HMDB0008598 RDKit 3D PC(22:2(13Z,16Z)/18:2(9Z,12Z)) 146145 0 0 0 0 0 0 0 0999 V2000 2.0737 0.0557 -5.1768 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0938 0.1115 -3.9981 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1350 -1.0819 -4.0981 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9215 -2.3717 -4.0371 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0042 -3.6008 -4.1954 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6820 -3.5304 -5.5018 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9697 -3.5287 -5.6385 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9886 -3.5994 -4.5548 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8252 -2.3800 -4.6007 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9625 -1.5665 -3.5724 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3203 -1.7355 -2.2361 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3781 -1.9136 -1.1714 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9215 -2.0994 0.2080 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1557 -0.9541 0.8352 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8235 -1.3976 2.2298 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1489 -0.4441 3.1131 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8416 0.1311 2.6994 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4098 1.0671 3.8440 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 1.7716 3.5938 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8331 2.6661 2.3758 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2277 3.7124 2.4618 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1641 4.5437 1.1987 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7935 4.3079 0.4484 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0743 5.4736 0.8959 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1561 6.2913 -0.2036 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3604 5.4997 -1.4771 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.6487 4.7406 -1.2733 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0179 3.9227 -2.3054 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4937 3.2185 -1.9490 P 0 0 0 0 0 5 0 0 0 0 0 0 -5.5364 4.3316 -2.1579 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8783 1.9840 -3.0519 O 0 0 0 0 0 1 0 0 0 0 0 0 -4.6806 2.6407 -0.4010 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4445 3.5399 0.3315 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7411 3.1428 1.7337 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4727 1.9311 1.9143 N 0 0 0 0 0 4 0 0 0 0 0 0 -5.7846 1.0530 2.8437 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7738 1.2040 0.7250 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7622 2.2329 2.5747 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2190 4.7095 -1.7023 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5622 4.8679 -2.8351 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1038 5.7772 -3.6416 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7767 4.1945 -3.2306 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5499 3.4771 -2.1722 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8155 2.9693 -2.8431 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7587 2.2545 -1.9788 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3227 0.9361 -1.3890 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4080 0.4221 -0.4818 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0882 -0.9755 0.0440 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1842 -1.3716 0.9905 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9239 -1.7260 2.2088 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5894 -1.8116 2.8356 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4249 -3.2004 3.3546 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5790 -4.1072 3.0202 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5578 -3.8948 1.9827 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1769 -4.0963 2.5595 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0898 -3.9511 1.5209 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2576 -4.9625 0.4064 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8124 -4.8563 -0.6527 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5548 -0.4023 -6.0515 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9607 -0.5632 -4.9497 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3954 1.0911 -5.3794 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5107 1.0483 -4.0175 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6524 0.0827 -3.0414 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5789 -0.9566 -3.2873 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3908 -1.0229 -5.0623 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6473 -2.3933 -4.8695 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4711 -2.4840 -3.0934 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6376 -3.7186 -3.3233 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6938 -4.4765 -4.2221 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0342 -3.4733 -6.3997 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3328 -3.4722 -6.6954 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5941 -3.7626 -3.5622 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6659 -4.4667 -4.8340 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3578 -2.1525 -5.5538 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6198 -0.6901 -3.7586 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8842 -0.7058 -2.0149 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4827 -2.4063 -2.1874 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9819 -2.8117 -1.4781 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1386 -1.0748 -1.2322 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3498 -3.0548 0.2788 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8364 -2.2855 0.8501 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7144 -0.0301 0.7667 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1867 -0.8081 0.3008 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8233 -1.6546 2.7050 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3162 -2.3884 2.1563 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8173 0.4029 3.3922 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9851 -0.9749 4.1063 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8465 0.6536 1.7481 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0929 -0.6866 2.6670 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2792 0.4589 4.7787 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2771 1.7291 4.0244 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6456 0.9858 3.3626 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2630 2.3372 4.4372 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8300 3.1589 2.3257 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7444 2.0265 1.4882 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0003 4.4330 3.2763 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2324 3.3369 2.6379 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2087 6.9208 -0.3194 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9455 7.0835 -0.1106 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4948 6.2359 -2.3141 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4156 5.5401 -1.0854 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5593 4.1675 -0.3324 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8465 4.4866 0.4040 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3533 3.8501 -0.2368 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2726 3.9802 2.2225 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7575 3.0748 2.2665 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4439 0.1095 2.3888 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3722 0.7915 3.7349 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8749 1.5732 3.2352 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9863 1.8635 -0.1524 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7351 0.6464 0.9055 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0404 0.4109 0.4693 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3845 1.3468 2.4564 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5480 2.3522 3.6738 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1930 3.1573 2.1978 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4856 4.8390 -3.8119 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4862 3.4003 -3.9872 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8309 4.1323 -1.3190 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9807 2.6195 -1.8100 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3694 3.8311 -3.3104 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5553 2.3161 -3.7111 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0912 2.9418 -1.1424 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6840 2.0483 -2.5695 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0717 0.1908 -2.1570 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4283 1.1552 -0.7429 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4104 0.4480 -0.9603 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4483 1.0651 0.4316 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1010 -0.9995 0.4550 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2299 -1.6433 -0.8488 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2310 -1.3585 0.6336 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7621 -2.0030 2.8886 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7509 -1.4161 2.2949 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6699 -1.1679 3.7727 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1546 -3.4715 4.1477 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5745 -5.1154 3.5066 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7278 -4.7086 1.2217 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6810 -2.9379 1.4777 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1266 -5.0693 3.0709 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0043 -3.3098 3.3253 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8614 -4.2610 2.0420 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0571 -2.9203 1.1804 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2581 -5.9920 0.7756 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2233 -4.6957 -0.1154 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0462 -3.8239 -0.9246 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6825 -5.4481 -0.3151 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4847 -5.3628 -1.6054 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 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 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 2 0 22 24 1 0 24 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 29 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 35 37 1 0 35 38 1 0 26 39 1 0 39 40 1 0 40 41 2 0 40 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 2 0 50 51 1 0 51 52 1 0 52 53 2 0 53 54 1 0 54 55 1 0 55 56 1 0 56 57 1 0 57 58 1 0 1 59 1 0 1 60 1 0 1 61 1 0 2 62 1 0 2 63 1 0 3 64 1 0 3 65 1 0 4 66 1 0 4 67 1 0 5 68 1 0 5 69 1 0 6 70 1 0 7 71 1 0 8 72 1 0 8 73 1 0 9 74 1 0 10 75 1 0 11 76 1 0 11 77 1 0 12 78 1 0 12 79 1 0 13 80 1 0 13 81 1 0 14 82 1 0 14 83 1 0 15 84 1 0 15 85 1 0 16 86 1 0 16 87 1 0 17 88 1 0 17 89 1 0 18 90 1 0 18 91 1 0 19 92 1 0 19 93 1 0 20 94 1 0 20 95 1 0 21 96 1 0 21 97 1 0 25 98 1 0 25 99 1 0 26100 1 6 27101 1 0 27102 1 0 33103 1 0 33104 1 0 34105 1 0 34106 1 0 36107 1 0 36108 1 0 36109 1 0 37110 1 0 37111 1 0 37112 1 0 38113 1 0 38114 1 0 38115 1 0 42116 1 0 42117 1 0 43118 1 0 43119 1 0 44120 1 0 44121 1 0 45122 1 0 45123 1 0 46124 1 0 46125 1 0 47126 1 0 47127 1 0 48128 1 0 48129 1 0 49130 1 0 50131 1 0 51132 1 0 51133 1 0 52134 1 0 53135 1 0 54136 1 0 54137 1 0 55138 1 0 55139 1 0 56140 1 0 56141 1 0 57142 1 0 57143 1 0 58144 1 0 58145 1 0 58146 1 0 M CHG 2 31 -1 35 1 M END