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6359 1.1167 -0.7475 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8257 2.6430 -0.7200 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4540 3.2717 -0.6187 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2773 4.4702 -0.3319 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3721 2.4842 -0.8529 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0100 2.8547 -0.8039 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8625 1.6663 -1.1769 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4932 0.4762 -0.3297 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0739 -0.6961 -0.7410 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6649 -2.0188 0.1880 P 0 0 0 0 0 5 0 0 0 0 0 0 1.2293 -3.2762 -0.4815 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1969 -1.9409 1.7711 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0327 -2.1957 0.1590 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2233 1.8914 -1.1183 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0535 1.7703 -2.2144 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4967 1.4335 -3.3092 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5110 2.0202 -2.1138 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2337 0.6720 -1.9174 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7425 0.0553 -0.6292 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2950 -1.2752 -0.3058 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8186 -1.3057 -0.1474 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1936 -2.7142 0.1740 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6191 -2.9553 0.4202 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6487 -2.7340 -0.5923 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9111 -1.3967 -1.1509 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2721 -0.3648 -0.0922 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4947 -0.8787 0.6044 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0098 0.0216 1.6895 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4070 1.3850 1.1798 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4995 1.2885 0.1356 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7423 0.6265 0.7088 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8330 0.5283 -0.3381 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2993 1.4248 1.8665 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.4292 1.3217 -2.6441 H 0 0 0 0 0 0 0 0 0 0 0 0 -18.0607 0.9844 -2.0049 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.8348 1.6847 -0.8978 H 0 0 0 0 0 0 0 0 0 0 0 0 -17.5523 -1.0453 -1.1978 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.1158 -0.4000 -0.4141 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.3818 -1.0388 -3.4708 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.1784 -1.8675 -3.3979 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.3894 -1.2398 -0.3418 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.4618 -2.5644 -1.0344 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.9711 -0.9551 -2.2914 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.4266 0.9527 -1.0827 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.2891 2.0554 0.0147 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.1047 0.5018 0.4617 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.1741 1.5822 2.4536 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0896 0.8278 3.1302 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5598 -0.5079 0.3427 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0939 -0.9659 1.9464 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1589 1.8382 0.8610 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0661 1.1084 1.5991 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5389 -1.6342 2.2479 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4214 -2.3342 2.9752 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4710 0.5964 2.5920 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7730 -1.2667 3.3535 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5657 -0.2910 1.4477 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3175 -1.8929 1.2924 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1945 -1.0737 -0.0724 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5276 0.4602 -1.7209 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0845 0.9636 -1.7396 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9033 0.8035 -0.0018 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2266 2.9125 -1.6966 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4148 2.9672 0.1444 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2016 3.2113 0.2180 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1929 3.6456 -1.5540 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6207 1.3854 -2.2581 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7654 0.6293 0.7378 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6133 0.3206 -0.3457 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9619 -2.7973 2.2064 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3660 -2.6289 0.9655 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7136 2.6242 -1.2007 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9016 2.5797 -2.9685 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9216 0.0024 -2.7441 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3153 0.7861 -1.9562 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9943 0.7468 0.2396 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6406 -0.0078 -0.5940 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0027 -2.0770 -1.0139 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8924 -1.5858 0.6797 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2197 -1.0218 -1.1295 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1066 -0.5770 0.6154 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5602 -3.0150 1.0651 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8329 -3.3402 -0.7075 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8930 -2.4780 1.4221 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6961 -4.0707 0.7150 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3591 -3.3881 -1.4947 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6135 -3.2109 -0.2423 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9291 -1.5187 -1.7079 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2645 -1.0367 -1.9426 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4495 -0.0964 0.5655 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5797 0.5579 -0.6499 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1766 -1.8274 1.1261 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2396 -1.1611 -0.1346 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1625 0.1942 2.4104 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8292 -0.4300 2.2723 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5797 1.9570 0.7691 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8273 1.9457 2.0366 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1656 0.7877 -0.7932 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7834 2.3243 -0.1386 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5109 -0.3886 1.0900 H 0 0 0 0 0 0 0 0 0 0 0 0 16.5425 -0.2964 -0.1124 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3370 0.2854 -1.3088 H 0 0 0 0 0 0 0 0 0 0 0 0 16.3475 1.4955 -0.4740 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6574 1.4084 2.7663 H 0 0 0 0 0 0 0 0 0 0 0 0 15.4137 2.4768 1.5159 H 0 0 0 0 0 0 0 0 0 0 0 0 16.3295 1.0569 2.0437 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 2 0 15 16 1 0 16 17 1 0 16 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 1 0 30 31 2 0 30 32 1 0 30 33 1 0 27 34 1 0 34 35 1 0 35 36 2 0 35 37 1 0 37 38 1 0 38 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 42 43 1 0 43 44 1 0 44 45 1 0 45 46 1 0 46 47 1 0 47 48 1 0 48 49 1 0 49 50 1 0 50 51 1 0 51 52 1 0 51 53 1 0 1 54 1 0 1 55 1 0 1 56 1 0 2 57 1 0 2 58 1 0 3 59 1 0 4 60 1 0 5 61 1 0 5 62 1 0 6 63 1 0 7 64 1 0 8 65 1 0 8 66 1 0 9 67 1 0 10 68 1 0 11 69 1 0 11 70 1 0 12 71 1 0 13 72 1 0 14 73 1 0 15 74 1 0 16 75 1 0 17 76 1 0 18 77 1 0 18 78 1 0 19 79 1 0 20 80 1 0 21 81 1 0 21 82 1 0 22 83 1 0 22 84 1 0 26 85 1 0 26 86 1 0 27 87 1 6 28 88 1 0 28 89 1 0 32 90 1 0 33 91 1 0 37 92 1 0 37 93 1 0 38 94 1 0 38 95 1 0 39 96 1 0 39 97 1 0 40 98 1 0 40 99 1 0 41100 1 0 41101 1 0 42102 1 0 42103 1 0 43104 1 0 43105 1 0 44106 1 0 44107 1 0 45108 1 0 45109 1 0 46110 1 0 46111 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 52121 1 0 52122 1 0 52123 1 0 53124 1 0 53125 1 0 53126 1 0 M END