HMDB0061465 RDKit 3D PC(MonoMe(9,5)/DiMe(9,3)) 136137 0 0 0 0 0 0 0 0999 V2000 2.8732 -6.3868 -7.1308 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8361 -5.0804 -6.3896 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4782 -4.4372 -6.3507 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4496 -5.3389 -5.6808 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8387 -5.6663 -4.2791 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9818 -4.4514 -3.4026 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0167 -3.8771 -2.6458 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5147 -2.7832 -1.9843 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2045 -1.8614 -1.0623 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8366 -2.7337 -2.3704 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8700 -1.7247 -1.9301 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3511 -2.1137 -0.5119 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9111 -3.4766 -0.5737 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5168 -4.1109 0.5927 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7591 -4.3418 1.8414 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2904 -3.1765 2.6399 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5176 -2.3692 3.0146 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2283 -1.1752 3.8500 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3429 -0.1720 3.2575 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7976 -0.3380 2.1395 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0497 1.0355 3.8971 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1989 1.9799 3.3112 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0596 3.2184 4.1434 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5577 2.9712 5.5136 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2961 2.4050 5.6000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0887 2.2185 7.2279 P 0 0 0 0 0 5 0 0 0 0 0 0 -0.8447 3.4267 7.7457 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3820 2.1352 8.0950 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9869 0.8572 7.5682 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5585 0.2506 6.4518 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3119 -0.9501 6.9666 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9713 -1.6980 5.9335 N 0 0 0 0 0 4 0 0 0 0 0 0 -1.9420 -2.5126 5.2869 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5612 -0.8678 4.9162 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9601 -2.5902 6.4563 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1833 4.1069 3.4662 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6401 5.3203 2.9698 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8662 5.5645 3.1627 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8215 6.3087 2.2553 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1751 5.5989 1.0895 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6798 6.5190 0.2442 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2734 5.6348 -0.8569 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1193 6.4517 -1.7831 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7594 5.6544 -2.8838 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6979 4.5943 -2.3758 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3146 3.8122 -3.5242 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2503 3.1188 -4.3130 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7612 3.4212 -5.4640 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8353 2.5961 -5.8704 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0335 2.5755 -7.1012 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4890 1.5255 -8.0921 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8994 1.6964 -8.5514 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7018 1.6442 -4.8729 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7719 0.4707 -4.8439 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5957 1.9716 -3.8853 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8541 1.2772 -2.5965 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0422 -3.7348 -3.1981 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0098 -6.5516 -7.7739 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8310 -6.5036 -7.7151 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8712 -7.2104 -6.3602 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4827 -4.3778 -6.9969 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3225 -5.1056 -5.4015 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1598 -4.3073 -7.4079 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5813 -3.4805 -5.8146 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4936 -6.2960 -6.2756 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5332 -4.8696 -5.7614 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8307 -6.2033 -4.3387 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1405 -6.3666 -3.8226 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0378 -4.2110 -2.5717 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2987 -2.0470 -1.2118 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0091 -0.7958 -1.2974 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0634 -2.1205 -0.0264 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7385 -1.7224 -2.5727 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4067 -0.7434 -1.8752 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0207 -1.3257 -0.1382 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4282 -2.0935 0.1034 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0619 -4.1502 -0.9137 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7008 -3.4846 -1.3901 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5382 -3.6198 0.8333 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9079 -5.1667 0.3011 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7930 -4.8808 1.5286 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2512 -5.1232 2.4931 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4796 -2.6425 2.1946 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8678 -3.6436 3.5999 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1738 -3.0909 3.5708 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1067 -2.1141 2.0966 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2015 -0.6859 4.1423 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7608 -1.5254 4.7991 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1671 1.5851 3.1510 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5844 2.3023 2.3026 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0698 3.6930 4.2028 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2455 2.2381 6.0250 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6463 3.9053 6.1084 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7611 1.2334 7.9238 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1952 0.9985 5.9771 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7608 -0.0405 5.7319 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5795 -1.5673 7.5287 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0762 -0.5893 7.6813 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5681 -1.9982 4.3875 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3325 -3.5197 5.0231 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1048 -2.6898 5.9896 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2649 -0.1158 5.3300 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8071 -0.4150 4.2444 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1793 -1.5299 4.2675 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6005 -2.9872 5.6443 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4179 -3.4656 6.8835 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5441 -2.1560 7.2937 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0164 6.6927 2.9377 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4346 7.1503 1.9131 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9825 5.1878 0.4573 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5044 4.8140 1.4929 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1143 7.3507 -0.2058 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5261 6.8952 0.8822 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9146 4.8566 -0.3848 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4549 5.1200 -1.3636 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4253 7.1797 -2.2869 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8488 7.0835 -1.2376 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9159 5.1104 -3.3960 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2107 6.2824 -3.6592 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5473 5.0707 -1.8299 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1648 3.9503 -1.6761 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9930 3.0616 -3.0918 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8680 4.4768 -4.1978 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0060 3.5778 -7.5729 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0132 2.3133 -6.8240 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8315 1.6199 -8.9899 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3731 0.5099 -7.7138 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2238 0.7094 -8.9759 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0335 2.4449 -9.3560 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5918 1.8628 -7.6889 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0587 0.5026 -5.6876 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2555 0.4214 -3.8707 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3591 -0.4656 -4.9425 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7350 0.1996 -2.7760 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8905 1.4692 -2.2354 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0955 1.5815 -1.8475 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 8 10 2 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 2 0 19 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 26 28 1 0 26 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 32 34 1 0 32 35 1 0 23 36 1 0 36 37 1 0 37 38 2 0 37 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 42 43 1 0 43 44 1 0 44 45 1 0 45 46 1 0 46 47 1 0 47 48 1 0 48 49 1 0 49 50 1 0 50 51 1 0 51 52 1 0 49 53 2 0 53 54 1 0 53 55 1 0 55 56 1 0 10 57 1 0 57 6 1 0 55 47 2 0 1 58 1 0 1 59 1 0 1 60 1 0 2 61 1 0 2 62 1 0 3 63 1 0 3 64 1 0 4 65 1 0 4 66 1 0 5 67 1 0 5 68 1 0 7 69 1 0 9 70 1 0 9 71 1 0 9 72 1 0 11 73 1 0 11 74 1 0 12 75 1 0 12 76 1 0 13 77 1 0 13 78 1 0 14 79 1 0 14 80 1 0 15 81 1 0 15 82 1 0 16 83 1 0 16 84 1 0 17 85 1 0 17 86 1 0 18 87 1 0 18 88 1 0 22 89 1 0 22 90 1 0 23 91 1 0 24 92 1 0 24 93 1 0 28 94 1 0 30 95 1 0 30 96 1 0 31 97 1 0 31 98 1 0 33 99 1 0 33100 1 0 33101 1 0 34102 1 0 34103 1 0 34104 1 0 35105 1 0 35106 1 0 35107 1 0 39108 1 0 39109 1 0 40110 1 0 40111 1 0 41112 1 0 41113 1 0 42114 1 0 42115 1 0 43116 1 0 43117 1 0 44118 1 0 44119 1 0 45120 1 0 45121 1 0 46122 1 0 46123 1 0 50124 1 0 50125 1 0 51126 1 0 51127 1 0 52128 1 0 52129 1 0 52130 1 0 54131 1 0 54132 1 0 54133 1 0 56134 1 0 56135 1 0 56136 1 0 M CHG 1 32 1 M END