HMDB0294891 RDKit 3D DG(13:0/0:0/LTE4) 116115 0 0 0 0 0 0 0 0999 V2000 -11.3939 6.1310 0.8475 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.8718 4.8487 0.1726 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.7136 3.6984 0.5850 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4377 2.3735 0.0299 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1313 1.7125 0.2793 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8308 1.5553 1.7181 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7654 1.9234 2.3303 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5710 2.5599 1.9014 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3018 2.9722 0.5363 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3347 2.3970 -0.1725 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4753 1.3423 0.2832 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5165 0.8205 -0.4842 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6713 -0.2600 0.0097 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7183 -0.7723 -0.7842 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8476 -1.8798 -0.3237 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0489 -2.1674 1.4118 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.6860 -1.8173 2.4757 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1189 -0.4457 2.5117 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0093 0.5985 2.8673 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6829 -0.1398 1.2899 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4352 -1.0422 0.7990 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6427 1.0501 0.6948 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2617 1.6423 -0.3660 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6582 2.0816 -0.1229 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2565 2.6646 -1.2731 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5719 1.0300 0.3853 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8233 0.0714 -0.6185 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5303 -1.1182 -0.2864 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8486 -1.2121 0.9088 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7969 -2.0821 -1.3620 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0613 -3.4396 -0.8622 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0940 -3.7427 0.1149 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5100 -3.4363 -0.1607 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9075 -2.0195 -0.3283 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4385 -1.9031 -0.5285 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7225 -0.4282 -0.6556 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2091 -0.1875 -0.8325 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5592 1.2610 -0.9366 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1184 2.0282 0.3161 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5252 3.4723 0.1128 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1465 4.3407 1.2947 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1137 -3.1025 -1.1717 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3075 -4.1540 -0.7543 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5538 -3.4884 -1.2100 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7335 -4.7223 -2.0586 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2059 -5.1123 -2.0972 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3913 -6.3425 -2.9022 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3872 -6.8587 -3.4260 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6634 -6.8486 -3.0259 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.4934 6.2398 0.6321 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8934 7.0319 0.4459 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.2021 6.0715 1.9241 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9149 4.9548 -0.9322 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8532 4.7281 0.5636 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.8293 3.9232 0.4407 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.6599 3.6712 1.7284 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.6135 2.4345 -1.0986 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.2412 1.6146 0.3411 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2737 0.6278 -0.0858 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3597 2.0993 -0.3576 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6473 1.0563 2.2895 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7899 1.6842 3.4511 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6237 2.0273 2.2795 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4535 3.5231 2.5842 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8817 3.7974 0.0767 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2405 2.8182 -1.1942 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5712 0.9154 1.2611 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3942 1.2157 -1.4692 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7832 -0.6659 1.0085 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6221 -0.3329 -1.7811 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8043 -1.5394 -0.5922 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9703 -2.0903 3.5432 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1840 -2.5307 2.2872 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7197 -0.4284 3.3331 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1403 0.6195 3.9186 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6561 1.5252 2.5444 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6546 2.5722 -0.6401 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2243 0.9673 -1.2740 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6463 2.9719 0.6053 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1809 2.9056 -0.9694 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5966 1.5285 0.6348 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2028 0.5838 1.2980 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7672 -2.1616 -1.9074 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4623 -1.7270 -2.1694 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2473 -4.0955 -1.8043 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0494 -3.8822 -0.5379 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7900 -3.3059 1.1441 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0135 -4.8807 0.3482 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1022 -3.9214 0.6952 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8371 -4.0600 -1.0450 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4361 -1.5339 -1.1726 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6535 -1.4503 0.5794 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7258 -2.4965 -1.4087 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9015 -2.2882 0.4094 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3049 0.0503 0.2398 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2565 -0.0836 -1.6127 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7901 -0.6621 -0.0129 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5139 -0.6807 -1.7735 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6859 1.3196 -0.9011 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2364 1.7535 -1.8542 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6777 1.6288 1.1939 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0242 1.9263 0.4861 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0414 3.8651 -0.8265 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6175 3.5064 -0.0157 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4643 5.1305 0.9628 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7248 3.7108 2.1305 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0462 4.8299 1.7482 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8068 -2.8568 -2.2193 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8669 -4.6209 -1.5377 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9515 -3.7466 -0.1891 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2213 -2.6718 -1.5711 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1648 -5.5473 -1.5656 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4123 -4.5145 -3.0936 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5944 -5.2078 -1.0545 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7654 -4.2418 -2.5553 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0829 -7.4573 -2.3125 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 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 18 20 1 0 20 21 2 0 20 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 24 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 15 42 1 0 42 43 1 0 42 44 1 0 44 45 1 0 45 46 1 0 46 47 1 0 47 48 2 0 47 49 1 0 1 50 1 0 1 51 1 0 1 52 1 0 2 53 1 0 2 54 1 0 3 55 1 0 3 56 1 0 4 57 1 0 4 58 1 0 5 59 1 0 5 60 1 0 6 61 1 0 7 62 1 0 8 63 1 0 8 64 1 0 9 65 1 0 10 66 1 0 11 67 1 0 12 68 1 0 13 69 1 0 14 70 1 0 15 71 1 1 17 72 1 0 17 73 1 0 18 74 1 1 19 75 1 0 19 76 1 0 23 77 1 0 23 78 1 0 24 79 1 1 25 80 1 0 26 81 1 0 26 82 1 0 30 83 1 0 30 84 1 0 31 85 1 0 31 86 1 0 32 87 1 0 32 88 1 0 33 89 1 0 33 90 1 0 34 91 1 0 34 92 1 0 35 93 1 0 35 94 1 0 36 95 1 0 36 96 1 0 37 97 1 0 37 98 1 0 38 99 1 0 38100 1 0 39101 1 0 39102 1 0 40103 1 0 40104 1 0 41105 1 0 41106 1 0 41107 1 0 42108 1 6 43109 1 0 44110 1 0 44111 1 0 45112 1 0 45113 1 0 46114 1 0 46115 1 0 49116 1 0 M END