HMDB0110049 RDKit 3D TG(i-19:0/i-14:0/a-21:0)[rac] 173172 0 0 0 0 0 0 0 0999 V2000 8.2277 -2.1131 6.3726 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1341 -1.0814 6.3841 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4135 -0.9573 5.0623 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4000 -0.5658 4.0146 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2708 0.0209 5.2343 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4617 0.2224 3.9916 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3421 1.1940 4.2417 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8032 2.5703 4.6247 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6661 3.4909 4.9188 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6987 3.6937 3.7986 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5605 4.6098 4.2075 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4433 4.7396 3.0508 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5943 5.5865 3.4781 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7289 5.7722 2.5850 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7349 6.4154 1.3028 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8627 5.9100 0.1567 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2068 6.7033 -1.0522 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5528 6.5974 -2.3206 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3899 5.3877 -3.1273 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4323 4.3236 -2.8091 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3988 3.5808 -1.5802 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4705 3.9064 -0.6748 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2051 2.5253 -1.2332 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1351 1.7974 -0.0580 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1536 0.7322 0.1543 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2855 1.0898 -0.3501 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1617 1.1258 -1.7335 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1140 1.3694 -2.6727 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2777 1.6226 -2.2421 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9239 1.3641 -4.1477 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6225 0.8233 -4.6054 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3508 -0.6179 -4.2143 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0532 -0.9349 -4.7818 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4734 -2.3321 -4.4616 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7929 -2.6666 -4.9967 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0455 -2.0763 -4.5516 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2914 -0.6264 -4.5452 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7635 -0.4001 -4.1999 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2347 -0.9387 -2.9252 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4861 -0.3942 -1.7430 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1131 -0.9767 -0.4799 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3586 -0.4697 0.7654 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0735 -1.0490 1.9289 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5756 -0.6919 3.2624 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1998 -1.0572 3.6398 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0830 -0.4660 2.8352 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9731 -0.7358 5.1351 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4433 -0.4894 -0.5898 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3546 -1.6669 0.1263 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0358 -1.6019 1.3452 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6042 -3.0265 -0.4338 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6498 -3.5042 -1.1752 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4523 -4.8835 -1.7195 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6860 -5.3690 -2.4649 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0190 -4.5582 -3.6504 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1811 -4.8855 -4.4790 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5669 -4.7268 -4.0299 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9508 -5.4614 -2.7927 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4597 -5.2123 -2.6265 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0452 -5.8501 -1.4248 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4334 -5.3843 -0.1251 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5919 -3.8834 0.0752 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2001 -6.0403 1.0375 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4999 -2.2820 7.4561 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1440 -1.7783 5.8799 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8894 -3.0616 5.9080 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5633 -0.1010 6.7061 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4076 -1.3662 7.1914 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0095 -1.9540 4.7942 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0334 -0.7501 2.9687 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2878 -1.2196 4.1299 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7702 0.4809 4.1253 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6069 -0.4094 6.0110 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6499 0.9711 5.6308 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0589 0.5955 3.1393 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9943 -0.7305 3.6479 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7063 0.8102 5.0918 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6297 1.2328 3.3750 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4752 2.5790 5.4943 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4111 2.9748 3.7707 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1252 4.4851 5.1958 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1734 3.1262 5.8434 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3188 2.7614 3.3500 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2276 4.2287 2.9594 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0549 4.2493 5.1228 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9804 5.6252 4.3828 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7571 3.7175 2.8218 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1286 5.2456 2.2545 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2255 6.5792 3.9075 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9864 5.0836 4.4323 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2220 4.7229 2.4739 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5841 6.2929 3.2000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5890 7.5324 1.3735 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7909 6.3475 0.8656 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1116 4.8401 0.0490 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8150 6.0686 0.4025 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2980 7.8175 -0.7193 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3308 