HMDB0114911 RDKit 3D PA(18:1(11Z)/20:5(5Z,8Z,11Z,14Z,17Z)) 119118 0 0 0 0 0 0 0 0999 V2000 -15.7244 4.4142 0.8209 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.4341 3.6016 0.8663 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.4767 2.6387 -0.2477 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.4363 1.3270 -0.0240 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.3518 0.6488 1.2448 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.2468 -0.1947 1.6098 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.1638 -0.4612 0.9703 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.7718 0.0602 -0.3418 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.6503 -1.0369 -1.3278 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5519 -1.2913 -1.9480 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2742 -0.5882 -1.8127 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2834 -1.6134 -1.3579 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5905 -1.5386 -0.2572 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6440 -0.4771 0.7080 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5045 0.3663 1.0035 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3420 0.3683 0.4426 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8154 -0.4537 -0.6471 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3704 0.4230 -1.8256 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2747 1.3465 -1.3861 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0397 0.6430 -0.9404 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1110 1.2579 -0.3365 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8177 -0.7014 -1.1491 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7040 -1.4428 -0.7757 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0937 -2.2339 -1.8913 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0096 -2.9540 -1.4153 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1541 -2.4618 -0.8580 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2626 -1.2294 -0.7435 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1806 -3.4576 -0.4349 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0653 -3.6873 -1.6321 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7176 -2.3923 -2.0241 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5774 -1.9297 -0.8452 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2789 -0.6348 -1.1864 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1250 -0.2010 -0.0307 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1914 -1.1861 0.3499 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0464 -0.7426 1.5024 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7935 0.5613 1.2074 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6226 0.9525 2.3563 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9206 1.0934 2.3342 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7365 0.8756 1.1354 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5111 2.1172 0.7282 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3292 1.8292 -0.5121 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1039 3.0446 -0.9046 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2528 4.2517 -1.2115 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2366 5.3687 -1.5864 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1980 -2.3830 0.3375 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1604 -3.1839 0.7949 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6990 -4.2207 2.0156 P 0 0 0 0 0 5 0 0 0 0 0 0 -1.4405 -5.4014 1.4747 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6940 -4.7421 2.8531 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6430 -3.3418 3.1195 O 0 0 0 0 0 0 0 0 0 0 0 0 -16.3126 4.1840 -0.0709 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.4809 5.4917 0.8637 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.3489 4.1273 1.7055 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.2222 3.1945 1.8551 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.5715 4.3102 0.6653 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.5429 3.0045 -1.2894 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.5194 0.7230 -0.9580 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.3043 -0.0232 1.2943 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.5804 1.3518 2.1071 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.3683 -0.7044 2.6406 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.4481 -1.1597 1.4625 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7311 0.5040 -0.1457 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.3238 0.8809 -0.7476 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.5859 -1.6322 -1.4962 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5714 -2.1364 -2.6666 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3119 0.3040 -1.2279 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9393 -0.3352 -2.8863 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1650 -2.4898 -2.0491 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9379 -2.4567 -0.0702 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0102 -0.9555 1.6998 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5102 0.2271 0.5008 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6959 1.1211 1.8550 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6251 1.1310 0.8721 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3688 -1.3059 -0.9874 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8434 -0.8888 -0.2372 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9058 -0.2982 -2.5581 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1974 0.9127 -2.3276 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6519 2.0694 -0.6476 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9561 1.9084 -2.3148 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0211 -0.7844 -0.2730 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1374 -1.5380 -2.7208 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8448 -3.0133 -2.2172 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6637 -4.4502 -0.2614 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6972 -3.2052 0.4889 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4295 -4.1070 -2.4398 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8802 -4.3924 -1.3572 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4022 -2.6178 -2.8677 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9691 -1.6161 -2.2904 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2574 -2.7708 -0.6380 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9555 -1.7160 0.0371 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5031 0.1494 -1.3377 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8492 -0.7034 -2.1245 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4732 -0.0047 0.8505 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5648 0.7834 -0.2955 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8235 -2.2175 0.4702 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8911 -1.2388 -0.5382 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7990 -1.5393 1.6732 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4673 -0.5452 2.4269 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0315 1.3877 1.0691 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2818 0.4569 0.2516 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0833 1.1365 3.3051 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3881 1.3943 3.2951 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5468 0.1425 1.4462 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2587 0.4216 0.2812 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8642 2.9858 0.6114 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2600 2.3792 1.5286 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6666 1.5761 -1.3809 H 0 0 0 0 0 0 0 0 0 0 0 0 14.9806 0.9697 -0.3592 H 0 0 0 0 0 0 0 0 0 0 0 0 15.7400 2.8522 -1.8034 H 0 0 0 0 0 0 0 0 0 0 0 0 15.7826 3.3167 -0.0637 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5658 4.0880 -2.0560 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6641 4.5927 -0.3394 H 0 0 0 0 0 0 0 0 0 0 0 0 15.5982 5.2613 -2.6091 H 0 0 0 0 0 0 0 0 0 0 0 0 16.0931 5.2498 -0.8608 H 0 0 0 0 0 0 0 0 0 0 0 0 14.8128 6.3769 -1.3488 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9780 -2.9957 -0.1231 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5584 -1.7160 1.1480 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2394 -3.9454 3.1027 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2261 -2.4703 3.3057 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 1 0 15 16 2 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 1 0 36 37 1 0 37 38 2 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 23 45 1 0 45 46 1 0 46 47 1 0 47 48 2 0 47 49 1 0 47 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 13 69 1 0 14 70 1 0 14 71 1 0 15 72 1 0 16 73 1 0 17 74 1 0 17 75 1 0 18 76 1 0 18 77 1 0 19 78 1 0 19 79 1 0 23 80 1 1 24 81 1 0 24 82 1 0 28 83 1 0 28 84 1 0 29 85 1 0 29 86 1 0 30 87 1 0 30 88 1 0 31 89 1 0 31 90 1 0 32 91 1 0 32 92 1 0 33 93 1 0 33 94 1 0 34 95 1 0 34 96 1 0 35 97 1 0 35 98 1 0 36 99 1 0 36100 1 0 37101 1 0 38102 1 0 39103 1 0 39104 1 0 40105 1 0 40106 1 0 41107 1 0 41108 1 0 42109 1 0 42110 1 0 43111 1 0 43112 1 0 44113 1 0 44114 1 0 44115 1 0 45116 1 0 45117 1 0 49118 1 0 50119 1 0 M END