HMDB0116187 RDKit 3D CDP-DG(i-14:0/18:2(9Z,11Z)) 141142 0 0 0 0 0 0 0 0999 V2000 -7.7510 3.2520 -3.2405 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5031 2.8575 -1.9812 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6166 4.0830 -1.1056 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3647 3.7746 0.1599 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7330 2.7050 0.9984 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3444 3.1596 1.4035 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6362 2.1502 2.2015 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4932 1.5822 1.8588 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8147 1.9043 0.6415 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6840 1.3547 0.2870 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9790 0.3524 1.0796 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5836 0.8826 1.4957 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8622 1.2213 0.2667 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5413 1.6813 0.2603 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9375 2.8534 1.0393 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9899 2.8583 2.5036 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0140 2.1256 3.2587 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2790 0.7273 3.2473 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9683 0.3293 4.3153 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0180 -0.3213 2.4267 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4401 -1.6529 2.6882 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1846 -2.2891 1.5748 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3754 -1.7807 1.1378 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7220 -0.5829 0.5944 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8133 0.2567 0.4580 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1374 -0.2305 0.1488 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3642 -0.7965 -1.2020 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6679 -0.5822 -1.8449 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1692 0.7261 -2.2218 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4873 1.8079 -1.2896 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5474 1.4897 -0.2738 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8288 2.7113 0.5468 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7048 3.2493 1.3674 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2626 2.2248 2.4198 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1541 2.7706 3.2654 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7418 1.7934 4.3155 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2488 0.5019 3.7463 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6382 2.3745 5.1946 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2012 -2.4882 2.9370 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3590 -2.4992 1.8347 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9969 -3.4696 2.1076 P 0 0 0 0 0 5 0 0 0 0 0 0 -2.0809 -3.0541 1.1541 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5772 -3.3424 3.6732 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5732 -5.0517 1.6943 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7341 -5.3991 0.0726 P 0 0 0 0 0 5 0 0 0 0 0 0 -0.7773 -6.9254 -0.0427 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5917 -4.8869 -0.8500 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1837 -4.8353 -0.5976 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9302 -5.8497 -1.1514 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2201 -5.3654 -1.7567 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.0220 -4.4448 -2.7763 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3375 -4.3596 -3.2923 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.4034 -3.5039 -4.4414 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.5599 -2.8824 -4.7137 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6998 -2.0302 -5.8159 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6070 -1.8276 -6.6454 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6797 -0.9736 -7.7816 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4701 -2.4673 -6.3397 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3641 -3.2848 -5.2669 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2769 -3.8526 -5.0359 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5831 -5.8201 -3.6158 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8632 -6.1280 -4.7441 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0052 -6.5009 -2.3801 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.2211 -7.5706 -2.7423 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.9852 2.5541 -4.0805 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0449 4.2536 -3.5801 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6712 3.2090 -3.0108 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5228 2.5463 -2.3294 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0511 1.9925 -1.4872 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6510 4.5711 -0.9433 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2436 4.8254 -1.6614 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3811 4.7375 0.7569 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4179 3.5417 -0.0906 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6373 1.7794 0.4190 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2969 2.5294 1.9398 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7595 3.5789 0.5880 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4781 4.0423 2.1225 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0904 1.8555 3.1344 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1021 0.8620 2.5492 