HMDB0109909 RDKit 3D TG(i-19:0/i-13:0/i-20:0) 167166 0 0 0 0 0 0 0 0999 V2000 3.0152 0.2370 -7.4423 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6537 1.1540 -8.4176 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3220 0.2817 -9.4781 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5592 2.1991 -7.9011 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7826 1.6864 -7.1363 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6474 2.8618 -6.7623 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1125 3.8524 -5.8294 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9353 3.6310 -4.4136 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1601 2.6058 -3.7317 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7234 2.5383 -4.0718 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9182 1.6397 -3.2084 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3062 0.2414 -3.0274 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4229 -0.6512 -4.2038 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7264 -2.0556 -3.7336 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9670 -2.1947 -2.9068 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0715 -3.6626 -2.5179 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2609 -3.9559 -1.6343 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2170 -3.1413 -0.3687 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9852 -3.3564 0.4470 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0287 -2.4866 1.6358 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0937 -1.9062 1.9488 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9117 -2.2566 2.4556 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0452 -1.3746 3.5770 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7314 -1.1398 4.2427 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7345 0.1776 4.9772 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3923 0.6485 5.0968 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1218 1.8616 5.6672 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1246 2.5265 6.0875 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2729 2.4189 5.8031 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1395 3.8200 6.2872 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3612 4.6203 6.4463 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2906 4.8378 5.3345 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8210 5.4493 4.0649 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8236 4.6586 3.2794 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4157 5.3537 1.9846 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5861 4.4122 1.3149 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0021 3.0586 1.0118 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1595 3.2474 0.0661 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8532 1.9726 -0.3100 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4523 1.2626 0.8904 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1697 0.0130 0.4507 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2796 -0.9914 -0.2131 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1961 -1.4939 0.6949 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3005 -2.5017 0.0258 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3970 -1.8942 -1.1897 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0432 -3.7219 -0.4700 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0832 -2.1889 4.8409 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9028 -2.8058 4.4486 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3528 -2.3764 3.4289 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3825 -3.9185 5.2593 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8754 -4.5138 4.7350 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0402 -3.5624 4.6486 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2605 -4.2603 4.1139 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4681 -3.4279 3.9545 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0002 -2.7884 5.2169 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2640 -1.9814 4.8578 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8669 -1.3033 6.0298 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1094 -0.5770 5.7198 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1083 0.5187 4.7335 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7296 0.2065 3.3321 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4529 1.2554 4.6927 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6936 -0.5767 -7.1160 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2031 -0.3164 -8.0131 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4864 0.7370 -6.6286 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8138 1.6566 -8.9819 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0725 -0.4016 -9.0587 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7990 0.9126 -10.2584 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4991 -0.2958 -9.9420 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9502 2.7745 -8.7992 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0363 2.9686 -7.3024 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3619 1.0970 -7.8909 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5163 1.0580 -6.2909 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8592 3.3703 -7.7730 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6922 2.5108 -6.4892 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1531 4.3256 -6.2415 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8178 4.7738 -5.9199 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5052 4.6467 -3.9989 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9910 3.7196 -3.8747 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2195 2.8486 -2.6115 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6803 1.6178 -3.8884 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 3.5849 -4.0974 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6537 2.1991 -5.1451 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8452 1.6966 -3.5582 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8627 2.1714 -2.1965 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2714 0.1299 -2.4489 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5460 -0.2434 -2.3410 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4531 -0.7044 -4.7696 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2205 -0.2661 -4.8704 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8192 -2.4479 -3.2216 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8621 -2.6707 -4.6507 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8843 -1.6550 -1.9197 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8322 -1.8498 -3.5025 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1552 -3.9348 -1.9839 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0904 -4.3029 -3.4403 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2315 -3.8102 -2.1598 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2190 -5.0368 -1.3978 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3742 -2.0796 -0.6364 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0797 -3.4950 0.2656 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0573 -3.1648 -0.1220 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9560 -4.4032 0.7994 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7908 -1.7779 4.2943 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4254 -0.4154 3.1898 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0296 -0.8907 3.3263 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2734 0.9078 4.3445 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2439 0.1366 5.9441 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8161 1.8272 6.5985 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7698 2.2597 4.8547 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7641 4.3670 5.9213 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2102 3.6570 7.4027 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9523 4.2455 7.3332 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0127 5.6595 6.7800 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0784 5.5657 5.7339 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9339 3.9417 5.1030 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4808 6.5111 4.2245 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7097 5.5811 3.3759 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3191 3.6943 2.9876 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0944 4.5182 3.8321 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2083 6.2474 2.2852 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2317 5.6355 1.3373 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5052 4.3290 1.9381 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8820 4.8682 0.3481 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8052 2.5034 0.4641 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2348 2.4454 1.8834 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7050 3.6365 -0.8934 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8991 3.9722 0.4684 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0861 1.3376 -0.8098 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6364 2.1973 -1.0430 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6331 0.9420 1.5841 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1594 1.9062 1.4331 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9801 0.3623 -0.2552 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7368 -0.4091 1.3073 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9227 -1.8040 -0.6041 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8001 -0.5438 -1.1091 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6748 -1.9544 1.5810 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5350 -0.6853 1.0651 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4887 -2.8377 0.7173 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2522 -1.8262 -2.0753 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8004 -0.8870 -0.9346 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2572 -2.5504 -1.4150 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3208 -4.5724 -0.5088 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3910 -3.5855 -1.5228 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8553 -4.0231 0.2051 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1320 -3.4747 6.2646 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1566 -4.6896 5.4860 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1762 -5.3221 5.4543 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7033 -5.0367 3.7505 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2933 -3.2772 5.7125 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8313 -2.6156 4.1455 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9639 -4.6235 3.0864 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5137 -5.1706 4.6987 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3227 -2.5786 3.2318 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3129 -4.0209 3.4871 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2504 -2.1248 5.6660 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3307 -3.5668 5.9337 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0074 -2.6208 4.3592 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8737 -1.2394 4.1142 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1386 -2.1113 6.7878 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1202 -0.6919 6.5987 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9314 -1.2982 5.3901 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5690 -0.1457 6.6746 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3910 1.3367 5.0770 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7149 0.6103 3.0796 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8683 -0.8378 3.0180 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4150 0.8128 2.6438 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3236 2.0695 3.9415 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7298 1.7019 5.6532 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2405 0.5689 4.3270 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 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 2 0 27 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 41 42 1 0 42 43 1 0 43 44 1 0 44 45 1 0 44 46 1 0 24 47 1 0 47 48 1 0 48 49 2 0 48 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 59 61 1 0 1 62 1 0 1 63 1 0 1 64 1 0 2 65 1 0 3 66 1 0 3 67 1 0 3 68 1 0 4 69 1 0 4 70 1 0 5 71 1 0 5 72 1 0 6 73 1 0 6 74 1 0 7 75 1 0 7 76 1 0 8 77 1 0 8 78 1 0 9 79 1 0 9 80 1 0 10 81 1 0 10 82 1 0 11 83 1 0 11 84 1 0 12 85 1 0 12 86 1 0 13 87 1 0 13 88 1 0 14 89 1 0 14 90 1 0 15 91 1 0 15 92 1 0 16 93 1 0 16 94 1 0 17 95 1 0 17 96 1 0 18 97 1 0 18 98 1 0 19 99 1 0 19100 1 0 23101 1 0 23102 1 0 24103 1 6 25104 1 0 25105 1 0 29106 1 0 29107 1 0 30108 1 0 30109 1 0 31110 1 0 31111 1 0 32112 1 0 32113 1 0 33114 1 0 33115 1 0 34116 1 0 34117 1 0 35118 1 0 35119 1 0 36120 1 0 36121 1 0 37122 1 0 37123 1 0 38124 1 0 38125 1 0 39126 1 0 39127 1 0 40128 1 0 40129 1 0 41130 1 0 41131 1 0 42132 1 0 42133 1 0 43134 1 0 43135 1 0 44136 1 0 45137 1 0 45138 1 0 45139 1 0 46140 1 0 46141 1 0 46142 1 0 50143 1 0 50144 1 0 51145 1 0 51146 1 0 52147 1 0 52148 1 0 53149 1 0 53150 1 0 54151 1 0 54152 1 0 55153 1 0 55154 1 0 56155 1 0 56156 1 0 57157 1 0 57158 1 0 58159 1 0 58160 1 0 59161 1 0 60162 1 0 60163 1 0 60164 1 0 61165 1 0 61166 1 0 61167 1 0 M END