HMDB0007368 RDKit 3D DG(20:0/20:0/0:0) 132131 0 0 0 0 0 0 0 0999 V2000 -17.7344 0.7525 0.5184 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.4795 0.5257 -0.3397 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.1995 -0.9667 -0.2517 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.0107 -1.3665 -1.0438 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.7254 -0.6703 -0.6073 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.3995 -0.9644 0.8193 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.1411 -0.4360 1.3464 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.8233 0.9944 1.3849 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.6865 1.7755 0.1435 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5997 1.2716 -0.7878 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2244 1.3353 -0.1820 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2357 0.7935 -1.1841 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8049 0.8455 -0.7081 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5712 0.1122 0.5588 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1243 0.1373 1.0444 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6146 1.5103 1.2372 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2645 1.6225 1.8117 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0467 1.1183 1.1844 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9341 -0.3240 0.8617 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5782 -0.7626 0.4055 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5378 -1.9480 -0.0703 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5753 -0.0349 0.4568 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7860 -0.6767 -0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0388 -1.7717 1.0293 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2393 -1.0560 2.3501 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1224 -0.2753 2.6425 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1611 -2.5859 0.7090 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0102 -3.9387 0.4822 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7546 -4.3162 0.5825 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9843 -4.9344 0.1751 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3721 -4.6237 -0.1209 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7845 -3.8791 -1.2870 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3583 -2.4222 -1.4592 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9889 -1.9104 -2.7157 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8558 -0.5454 -3.1719 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4637 0.5896 -2.4516 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9964 0.8758 -1.0848 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7060 2.1240 -0.5377 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1787 1.9849 -0.3931 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5629 0.8996 0.5925 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0539 0.7549 0.7717 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8017 0.3806 -0.4603 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2734 0.2563 -0.1485 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9183 1.5221 0.3146 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3806 1.3078 0.6241 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1359 0.8043 -0.5668 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6112 0.6363 -0.1951 C 0 0 0 0 0 0 0 0 0 0 0 0 17.2133 1.9473 0.2390 C 0 0 0 0 0 0 0 0 0 0 0 0 -18.5005 0.0427 0.2094 H 0 0 0 0 0 0 0 0 0 0 0 0 -18.0252 1.8098 0.5063 H 0 0 0 0 0 0 0 0 0 0 0 0 -17.4294 0.4840 1.5698 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.6459 0.8476 -1.3684 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.6841 1.1055 0.2028 H 0 0 0 0 0 0 0 0 0 0 0 0 -17.0868 -1.5037 -0.7051 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.0650 -1.2676 0.8010 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.8396 -2.4521 -0.8918 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.1552 -1.2086 -2.1428 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.9277 -0.9587 -1.2999 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.9822 0.4269 -0.6487 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.2693 -0.6235 1.4570 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.3516 -2.0923 0.9192 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.0780 -0.8137 2.4375 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.2960 -1.0483 0.8873 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.5419 1.5515 2.0542 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8245 1.1209 1.9385 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.3147 2.8197 0.5107 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.5625 2.0371 -0.4308 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8895 0.2958 -1.1726 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6040 1.9689 -1.6735 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1594 0.8217 0.7946 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9732 2.3976 -0.0085 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4557 -0.2499 -1.4756 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2595 