HMDB0067621 RDKit 3D TG(i-22:0/14:0/i-20:0) 179178 0 0 0 0 0 0 0 0999 V2000 0.4712 -4.3409 4.2434 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5151 -4.1421 2.7669 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6817 -4.8283 2.0883 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0225 -4.3451 2.5839 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1236 -5.0927 1.8719 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0778 -4.8893 0.3749 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2382 -3.4443 -0.0238 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5964 -2.8873 0.4169 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7019 -1.4362 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0409 -0.8404 0.3662 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0716 0.6265 -0.0498 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8295 0.8039 -1.5255 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8556 2.3078 -1.7971 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5557 2.5217 -3.2654 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4536 3.0162 -3.9661 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3510 2.1836 -3.7762 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9546 2.3464 -5.0861 C 0 0 1 0 0 0 0 0 0 0 0 0 4.8498 1.0540 -5.8222 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9735 0.1092 -5.2480 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7523 -1.1391 -5.8315 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3445 -1.4052 -6.8937 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8332 -2.1224 -5.1944 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6686 -3.3991 -5.9473 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7643 -4.2792 -5.0794 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4305 -3.6740 -4.8074 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4043 -4.5677 -3.8725 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7301 -3.8877 -3.5902 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5136 -2.4975 -3.0455 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6836 -2.4084 -1.8148 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5445 -0.9081 -1.5152 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3295 -0.6332 -0.3327 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3922 0.8933 -0.2098 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3073 1.2789 0.9376 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4248 2.7808 1.0750 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1327 3.4188 1.4023 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5069 3.0673 2.7056 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1194 3.4843 3.9535 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4453 3.1261 4.4112 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8347 1.7172 4.6248 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9868 0.9764 5.6468 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0434 1.6063 7.0149 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5386 -0.4306 5.7562 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7814 3.2638 -5.2647 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6701 2.8470 -4.4639 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4597 3.4909 -4.4802 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3304 4.4739 -5.2539 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2797 3.1218 -3.6518 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9431 3.8879 -4.0385 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0978 3.5214 -3.1186 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3623 4.2176 -3.5306 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4927 3.9053 -2.5901 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7937 2.4546 -2.4221 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1204 1.7432 -3.6911 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4149 0.2729 -3.4425 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6290 0.0695 -2.5743 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9127 -1.3692 -2.2540 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7575 -1.9790 -1.4632 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5363 -1.2282 -0.1928 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4128 -1.8610 0.5948 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2297 -1.0190 1.8928 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1575 -1.6510 2.6704 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7589 -0.9937 3.9190 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7836 -0.8073 4.9627 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8968 0.0965 4.5386 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1593 -0.2301 6.2400 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8026 -3.4300 4.7872 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1116 -5.1581 4.5998 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5653 -4.5942 4.5967 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4770 -3.0680 2.4523 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4189 -4.5845 2.3381 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6215 -4.5275 1.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5813 -5.9277 2.1529 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1452 -4.5465 3.6749 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0529 -3.2546 2.3779 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9965 -6.1746 2.0979 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1288 -4.8190 2.2608 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1425 -5.2693 -0.0601 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8873 -5.5021 -0.1166 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4199 -2.8446 0.4134 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1989 -3.3171 -1.1146 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6253 -2.9826 1.5231 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4144 -3.4971 -0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8697 -0.8781 0.4895 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6194 -1.3906 -1.1092 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8501 -1.4250 -0.1019 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1513 -0.9449 1.4505 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0696 1.0584 0.1816 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3385 1.1785 0.5655 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5915 0.3374 -2.1418 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7854 0.4884 -1.7958 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0147 2.7392 -1.2243 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8214 2.7662 -1.5141 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8161 2.8862 -5.6202 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8347 0.6203 -6.0955 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3811 1.3094 -6.8222 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2045 -2.3264 -4.1942 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8368 -1.6133 -5.2222 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2115 -3.2669 -6.9503 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6272 -3.9594 -6.0268 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3385 -4.5034 -4.1432 