HMDB0116437 RDKit 3D DG(9D5/9D3/0:0) 116117 0 0 0 0 0 0 0 0999 V2000 15.1526 -0.4880 1.3335 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7733 -1.3424 0.1406 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4197 -0.8278 -0.3507 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9466 -1.6004 -1.5452 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6521 -1.0885 -2.0628 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5781 -1.1626 -1.0177 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7441 -2.1370 -0.8361 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8968 -1.9476 0.1651 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8843 -3.0026 0.4495 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8257 -3.0876 -0.5287 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7899 -2.1641 -0.9145 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7056 -1.7835 0.0075 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0156 -0.9742 1.2028 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5515 0.4003 0.8021 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5348 1.1396 -0.0377 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2505 1.3517 0.7155 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2901 2.0287 -0.1798 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6421 2.2760 -1.3688 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0076 2.4220 0.1827 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2043 3.0481 -0.7956 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1713 3.4463 -0.2548 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9621 4.5103 0.7873 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2315 4.0037 1.8683 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8731 2.3405 0.2339 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0274 1.8990 -0.4448 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3133 2.5617 -1.4683 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8067 0.7506 0.0393 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9512 0.4110 -0.8444 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9354 1.5214 -0.9542 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4988 1.8620 0.4124 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4951 3.0048 0.3101 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6456 2.6778 -0.5845 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3972 1.4859 -0.0658 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5561 1.1990 -1.0239 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.3094 0.0296 -0.5147 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2455 -1.2119 -0.9893 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.0420 -1.9920 -0.3034 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.2406 -3.4384 -0.5351 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.5802 -3.6736 -1.2302 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.7989 -5.1425 -1.4677 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.6678 -1.2419 0.6739 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.6531 -1.6792 1.6917 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.1963 0.0361 0.5302 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.6097 1.1802 1.3686 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2057 -0.7502 0.6826 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6470 -0.0711 1.8679 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2731 -0.2293 -0.0574 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8753 1.0985 0.1783 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6089 -0.7963 2.2317 H 0 0 0 0 0 0 0 0 0 0 0 0 16.2510 -0.6207 1.4911 H 0 0 0 0 0 0 0 0 0 0 0 0 14.9230 0.5857 1.1372 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6813 -2.3720 0.4878 H 0 0 0 0 0 0 0 0 0 0 0 0 15.4769 -1.2337 -0.6935 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7391 -0.9891 0.5350 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4995 0.2590 -0.5061 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7367 -1.6593 -2.3380 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7390 -2.6528 -1.1584 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3559 -1.6399 -2.9837 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7579 0.0060 -2.3364 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5590 -2.9551 1.5209 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4238 -4.0238 0.4366 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3495 -4.1729 -0.4426 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4042 -3.3262 -1.5451 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3117 -2.5701 -1.8745 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2978 -1.2208 -1.3389 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1699 -2.7197 0.3755 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8783 -1.2853 -0.6042 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7780 -1.4621 1.8154 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1232 -0.8637 1.8665 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4231 0.1800 0.1530 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8681 0.9222 1.6900 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3968 0.6427 -0.9985 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0160 2.1245 -0.2705 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7800 0.4154 1.0405 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4585 1.9456 1.6337 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7148 3.9213 -1.2461 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0125 2.2883 -1.5947 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6761 3.9140 -1.1356 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8728 4.9483 1.1875 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3837 5.3431 0.2878 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6936 4.3674 1.8988 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0689 -0.1034 0.1116 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1111 0.9314 1.0976 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5274 0.2609 -1.8802 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4342 -0.5611 -0.5549 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7641 1.1314 -1.6231 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4929 2.4163 -1.3793 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9248 0.9698 0.8943 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6593 2.2318 1.0327 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9112 3.8684 -0.0624 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8714 3.2141 1.3132 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3452 2.5657 -1.6433 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3279 3.5675 -0.5633 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8422 1.7530 0.9326 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7756 0.6015 0.0664 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1108 0.9512 -1.9979 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.2135 2.1116 -1.0805 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.2855 -3.9713 0.4191 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.4552 -3.8561 -1.1981 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.6211 -3.1571 -2.2079 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.4030 -3.3009 -0.5921 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.9126 -5.6690 -1.8555 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.6603 -5.2477 -2.1699 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.1190 -5.5949 -0.5077 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.6559 -1.6994 1.1727 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.6489 -0.9488 2.5244 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.3806 -2.6986 2.0515 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.1283 1.1643 2.3597 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.7280 1.1277 1.5229 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.3834 2.1526 0.8718 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2556 0.9071 1.5275 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8429 -0.6198 2.3681 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4630 0.2060 2.5948 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5959 1.0153 1.0138 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3777 1.5295 -0.7118 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0733 1.8022 0.5183 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 2 0 17 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 21 24 1 0 24 25 1 0 25 26 2 0 25 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 37 38 1 0 38 39 1 0 39 40 1 0 37 41 2 0 41 42 1 0 41 43 1 0 43 44 1 0 8 45 2 0 45 46 1 0 45 47 1 0 47 48 1 0 47 6 2 0 43 35 2 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 9 60 1 0 9 61 1 0 10 62 1 0 10 63 1 0 11 64 1 0 11 65 1 0 12 66 1 0 12 67 1 0 13 68 1 0 13 69 1 0 14 70 1 0 14 71 1 0 15 72 1 0 15 73 1 0 16 74 1 0 16 75 1 0 20 76 1 0 20 77 1 0 21 78 1 6 22 79 1 0 22 80 1 0 23 81 1 0 27 82 1 0 27 83 1 0 28 84 1 0 28 85 1 0 29 86 1 0 29 87 1 0 30 88 1 0 30 89 1 0 31 90 1 0 31 91 1 0 32 92 1 0 32 93 1 0 33 94 1 0 33 95 1 0 34 96 1 0 34 97 1 0 38 98 1 0 38 99 1 0 39100 1 0 39101 1 0 40102 1 0 40103 1 0 40104 1 0 42105 1 0 42106 1 0 42107 1 0 44108 1 0 44109 1 0 44110 1 0 46111 1 0 46112 1 0 46113 1 0 48114 1 0 48115 1 0 48116 1 0 M END