HMDB0070867 RDKit 3D TG(i-24:0/i-13:0/i-14:0) 164163 0 0 0 0 0 0 0 0999 V2000 -6.2067 -1.4034 4.3722 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9996 -2.4194 3.2584 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4275 -1.6909 1.9783 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5338 -2.7634 3.0728 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9718 -3.3405 4.3364 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4924 -3.7187 4.1423 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9624 -4.2909 5.4013 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5566 -4.7745 5.4087 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2879 -5.8416 4.4058 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1504 -6.3550 4.5922 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4033 -7.4524 3.5799 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4148 -7.0163 2.1581 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6315 -6.1290 1.8556 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6694 -5.6725 0.4394 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5916 -4.6945 0.0414 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7193 -4.4655 -1.4505 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7710 -3.3910 -1.9535 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8007 -3.3119 -3.4608 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3655 -4.5576 -4.1420 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0514 -4.9715 -4.0687 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5854 -4.9704 -2.6977 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0087 -5.5602 -2.5480 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2755 -5.2845 -1.0312 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2375 -3.7978 -0.8922 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9722 -3.1725 -1.7383 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4933 -3.1010 0.0427 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6263 -1.6917 -0.0260 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7662 -0.9255 0.9400 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3024 -1.1450 0.5672 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5362 -0.2841 1.3035 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8959 -0.2149 1.2104 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4778 -1.0046 0.3931 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7459 0.7308 2.0025 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3092 1.7507 1.0279 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1793 2.7697 1.6865 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7207 3.7744 0.6891 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6025 4.8022 1.3592 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1193 5.7821 0.3280 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0197 6.5261 -0.3795 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1739 7.3348 0.5624 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0767 8.0787 -0.1454 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1266 7.1575 -0.8679 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0281 7.9470 -1.5680 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1177 6.9620 -2.2639 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1950 8.7368 -0.5831 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1107 0.4439 0.7000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6462 1.2865 1.6354 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7845 0.6406 2.7798 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0592 2.6588 1.5891 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7031 3.6152 0.5335 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3113 3.9547 0.2631 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3159 3.0632 -0.3064 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3645 2.6177 -1.7030 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5072 1.8931 -2.2676 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3012 1.5349 -3.7477 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1200 2.7598 -4.6060 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9372 2.3646 -6.0735 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7506 3.6059 -6.9287 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4932 4.3540 -6.4346 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9699 4.4768 -6.8336 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2192 -1.9429 5.3269 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2138 -0.9583 4.1866 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4590 -0.5924 4.3325 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6463 -3.2766 3.4536 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9218 -2.2072 1.1398 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0433 -0.6349 2.0046 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5065 -1.7209 1.8358 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0184 -1.7873 2.9135 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4503 -3.4560 2.2371 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5424 -4.1970 4.7227 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9831 -2.5526 5.1150 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9892 -2.8311 3.7703 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4833 -4.4603 3.3040 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6664 -5.0842 5.7720 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0420 -3.4910 6.1983 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1993 -3.9896 5.3200 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3896 -5.2340 6.4274 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 -6.6902 4.5571 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3547 -5.5037 3.3609 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3086 -6.7724 5.5911 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8462 -5.5178 4.4123 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3999 -7.8798 3.8266 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6727 -8.2661 3.7638 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5360 -6.4719 1.8167 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5274 -7.9001 1.4985 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5583 -5.2361 2.5318 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5499 -6.6456 2.1316 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6675 -5.2189 0.1741 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5353 -6.5886 -0.2095 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7841 -3.7158 0.5745 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6144 -5.0778 0.3339 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6116 -5.4273 -1.9506 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7886 -4.1494 -1.6096 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3436 -2.4141 -1.6549 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1465 -3.2916 -1.4278 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7883 -2.9516 -3.7740 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0876 -2.4969 -3.7390 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6183 -4.4142 -5.2454 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9841 -5.4483 -3.8530 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1032 -6.0309 -4.4568 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7026 -4.4034 -4.7924 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9716 -5.4508 -1.9366 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8089 -3.8682 -2.4693 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7383 -5.0713 -3.1703 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9197 -6.6370 -2.6611 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2951 -5.6257 -0.8029 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4689 -5.7428 -0.4670 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4198 -1.3765 -1.0638 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6876 -1.4056 0.2288 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9873 -1.1724 1.9622 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0324 -2.2112 0.6988 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1904 -0.8812 -0.5007 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1949 1.1920 2.8223 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6008 0.1733 2.4276 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4647 2.1750 0.4834 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9322 1.1558 0.3031 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0578 2.2326 2.1332 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6573 3.2580 2.5345 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3930 3.2117 -0.0153 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9378 4.2397 0.0824 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1530 5.2913 2.2202 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5069 4.2500 1.7322 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7553 6.5482 0.8256 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7264 5.2806 -0.4439 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4283 5.8749 -1.0514 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5415 7.2627 -1.0544 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7737 6.7403 1.4089 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8710 8.0985 1.0148 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5489 8.7921 0.5048 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5611 8.7078 -0.9498 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6375 6.5933 -1.6745 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6252 6.4462 -0.1909 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4614 8.6311 -2.3403 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5254 5.9235 -2.2724 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0640 7.2462 -3.3147 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8760 6.8843 -1.7464 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0439 8.0973 0.3268 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6429 9.6824 -0.2698 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8053 8.8947 -1.0381 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7896 3.0943 2.6313 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2144 2.7509 1.6894 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3268 3.4460 -0.4054 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2047 4.6080 0.8785 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2787 4.9684 -0.2978 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8771 4.3202 1.2709 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0761 2.1612 0.3246 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6943 3.6262 -0.2128 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5263 1.8976 -1.8241 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0027 3.4536 -2.4076 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3803 2.6114 -2.3171 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8315 0.9742 -1.8029 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4871 0.8114 -3.8622 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2295 1.0283 -4.0826 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9404 3.4611 -4.4736 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1700 3.2927 -4.3550 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8426 1.8606 -6.4446 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0706 1.6839 -6.1874 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5734 3.2332 -7.9660 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8854 5.0342 -7.2264 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2833 3.6597 -6.1043 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1453 4.9401 -5.5387 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2350 4.8887 -7.8520 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8598 5.3111 -6.1040 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8548 3.8793 -6.5295 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 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 1 0 23 24 1 0 24 25 2 0 24 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 2 0 31 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 43 45 1 0 28 46 1 0 46 47 1 0 47 48 2 0 47 49 1 0 49 50 1 0 50 51 1 0 51 52 1 0 52 53 1 0 53 54 1 0 54 55 1 0 55 56 1 0 56 57 1 0 57 58 1 0 58 59 1 0 58 60 1 0 1 61 1 0 1 62 1 0 1 63 1 0 2 64 1 0 3 65 1 0 3 66 1 0 3 67 1 0 4 68 1 0 4 69 1 0 5 70 1 0 5 71 1 0 6 72 1 0 6 73 1 0 7 74 1 0 7 75 1 0 8 76 1 0 8 77 1 0 9 78 1 0 9 79 1 0 10 80 1 0 10 81 1 0 11 82 1 0 11 83 1 0 12 84 1 0 12 85 1 0 13 86 1 0 13 87 1 0 14 88 1 0 14 89 1 0 15 90 1 0 15 91 1 0 16 92 1 0 16 93 1 0 17 94 1 0 17 95 1 0 18 96 1 0 18 97 1 0 19 98 1 0 19 99 1 0 20100 1 0 20101 1 0 21102 1 0 21103 1 0 22104 1 0 22105 1 0 23106 1 0 23107 1 0 27108 1 0 27109 1 0 28110 1 1 29111 1 0 29112 1 0 33113 1 0 33114 1 0 34115 1 0 34116 1 0 35117 1 0 35118 1 0 36119 1 0 36120 1 0 37121 1 0 37122 1 0 38123 1 0 38124 1 0 39125 1 0 39126 1 0 40127 1 0 40128 1 0 41129 1 0 41130 1 0 42131 1 0 42132 1 0 43133 1 0 44134 1 0 44135 1 0 44136 1 0 45137 1 0 45138 1 0 45139 1 0 49140 1 0 49141 1 0 50142 1 0 50143 1 0 51144 1 0 51145 1 0 52146 1 0 52147 1 0 53148 1 0 53149 1 0 54150 1 0 54151 1 0 55152 1 0 55153 1 0 56154 1 0 56155 1 0 57156 1 0 57157 1 0 58158 1 0 59159 1 0 59160 1 0 59161 1 0 60162 1 0 60163 1 0 60164 1 0 M END