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6954 -5.2491 -5.6103 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5099 -2.6800 -4.3124 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0941 -3.5149 -5.7650 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1961 -4.8044 -3.0059 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6344 -5.5029 -4.4175 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3552 -4.4759 -2.9054 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2605 -3.7917 -4.5495 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5500 -2.1502 -2.7446 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2303 -1.7826 -3.8418 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2065 -2.8354 -0.9337 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2981 -2.8848 -1.8765 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5434 -0.4601 -1.3571 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0990 -0.3959 -2.4047 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1386 -1.0008 0.5994 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3272 -1.0416 -0.4673 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6052 1.2870 -0.0306 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7446 1.2855 -1.1818 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8871 0.7839 1.8259 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2995 0.8717 0.7375 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2420 3.1005 1.7191 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6950 3.1438 0.0367 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6032 3.1706 0.5774 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2090 4.5443 1.3177 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5246 3.5894 2.6701 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8266 1.9855 2.6860 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6360 3.3308 4.8185 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1033 4.6436 3.9279 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5316 3.5969 5.4785 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2704 3.6742 3.8993 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8557 1.7760 5.1509 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0504 1.1015 3.7589 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0728 0.9038 5.3308 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8434 2.3713 7.0594 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3085 0.8398 7.7849 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0867 2.1032 7.2806 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3294 -0.8588 6.7602 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6495 -0.4139 5.6556 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1282 -1.0920 4.9575 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0734 4.2834 -4.9601 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4971 3.2560 -6.3200 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0743 2.0350 -3.6956 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5276 3.3583 -2.5989 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1899 3.7447 -5.0935 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7934 4.9969 -3.8995 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8306 3.9212 -2.1018 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2121 2.4373 -3.0419 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2006 5.3226 -3.4669 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6453 4.0159 -4.5858 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2041 4.3679 -1.5990 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4163 4.4905 -2.8732 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6987 2.3816 -1.7440 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9589 1.9509 -1.8729 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0263 2.2120 -4.1341 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3083 1.8642 -4.4285 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6689 -0.1554 -4.4502 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5225 -0.2691 -3.1145 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5407 0.4299 -3.1532 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6024 0.6321 -1.6247 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0620 -1.9586 -3.1878 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8500 -1.4078 -1.6827 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8801 -1.9857 -2.1229 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0610 -3.0287 -1.2006 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2839 -0.1572 -0.3691 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4483 -1.2169 0.4197 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5940 -2.8880 0.8917 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4753 -1.7762 0.0330 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2362 -1.0504 2.3685 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9738 -0.0109 1.5723 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2593 -1.7868 1.9795 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4623 -2.7420 2.8560 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2454 0.0005 3.6675 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8871 -1.5398 4.4207 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2349 -1.8171 5.2587 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8461 -0.4513 4.4085 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6498 0.7278 3.6922 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0903 0.8135 5.4210 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5496 0.8020 6.3545 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0645 -0.2018 6.0857 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4021 -0.8803 7.0828 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 2 0 14 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 2 0 20 22 1 0 22 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 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 40 42 1 0 17 43 1 0 43 44 1 0 44 45 1 0 45 46 2 0 45 47 1 0 47 48 1 0 48 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 59 60 1 0 60 61 1 0 61 62 1 0 62 63 1 0 63 64 1 0 63 65 1 0 1 66 1 0 1 67 1 0 1 68 1 0 2 69 1 0 2 70 1 0 3 71 1 0 3 72 1 0 4 73 1 0 4 74 1 0 5 75 1 0 5 76 1 0 6 77 1 0 6 78 1 0 7 79 1 0 7 80 1 0 8 81 1 0 8 82 1 0 9 83 1 0 9 84 1 0 10 85 1 0 10 86 1 0 11 87 1 0 11 88 1 0 12 89 1 0 12 90 1 0 13 91 1 0 13 92 1 0 17 93 1 6 18 94 1 0 18 95 1 0 22 96 1 0 22 97 1 0 23 98 1 0 23 99 1 0 24100 1 0 24101 1 0 25102 1 0 25103 1 0 26104 1 0 26105 1 0 27106 1 0 27107 1 0 28108 1 0 28109 1 0 29110 1 0 29111 1 0 30112 1 0 30113 1 0 31114 1 0 31115 1 0 32116 1 0 32117 1 0 33118 1 0 33119 1 0 34120 1 0 34121 1 0 35122 1 0 35123 1 0 36124 1 0 36125 1 0 37126 1 0 37127 1 0 38128 1 0 38129 1 0 39130 1 0 39131 1 0 40132 1 0 41133 1 0 41134 1 0 41135 1 0 42136 1 0 42137 1 0 42138 1 0 43139 1 0 43140 1 0 47141 1 0 47142 1 0 48143 1 0 48144 1 0 49145 1 0 49146 1 0 50147 1 0 50148 1 0 51149 1 0 51150 1 0 52151 1 0 52152 1 0 53153 1 0 53154 1 0 54155 1 0 54156 1 0 55157 1 0 55158 1 0 56159 1 0 56160 1 0 57161 1 0 57162 1 0 58163 1 0 58164 1 0 59165 1 0 59166 1 0 60167 1 0 60168 1 0 61169 1 0 61170 1 0 62171 1 0 62172 1 0 63173 1 0 64174 1 0 64175 1 0 64176 1 0 65177 1 0 65178 1 0 65179 1 0 M END