HMDB0067591 RDKit 3D TG(i-21:0/18:0/i-13:0) 167166 0 0 0 0 0 0 0 0999 V2000 1.3755 7.0826 -0.5474 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3505 6.1321 -1.7515 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7331 4.7532 -1.2560 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7628 3.7188 -2.3511 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4467 3.5590 -3.0397 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4642 2.5140 -4.1421 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4787 2.8565 -5.2016 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5182 1.8779 -6.3236 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8330 0.4701 -5.9416 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1635 0.3354 -5.2274 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2985 0.8620 -6.0323 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6044 0.7017 -5.3191 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5614 1.3894 -3.9679 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8936 1.2711 -3.3021 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0486 1.8438 -1.9548 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1441 1.1930 -0.9044 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4617 1.8290 0.4303 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7692 1.3212 1.5921 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3875 1.4901 2.7202 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5560 0.6806 1.7078 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1478 0.2747 2.9975 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7746 0.8111 3.3198 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5352 2.1301 3.2740 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5355 3.1153 2.3596 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8571 2.6894 1.1633 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2360 4.5374 2.5037 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1931 5.1706 3.8031 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2906 4.8449 4.8968 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1712 4.9874 4.7666 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8613 4.0576 3.8115 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7001 2.6250 4.2542 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3026 1.5772 3.4333 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8985 1.4789 1.9963 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5790 0.2583 1.4303 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2610 0.0598 -0.0416 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9273 -1.2395 -0.4165 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7932 -1.6532 -1.8402 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4655 -3.0193 -1.9480 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4128 -3.4942 -3.4052 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9969 -4.8518 -3.4786 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0674 -5.4880 -4.7912 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9103 -4.9677 -5.8699 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7131 -3.6313 -6.4444 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2990 -3.5091 -6.9993 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6129 -3.5679 -7.7232 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9887 -1.2705 2.9553 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5827 -1.6706 4.2387 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2163 -2.9407 4.5959 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2349 -3.8295 3.6984 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8019 -3.3228 5.9552 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1629 -4.6650 6.0827 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8757 -4.7684 5.2762 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1122 -3.6970 5.7182 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3766 -3.8486 4.9339 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4003 -2.7869 5.2791 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6501 -3.0948 4.4329 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7150 -2.0847 4.6780 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9788 -2.3577 3.9655 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0033 -2.4464 2.4956 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2012 -3.5183 1.8455 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6421 -1.1273 1.8141 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8262 7.9903 -0.8283 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8478 6.6317 0.3248 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4135 7.2706 -0.2516 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0487 6.5238 -2.4909 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2976 6.0485 -2.1037 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0154 4.5003 -0.4521 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7479 4.8590 -0.7802 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0109 2.7471 -1.8674 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5842 3.9975 -3.0422 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3054 3.2242 -2.3022 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0996 4.5428 -3.4335 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5667 2.4692 -4.5993 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6583 1.5202 -3.7150 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1635 3.8426 -5.6621 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4807 2.9946 -4.7337 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4795 1.8584 -6.7710 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1481 2.2368 -7.1805 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0605 0.1517 -5.1865 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7212 -0.2067 -6.8002 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0629 0.8236 -4.2366 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3248 -0.7509 -5.0462 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1454 1.9561 -6.1984 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3660 0.3550 -7.0232 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7289 -0.3825 -5.0919 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4642 1.0380 -5.9242 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2894 2.4313 -4.1112 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8416 0.7997 -3.3497 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2733 0.2209 -3.2946 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6175 1.8193 -3.9886 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9347 2.9491 -1.9333 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0853 1.6531 -1.5938 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4278 0.1284 -0.8613 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0935 1.2799 -1.1784 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5767 1.7517 0.6105 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2977 2.9319 0.3084 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8613 0.4848 3.7932 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6421 0.4931 4.4248 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0299 0.1868 2.7541 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3670 4.8639 1.8659 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0996 5.0695 1.9308 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2863 5.2788 4.1868 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0024 6.2977 3.5809 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4689 3.8257 5.3564 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5965 5.5205 5.7784 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6631 4.8685 5.7889 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3786 6.0410 4.4385 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6199 4.2898 2.7948 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9712 4.3272 3.9178 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3111 2.3722 4.6088 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2987 2.5957 5.2526 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0697 0.5664 3.8864 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4390 1.5885 3.4601 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1753 1.3316 1.9245 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2676 2.3440 1.4071 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6845 0.3318 1.4942 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1927 -0.6307 1.9572 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6111 0.9296 -0.5979 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1522 -0.0081 -0.1948 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4079 -2.0377 0.1941 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9826 -1.1541 -0.1412 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7175 -1.8029 -2.0671 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2469 -0.9645 -2.5598 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5432 -2.9603 -1.6986 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0141 -3.7732 -1.2974 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8887 -2.7177 -4.0099 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3168 -3.4712 -3.6780 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0145 -4.7934 -2.9578 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3939 -5.5074 -2.7603 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0054 -5.6786 -5.1694 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4105 -6.5765 -4.6301 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8016 -5.7053 -6.7432 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0016 -5.1096 -5.5508 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9828 -2.7574 -5.8670 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2818 -3.9043 -8.0148 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5812 -4.1055 -6.3828 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0301 -2.4308 -6.9441 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6489 -3.5637 -7.4011 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3748 -2.6182 -8.2308 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3846 -4.4132 -8.3792 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9862 -1.6903 2.7148 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2965 -1.5854 2.1741 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2172 -2.5186 6.4614 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7569 -3.3762 6.5656 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8512 -5.4174 5.6657 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9601 -4.9294 7.1176 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4215 -5.7477 5.5257 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0626 -4.7436 4.2020 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3330 -2.6902 5.6625 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3347 -3.8924 6.7963 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8383 -4.8228 5.1422 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1347 -3.7314 3.8447 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0417 -1.7687 5.0956 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7021 -2.8599 6.3389 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9388 -4.1396 4.6018 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3245 -3.0033 3.3652 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9395 -2.0030 5.7849 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3095 -1.0542 4.4274 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7837 -1.6031 4.2774 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4511 -3.3233 4.3496 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0943 -2.6159 2.2103 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9496 -4.3852 2.4596 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3313 -3.0922 1.2767 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8451 -3.9505 1.0026 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9941 -0.5079 2.4320 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5540 -0.5303 1.5860 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1698 -1.3380 0.8138 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 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 2 0 18 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 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 43 45 1 0 21 46 1 0 46 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 2 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 21 97 1 1 22 98 1 0 22 99 1 0 26100 1 0 26101 1 0 27102 1 0 27103 1 0 28104 1 0 28105 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 44135 1 0 44136 1 0 44137 1 0 45138 1 0 45139 1 0 45140 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