6.4555 -1.2273 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4791 7.0836 -2.2791 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0460 7.4307 -2.9911 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4457 4.9275 -3.3347 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1664 5.7766 -4.2050 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4252 3.6051 -3.7166 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6180 4.8010 -2.9798 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1601 1.3149 0.0649 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1437 2.5477 0.8098 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0212 0.5152 1.2337 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8729 0.1742 -0.0181 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6740 1.8993 0.2042 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7246 0.6669 -4.5397 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1138 2.4000 -4.4934 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6616 0.8020 -5.7367 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2493 1.4316 -4.3686 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0492 -1.3336 -4.6614 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2996 -0.7907 -3.1470 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8722 -0.9461 -5.9136 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7222 -0.1243 -4.5667 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6866 -2.9973 -4.9511 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3390 -2.5728 -3.3766 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9299 -3.8128 -4.8790 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7942 -2.6130 -6.1493 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3389 -2.5529 -3.5546 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8666 -2.5221 -5.2220 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7080 -0.0713 -3.7550 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1014 -0.1125 -5.4950 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9876 0.6998 -4.2324 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3455 -0.8192 -5.0513 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1849 -2.0517 -2.8383 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3406 -0.7128 -2.8273 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4501 -0.7652 -1.7944 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5566 0.7011 -1.7207 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1410 -0.5876 -0.3918 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0680 -2.0734 -0.5092 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2954 0.6119 0.7531 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3241 -0.8921 0.7226 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1256 -2.1753 1.8576 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1646 -0.7113 1.8593 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2870 -1.2025 4.0073 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7765 0.4106 3.4567 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0932 -2.1866 3.5669 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6051 -1.2207 2.1767 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3725 0.4629 2.3164 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2655 -0.1075 3.5583 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0204 -1.2371 5.4416 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9266 0.3672 5.2147 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8163 -1.1473 5.6988 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7422 -3.7328 0.4069 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4988 -3.0459 -1.0511 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4927 -3.5622 -0.4323 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9578 -2.7909 -1.9344 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2424 -5.5437 -0.8452 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4242 -4.9730 -2.3832 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3396 -6.3944 -2.8697 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4530 -5.6347 -1.7509 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0770 -3.4536 -3.4140 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1041 -4.5859 -4.3384 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0809 -5.9415 -4.9332 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1130 -4.2647 -5.4569 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3065 -4.9479 -4.8716 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8083 -3.6200 -3.8030 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4436 -4.9123 -1.9474 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7949 -6.5339 -2.8067 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7192 -4.1554 -2.7198 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9156 -5.7238 -3.5267 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1297 -5.6328 -1.3628 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9571 -6.9607 -1.4528 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3867 -5.6353 0.0147 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5016 -3.6169 0.6446 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5624 -3.3175 -0.8741 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7119 -3.4953 0.6662 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1247 -7.1330 0.8780 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7480 -5.7903 2.0026 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2509 -5.6895 0.9501 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 3 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 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 2 0 21 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 2 0 28 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 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 45 47 1 0 25 48 1 0 48 49 1 0 49 50 2 0 49 51 1 0 51 52 1 0 52 53 1 0 53 54 1 0 54 55 1 0 55 56 1 0 56 57 1 0 57 58 1 0 58 59 1 0 59 60 1 0 60 61 1 0 61 62 1 0 61 63 1 0 1 64 1 0 1 65 1 0 1 66 1 0 2 67 1 0 2 68 1 0 3 69 1 0 4 70 1 0 4 71 1 0 4 72 1 0 5 73 1 0 5 74 1 0 6 75 1 0 6 76 1 0 7 77 1 0 7 78 1 0 8 79 1 0 8 80 1 0 9 81 1 0 9 82 1 0 10 83 1 0 10 84 1 0 11 85 1 0 11 86 1 0 12 87 1 0 12 88 1 0 13 89 1 0 13 90 1 0 14 91 1 0 14 92 1 0 15 93 1 0 15 94 1 0 16 95 1 0 16 96 1 0 17 97 1 0 17 98 1 0 18 99 1 0 18100 1 0 19101 1 0 19102 1 0 20103 1 0 20104 1 0 24105 1 0 24106 1 0 25107 1 1 26108 1 0 26109 1 0 30110 1 0 30111 1 0 31112 1 0 31113 1 0 32114 1 0 32115 1 0 33116 1 0 33117 1 0 34118 1 0 34119 1 0 35120 1 0 35121 1 0 36122 1 0 36123 1 0 37124 1 0 37125 1 0 38126 1 0 38127 1 0 39128 1 0 39129 1 0 40130 1 0 40131 1 0 41132 1 0 41133 1 0 42134 1 0 42135 1 0 43136 1 0 43137 1 0 44138 1 0 44139 1 0 45140 1 0 46141 1 0 46142 1 0 46143 1 0 47144 1 0 47145 1 0 47146 1 0 51147 1 0 51148 1 0 52149 1 0 52150 1 0 53151 1 0 53152 1 0 54153 1 0 54154 1 0 55155 1 0 55156 1 0 56157 1 0 56158 1 0 57159 1 0 57160 1 0 58161 1 0 58162 1 0 59163 1 0 59164 1 0 60165 1 0 60166 1 0 61167 1 0 62168 1 0 62169 1 0 62170 1 0 63171 1 0 63172 1 0 63173 1 0 M END