1.3823 -2.1268 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5347 1.9226 -0.6673 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1894 0.4085 -1.5327 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2097 0.4082 1.3928 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8062 -0.9710 0.3681 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1748 -0.3989 2.0405 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5954 -0.5354 0.3823 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7542 2.1556 0.3197 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3131 2.0284 1.9816 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3431 1.2562 2.9122 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0432 2.7423 2.0398 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1151 1.3904 1.7865 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8655 1.7456 0.2410 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3775 -1.0106 1.5684 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5329 -0.4585 -0.1200 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4814 -1.1440 -0.9642 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5966 0.0330 -0.1101 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1668 -2.4271 1.1251 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1393 -0.3865 2.3154 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3775 -1.7648 3.1886 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3556 0.6638 2.8706 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9761 -5.6717 1.0623 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5449 -5.6376 -0.6457 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7799 -4.0262 0.7977 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0098 -5.6023 -0.0189 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5019 -4.3954 -2.2683 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9147 -3.8584 -1.3257 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6503 -1.8808 -0.5858 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2242 -2.4054 -1.5937 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6708 -2.6333 -3.5637 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0984 -2.2220 -2.6267 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7338 -0.2674 -3.2766 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1850 -0.4583 -4.2755 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6080 0.4748 -2.4793 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3419 1.5346 -3.0710 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9164 1.0912 -1.0182 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3006 0.0506 -0.3891 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2511 2.4259 0.4290 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5253 2.9424 -1.2864 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6538 1.7320 -1.3556 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5540 2.9881 -0.0282 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1056 1.1741 1.5611 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1845 -0.0703 0.2389 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4001 1.7426 1.1802 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2737 0.0211 1.5710 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4744 -0.6344 -0.8278 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6192 1.0742 -1.3118 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8301 -0.1461 -1.0248 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3434 -0.4924 0.6856 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3773 1.9556 1.1807 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8524 2.3270 -0.4858 H 0 0 0 0 0 0 0 0 0 0 0 0 14.8374 2.2819 0.9418 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4773 0.5675 1.4556 H 0 0 0 0 0 0 0 0 0 0 0 0 14.8133 -0.2463 -0.8248 H 0 0 0 0 0 0 0 0 0 0 0 0 15.0826 1.4710 -1.4313 H 0 0 0 0 0 0 0 0 0 0 0 0 16.7003 -0.0514 0.6656 H 0 0 0 0 0 0 0 0 0 0 0 0 17.1843 0.2716 -1.0653 H 0 0 0 0 0 0 0 0 0 0 0 0 17.0348 2.0691 1.3206 H 0 0 0 0 0 0 0 0 0 0 0 0 18.2834 1.9136 0.0326 H 0 0 0 0 0 0 0 0 0 0 0 0 16.7528 2.7707 -0.3426 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 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 2 0 20 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 24 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 46 47 1 0 47 48 1 0 1 49 1 0 1 50 1 0 1 51 1 0 2 52 1 0 2 53 1 0 3 54 1 0 3 55 1 0 4 56 1 0 4 57 1 0 5 58 1 0 5 59 1 0 6 60 1 0 6 61 1 0 7 62 1 0 7 63 1 0 8 64 1 0 8 65 1 0 9 66 1 0 9 67 1 0 10 68 1 0 10 69 1 0 11 70 1 0 11 71 1 0 12 72 1 0 12 73 1 0 13 74 1 0 13 75 1 0 14 76 1 0 14 77 1 0 15 78 1 0 15 79 1 0 16 80 1 0 16 81 1 0 17 82 1 0 17 83 1 0 18 84 1 0 18 85 1 0 19 86 1 0 19 87 1 0 23 88 1 0 23 89 1 0 24 90 1 1 25 91 1 0 25 92 1 0 26 93 1 0 30 94 1 0 30 95 1 0 31 96 1 0 31 97 1 0 32 98 1 0 32 99 1 0 33100 1 0 33101 1 0 34102 1 0 34103 1 0 35104 1 0 35105 1 0 36106 1 0 36107 1 0 37108 1 0 37109 1 0 38110 1 0 38111 1 0 39112 1 0 39113 1 0 40114 1 0 40115 1 0 41116 1 0 41117 1 0 42118 1 0 42119 1 0 43120 1 0 43121 1 0 44122 1 0 44123 1 0 45124 1 0 45125 1 0 46126 1 0 46127 1 0 47128 1 0 47129 1 0 48130 1 0 48131 1 0 48132 1 0 M END