HMDB0113225 RDKit 3D PE-NMe(18:3(9Z,12Z,15Z)/16:1(9Z)) 122121 0 0 0 0 0 0 0 0999 V2000 -14.3862 -4.9357 -2.3141 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.9573 -4.6092 -1.8947 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.2123 -3.9097 -2.9509 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.6874 -2.7200 -2.9382 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.7107 -1.7467 -1.8363 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.3991 -2.0490 -0.6031 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.8312 -2.1479 0.5744 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.4401 -2.0059 1.0045 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3762 -1.7544 0.0905 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5848 -0.6738 0.0722 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7451 0.4184 1.0480 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6222 0.7236 1.9522 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3600 1.2672 1.4452 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5558 0.5376 0.4313 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3138 1.4208 0.1680 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4615 1.6566 1.3493 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8367 0.4093 1.9551 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9643 -0.1866 0.8835 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2979 -1.1611 0.2106 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7526 0.4100 0.6705 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2109 0.0214 -0.2940 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3356 0.9921 -0.1890 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7334 2.4475 -0.1623 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0862 2.6905 -1.3518 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5281 4.2925 -1.3666 P 0 0 0 0 0 5 0 0 0 0 0 0 -1.1677 4.6344 -0.0343 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6397 4.3956 -2.6171 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7561 5.3372 -1.6583 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4500 6.6730 -1.4541 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6866 7.5307 -1.7557 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7718 7.1221 -0.8524 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9405 7.9032 -1.1545 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9489 0.9055 1.0806 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3415 1.0182 1.1433 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9082 1.2033 0.0157 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1501 0.9513 2.3422 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6644 -0.3237 2.8639 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5551 -1.1344 1.9825 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9543 -1.8073 0.8156 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0211 -2.5357 -0.0365 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9425 -1.5012 -0.5901 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0301 -2.0563 -1.5112 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7924 -0.8595 -1.9905 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0412 -0.5979 -1.8406 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9680 -1.5371 -1.1119 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5545 -0.8741 0.0858 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5085 -1.5345 0.9341 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3079 -2.6645 1.8196 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8056 -3.9844 1.4157 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3824 -4.1115 0.9918 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.6990 -4.1535 -3.0510 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.4784 -5.9081 -2.8303 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.0610 -4.9689 -1.4290 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.8283 -4.3346 -0.8714 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.4745 -5.6824 -1.9085 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.0542 -4.4673 -3.9382 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1460 -2.3799 -3.8856 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7106 -1.2888 -1.7287 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.2640 -0.7735 -2.2956 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.5324 -2.1842 -0.6710 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.6037 -2.3862 1.3874 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3657 -1.3804 1.9458 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1919 -3.0516 1.4754 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1433 -2.5287 -0.6723 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8481 -0.6747 -0.7117 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7380 0.3888 1.5637 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8710 1.3833 0.4175 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4431 -0.1870 2.6032 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0293 1.5044 2.6949 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6770 1.3973 2.3550 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5057 2.3172 1.0206 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2509 -0.4750 0.6869 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0758 0.6026 -0.5792 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7583 2.4024 -0.1361 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7615 1.0362 -0.7225 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5790 2.2641 0.9947 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9395 2.2546 2.1166 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1656 0.7504 2.7667 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5547 -0.3016 2.3615 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2785 0.0988 -1.2972 H 0 0 0 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0 0 0 0 0 0 0 0 0 0 0 0 6.5798 -3.2648 0.6264 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4803 -3.1024 -0.7936 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4703 -0.9827 0.2495 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3397 -0.7814 -1.1887 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6188 -2.7925 -0.9813 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5248 -2.5133 -2.3784 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1457 -0.1355 -2.5403 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4262 0.3499 -2.2669 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8688 -1.5730 -1.8597 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6227 -2.5292 -1.0728 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6989 -0.4992 0.7702 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0108 0.1336 -0.2601 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4790 -1.7413 0.2817 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9824 -0.6676 1.5909 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6911 -2.3384 2.7584 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3165 -2.8455 2.3883 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4342 -4.3585 0.5259 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9719 -4.7312 2.2637 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8022 -4.7862 1.6995 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2217 -4.5569 0.0048 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8921 -3.1180 1.0716 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 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 28 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 22 33 1 0 33 34 1 0 34 35 2 0 34 36 1 0 36 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 2 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 1 51 1 0 1 52 1 0 1 53 1 0 2 54 1 0 2 55 1 0 3 56 1 0 4 57 1 0 5 58 1 0 5 59 1 0 6 60 1 0 7 61 1 0 8 62 1 0 8 63 1 0 9 64 1 0 10 65 1 0 11 66 1 0 11 67 1 0 12 68 1 0 12 69 1 0 13 70 1 0 13 71 1 0 14 72 1 0 14 73 1 0 15 74 1 0 15 75 1 0 16 76 1 0 16 77 1 0 17 78 1 0 17 79 1 0 21 80 1 0 21 81 1 0 22 82 1 0 23 83 1 0 23 84 1 0 27 85 1 0 29 86 1 0 29 87 1 0 30 88 1 0 30 89 1 0 31 90 1 0 32 91 1 0 32 92 1 0 32 93 1 0 36 94 1 0 36 95 1 0 37 96 1 0 37 97 1 0 38 98 1 0 38 99 1 0 39100 1 0 39101 1 0 40102 1 0 40103 1 0 41104 1 0 41105 1 0 42106 1 0 42107 1 0 43108 1 0 44109 1 0 45110 1 0 45111 1 0 46112 1 0 46113 1 0 47114 1 0 47115 1 0 48116 1 0 48117 1 0 49118 1 0 49119 1 0 50120 1 0 50121 1 0 50122 1 0 M END