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2605 2.6442 -0.0315 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2483 1.6647 -0.6985 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7521 -0.5515 0.4475 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4597 0.0026 1.9830 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1552 0.1728 2.1882 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8216 1.8247 2.0526 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9437 0.4230 -0.5277 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4521 2.0948 -0.2021 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2689 0.8550 0.2917 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6914 2.0340 -0.8558 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3253 3.7790 0.7327 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9830 3.2267 0.6916 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0086 2.5427 2.9647 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0583 3.9845 2.8113 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0213 2.7103 3.0625 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8742 2.4733 4.3614 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0052 -1.6977 3.6586 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4280 -2.4170 0.7217 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3942 -3.3919 1.8091 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7977 -0.6238 0.9302 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2373 0.8646 0.1277 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5627 -0.4309 -1.9307 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1709 -1.9121 -1.2132 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4169 -1.1804 -1.2226 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6410 -1.2612 -2.7893 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5035 1.1133 -3.0885 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1413 0.5502 -2.8268 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6337 2.3025 -0.8170 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9631 2.6921 -1.8804 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4931 1.2378 -0.8090 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2227 0.6892 0.4253 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2081 3.5567 -0.0908 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6811 2.5410 1.2655 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8389 3.5317 0.7429 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1092 4.1563 1.9099 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1744 1.9917 3.0056 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9282 1.3036 1.9023 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2868 3.0060 2.6067 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5134 3.7063 3.7735 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5914 1.5729 5.0018 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8350 -0.1058 4.5705 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0429 -0.0615 3.2363 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4220 0.7284 3.0435 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0490 2.9754 6.0197 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0216 3.0200 4.5442 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0307 1.5464 5.6227 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4555 -3.5158 3.2833 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5825 -2.0511 3.7697 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0721 -3.8990 4.3211 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2238 -5.6289 -0.9729 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3813 -6.4718 -1.8786 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2288 -6.5561 -0.3350 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8042 -4.8963 -0.9308 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0328 -4.0048 -2.4795 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4502 -2.9946 -4.1115 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6107 -1.5241 -6.0525 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5946 -0.6965 -8.1849 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8223 -0.6199 -8.2199 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6578 -6.0473 -3.7483 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7330 -7.1144 -4.8930 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8220 -6.8463 -1.7024 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1845 -8.2943 -2.0705 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 1 0 7 8 2 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 2 0 24 26 1 0 26 27 1 0 27 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 36 38 1 0 21 39 1 0 39 40 1 0 40 41 1 0 41 42 2 0 41 43 1 0 41 44 1 0 44 45 1 0 45 46 2 0 45 47 1 0 45 48 1 0 48 49 1 0 49 50 1 0 50 51 1 0 51 52 1 0 52 53 1 0 53 54 1 0 54 55 2 0 55 56 1 0 56 57 1 0 56 58 2 0 58 59 1 0 59 60 2 0 52 61 1 0 61 62 1 0 61 63 1 0 63 64 1 0 63 50 1 0 59 53 1 0 1 65 1 0 1 66 1 0 1 67 1 0 2 68 1 0 2 69 1 0 3 70 1 0 3 71 1 0 4 72 1 0 4 73 1 0 5 74 1 0 5 75 1 0 6 76 1 0 6 77 1 0 7 78 1 0 8 79 1 0 9 80 1 0 10 81 1 0 11 82 1 0 11 83 1 0 12 84 1 0 12 85 1 0 13 86 1 0 13 87 1 0 14 88 1 0 14 89 1 0 15 90 1 0 15 91 1 0 16 92 1 0 16 93 1 0 17 94 1 0 17 95 1 0 21 96 1 1 22 97 1 0 22 98 1 0 26 99 1 0 26100 1 0 27101 1 0 27102 1 0 28103 1 0 28104 1 0 29105 1 0 29106 1 0 30107 1 0 30108 1 0 31109 1 0 31110 1 0 32111 1 0 32112 1 0 33113 1 0 33114 1 0 34115 1 0 34116 1 0 35117 1 0 35118 1 0 36119 1 0 37120 1 0 37121 1 0 37122 1 0 38123 1 0 38124 1 0 38125 1 0 39126 1 0 39127 1 0 43128 1 0 47129 1 0 49130 1 0 49131 1 0 50132 1 1 52133 1 1 54134 1 0 55135 1 0 57136 1 0 57137 1 0 61138 1 0 62139 1 0 63140 1 1 64141 1 0 M END