HMDB0251273 RDKit 3D Digimed 118125 0 0 0 0 0 0 0 0999 V2000 10.9555 -1.6477 -2.2553 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6274 -0.4247 -1.7079 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7118 0.5205 -1.3139 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1228 0.1183 -0.0055 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9789 0.8798 0.0311 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8770 0.0530 -0.2149 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9685 0.5924 -1.2448 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7078 1.4767 -2.0707 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7682 1.3203 -0.7133 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1032 0.5989 0.4290 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9174 0.0533 -0.0427 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8079 0.6034 0.6044 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0448 -0.4924 1.2635 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8476 -1.2716 2.0933 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3698 -1.3946 0.2368 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6097 -0.5481 -0.7743 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3829 0.0906 -0.0411 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6275 -0.2496 -0.6031 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3141 1.0194 -0.9472 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7961 0.9805 -1.0432 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3801 -0.3867 -0.7561 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0021 -1.3024 -1.9101 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7926 -0.9390 0.5018 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2840 -0.1992 1.7453 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7706 -0.4865 1.8552 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4191 0.1016 0.6417 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8676 -0.3710 -0.6669 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4740 0.5841 -1.7163 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9242 0.2425 -1.8007 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6673 0.3374 -0.4773 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9023 1.7877 -0.1980 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8756 -0.5421 -0.5153 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.9258 -0.2678 0.4655 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2295 -1.0521 1.5151 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.3156 -0.4689 2.2611 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.8367 -0.9747 3.3148 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.6777 0.7101 1.6367 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.8973 0.8480 0.4466 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2655 -1.9285 -0.2204 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1431 -1.7090 0.7423 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8734 -0.2322 0.6826 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4021 0.3490 1.8560 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3140 -1.0673 0.4793 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4034 0.4281 -1.3361 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9854 1.3039 -0.4646 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0434 2.3164 0.1494 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8828 -0.4256 0.9257 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1858 -0.0878 1.1309 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3829 1.0968 2.0253 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1298 0.4877 0.9917 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5222 0.5093 0.3405 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4494 0.3710 1.3413 O 0 0 0 0 0 0 0 0 0 0 0 0 12.5764 -0.7482 -0.5436 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8482 -0.8723 -1.0603 O 0 0 0 0 0 0 0 0 0 0 0 0 9.9013 -1.7842 -1.9736 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9395 -1.6836 -3.3861 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5099 -2.5506 -1.8978 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2865 -0.0447 -2.5300 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9504 -0.9616 -0.2504 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2013 -0.9714 -0.4742 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6574 -0.2270 -1.9243 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0442 1.8731 -2.6913 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0942 2.3121 -0.3461 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0610 1.4971 -1.5399 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8610 1.2975 1.2450 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1210 1.3460 1.3534 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2343 -0.0646 1.8944 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5621 -1.7262 1.5734 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7523 -2.1610 0.7105 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1789 -1.9041 -0.3133 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2154 -1.1681 -1.6008 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4295 -0.8568 -1.4948 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9447 1.3049 -1.9862 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9438 1.8872 -0.3199 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1874 1.2963 -2.0398 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2756 1.6939 -0.3122 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9139 -1.7211 -2.4298 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4256 -2.1779 -1.5752 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4600 -0.7292 -2.7084 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2168 -1.9727 0.6228 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7076 -0.5883 2.5944 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1897 0.9075 1.6204 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9867 -1.5723 1.9440 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1637 0.0621 2.7421 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3078 1.2080 0.6988 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2437 -1.3771 -0.9753 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0145 0.3806 -2.6881 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2915 1.6391 -1.4147 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0669 -0.7110 -2.3137 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3906 1.0378 -2.4585 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2642 1.9907 0.8384 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8641 2.2655 -0.2965 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5608 2.2750 -0.9071 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2738 -0.5597 -1.5595 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7533 -2.0038 1.8078 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.5757 0.6009 -0.4408 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.4760 1.8405 0.3492 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8410 -2.2637 -1.2119 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0268 -2.6491 0.0680 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3601 -2.0046 1.7909 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2654 -2.3276 0.4443 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8657 1.1453 2.0391 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9620 -2.1312 0.3242 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9334 -0.7765 1.5024 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7165 1.9206 -1.0760 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5631 1.9726 1.0873 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6227 3.2393 0.4572 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3223 2.6664 -0.6141 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6668 -0.9861 1.6313 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4884 1.3202 2.6527 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2394 0.8996 2.7109 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6592 2.0017 1.4581 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9319 1.5113 1.3855 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0981 -0.2228 1.8602 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5770 1.4026 -0.2730 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6410 -0.5851 1.4772 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2314 -1.6348 0.0074 H 0 0 0 0 0 0 0 0 0 0 0 0 14.3866 -1.3870 -0.4008 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 7 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 13 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 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 1 0 29 30 1 0 30 31 1 0 30 32 1 0 32 33 1 0 33 34 2 0 34 35 1 0 35 36 2 0 35 37 1 0 37 38 1 0 32 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 23 43 1 0 16 44 1 0 44 45 1 0 45 46 1 0 10 47 1 0 47 48 1 0 48 49 1 0 4 50 1 0 50 51 1 0 51 52 1 0 51 53 1 0 53 54 1 0 53 2 1 0 48 6 1 0 45 12 1 0 43 18 1 0 27 21 1 0 41 30 1 0 41 26 1 0 38 33 1 0 1 55 1 0 1 56 1 0 1 57 1 0 2 58 1 0 4 59 1 0 6 60 1 0 7 61 1 0 8 62 1 0 9 63 1 0 9 64 1 0 10 65 1 0 12 66 1 0 13 67 1 0 14 68 1 0 15 69 1 0 15 70 1 0 16 71 1 0 18 72 1 0 19 73 1 0 19 74 1 0 20 75 1 0 20 76 1 0 22 77 1 0 22 78 1 0 22 79 1 0 23 80 1 0 24 81 1 0 24 82 1 0 25 83 1 0 25 84 1 0 26 85 1 0 27 86 1 0 28 87 1 0 28 88 1 0 29 89 1 0 29 90 1 0 31 91 1 0 31 92 1 0 31 93 1 0 32 94 1 0 34 95 1 0 38 96 1 0 38 97 1 0 39 98 1 0 39 99 1 0 40100 1 0 40101 1 0 42102 1 0 43103 1 0 43104 1 0 45105 1 0 46106 1 0 46107 1 0 46108 1 0 48109 1 0 49110 1 0 49111 1 0 49112 1 0 50113 1 0 50114 1 0 51115 1 0 52116 1 0 53117 1 0 54118 1 0 M END