HMDB0093414 RDKit 3D DG(i-14:0/0:0/22:0) 120119 0 0 0 0 0 0 0 0999 V2000 12.2087 0.5135 2.5116 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3403 0.2461 1.5012 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9558 1.5138 1.0463 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1708 2.5511 0.3855 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6102 2.3209 -0.9379 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6695 1.1416 -1.0331 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1018 1.1347 -2.4315 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0972 0.0958 -2.6671 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4022 -1.3430 -2.5903 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8484 -1.9854 -1.3553 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0169 -2.0112 -0.1432 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7995 -2.8001 -0.0438 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5745 -2.6205 -0.8295 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8188 -1.3388 -0.6616 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5684 -1.3042 -1.5113 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5939 -2.3868 -1.1772 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0780 -2.4045 0.2065 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3249 -1.2120 0.6729 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0602 -0.9161 -0.0689 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0494 -2.0314 0.0404 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2346 -1.7486 -0.7051 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8828 -0.4971 -0.2244 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8333 0.5508 -0.9578 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5303 -0.4224 0.9790 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1817 0.6835 1.5216 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4321 1.0037 0.7577 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.1765 1.2595 -0.5752 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1107 2.2528 1.3248 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3196 2.4321 0.6321 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3665 1.5187 0.7228 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2842 0.4938 1.4423 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.6184 1.7420 -0.0385 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6236 0.7081 0.3712 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9445 0.8477 -0.3774 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5648 2.1746 -0.1693 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.9159 2.6500 1.1552 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.9267 2.1410 2.0546 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.0822 0.8416 2.6281 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.4645 -0.4381 2.0583 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.8218 -0.6579 1.5216 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.3544 0.0615 0.3576 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.6876 -0.1769 -0.9575 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.7879 -1.6544 -1.3089 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.4638 0.6306 -2.0046 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6635 0.8604 3.4801 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5271 1.2650 2.0864 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7038 -0.4358 2.6698 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0178 -0.5044 0.8224 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1185 -0.2964 2.1846 H 0 0 0 0 0 0 0 0 0 0 0 0 14.3881 1.9989 1.9994 H 0 0 0 0 0 0 0 0 0 0 0 0 14.9337 1.3011 0.4841 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2735 2.8375 1.0566 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7827 3.5269 0.3000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4172 2.1020 -1.7115 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0315 3.2141 -1.3355 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3918 0.2672 -1.0014 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9525 1.1782 -0.2355 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9698 0.9700 -3.1414 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7329 2.1494 -2.7256 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1592 0.2877 -2.0399 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6446 0.2474 -3.7201 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1942 -1.5209 -3.4246 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5054 -1.8716 -3.0548 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8883 -1.7117 -1.0962 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0625 -3.1337 -1.6314 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6645 -2.3106 0.7609 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8335 -0.9077 0.1208 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1288 -3.8967 -0.2657 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5437 -2.8486 1.0845 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8872 -3.4760 -0.5062 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7804 -2.7222 -1.9087 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5404 -1.1650 0.4296 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4640 -0.4998 -0.8893 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8895 -1.4693 -2.5605 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1504 -0.2816 -1.4877 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0698 -3.3596 -1.3956 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7517 -2.2924 -1.8887 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4223 -3.2949 0.3233 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9175 -2.5645 0.9106 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0719 -1.3655 1.7390 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9413 -0.2872 0.6520 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2595 -0.6320 -1.1210 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5923 -0.0196 0.3920 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7679 -2.1585 1.1036 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4617 -2.9621 -0.4047 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9499 -2.5658 -0.5506 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0630 -1.6343 -1.7922 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4729 1.5765 1.5012 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3861 0.5379 2.6111 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0960 0.0981 0.8753 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0614 1.4704 -1.0078 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4440 3.1134 1.1393 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3133 2.1413 2.4015 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9572 2.7768 0.1623 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4205 1.5966 -1.1306 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8309 0.8144 1.4576 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2460 -0.3016 0.2032 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5586 0.0324 -0.1036 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7098 0.7729 -1.4819 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9567 2.9805 -0.7396 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.5088 2.1760 -0.8224 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9278 2.7115 1.8019 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0783 3.8119 1.0468 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.9355 2.5624 1.6434 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.8650 2.8888 2.9924 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.7698 0.9467 3.5918 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0614 0.6188 3.1745 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.3858 -1.1836 2.9792 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.7332 -0.9480 1.3850 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.8939 -1.7790 1.2482 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.5980 -0.6327 2.3742 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.3312 1.1806 0.5221 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.4677 -0.1331 0.2627 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.6681 0.1750 -0.9634 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.7265 -1.7836 -2.4100 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.0033 -2.1757 -0.7560 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.8245 -1.9793 -1.0148 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.5943 1.6850 -1.6557 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.8872 0.6801 -2.9608 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.4515 0.1667 -2.1599 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 1 0 21 22 1 0 22 23 2 0 22 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 26 28 1 0 28 29 1 0 29 30 1 0 30 31 2 0 30 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 42 44 1 0 1 45 1 0 1 46 1 0 1 47 1 0 2 48 1 0 2 49 1 0 3 50 1 0 3 51 1 0 4 52 1 0 4 53 1 0 5 54 1 0 5 55 1 0 6 56 1 0 6 57 1 0 7 58 1 0 7 59 1 0 8 60 1 0 8 61 1 0 9 62 1 0 9 63 1 0 10 64 1 0 10 65 1 0 11 66 1 0 11 67 1 0 12 68 1 0 12 69 1 0 13 70 1 0 13 71 1 0 14 72 1 0 14 73 1 0 15 74 1 0 15 75 1 0 16 76 1 0 16 77 1 0 17 78 1 0 17 79 1 0 18 80 1 0 18 81 1 0 19 82 1 0 19 83 1 0 20 84 1 0 20 85 1 0 21 86 1 0 21 87 1 0 25 88 1 0 25 89 1 0 26 90 1 6 27 91 1 0 28 92 1 0 28 93 1 0 32 94 1 0 32 95 1 0 33 96 1 0 33 97 1 0 34 98 1 0 34 99 1 0 35100 1 0 35101 1 0 36102 1 0 36103 1 0 37104 1 0 37105 1 0 38106 1 0 38107 1 0 39108 1 0 39109 1 0 40110 1 0 40111 1 0 41112 1 0 41113 1 0 42114 1 0 43115 1 0 43116 1 0 43117 1 0 44118 1 0 44119 1 0 44120 1 0 M END