HMDB0069919 RDKit 3D TG(i-24:0/14:0/a-13:0)[rac] 164163 0 0 0 0 0 0 0 0999 V2000 0.7469 1.8083 6.4239 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8053 3.1677 5.7242 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2051 3.6745 5.9061 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4633 5.0075 5.2963 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2497 5.0887 3.8141 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1326 4.1175 3.0601 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9342 4.2463 1.5687 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7642 3.3303 0.7538 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5094 1.8578 0.9776 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4116 1.0156 0.1299 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1683 -0.4779 0.3013 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1430 -1.2203 -0.5555 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0603 -2.6866 -0.5419 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7731 -3.2786 -1.0189 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7098 -2.6595 -1.1844 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7726 -4.6212 -1.3066 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8053 -5.4638 -1.7686 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9911 -5.7842 -3.2743 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8875 -4.5534 -4.0031 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9756 -4.4471 -5.3530 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1595 -5.5021 -6.0223 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8559 -3.1197 -6.0022 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3923 -2.8681 -6.3605 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2150 -1.5792 -7.0721 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6471 -0.3475 -6.2961 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4721 0.8597 -7.1632 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8486 2.1728 -6.6311 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1172 2.7347 -5.4620 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3621 2.8696 -5.7317 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0525 3.6370 -4.6234 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5346 3.7484 -4.9006 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2947 2.4684 -4.7805 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3108 1.9764 -3.3040 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9706 3.0010 -2.4684 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1195 2.6714 -0.9867 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8145 3.8495 -0.3532 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0845 3.7961 1.0774 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9012 3.6591 2.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4084 3.7887 3.4488 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3603 3.6704 4.4813 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6782 2.3490 4.6075 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6972 1.2651 5.0018 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3357 1.6634 6.3330 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0664 -0.0875 5.1323 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5025 -6.6994 -1.0041 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8974 -6.5346 0.2568 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5978 -6.0227 0.3738 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0377 -5.7256 -0.7360 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1097 -5.8318 1.6579 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5491 -5.4380 1.2896 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4095 -5.1834 2.4803 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8063 -4.9137 2.1703 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3161 -3.7941 1.4113 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2284 -2.4058 1.8066 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9935 -1.6367 1.9455 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1710 -1.4306 0.6910 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0029 -0.5349 0.9522 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1888 -0.3063 -0.3221 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0417 -0.9516 1.9984 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6430 -2.2531 1.7321 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7823 1.3786 6.5195 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2487 1.9584 7.3949 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1426 1.1107 5.8218 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0214 3.8104 6.1344 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6284 2.9698 4.6446 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8926 2.9017 5.4986 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4275 3.7656 7.0099 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5288 5.3055 5.4813 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8283 5.7530 5.8364 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4093 6.1328 3.4791 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1602 4.8889 3.6025 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9206 3.0998 3.4282 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1807 4.3443 3.3233 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8591 4.2031 1.3653 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2393 5.2970 1.2830 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6279 3.5952 -0.3149 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8400 3.5443 0.9716 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4679 1.5931 0.7426 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6806 1.6359 2.0445 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4616 1.2196 0.4281 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3162 1.2917 -0.9431 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1211 -0.7035 0.0263 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3101 -0.7272 1.3608 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1481 -0.8345 -1.6119 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1852 -0.9504 -0.1902 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8769 -3.1274 -1.1540 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2338 -3.0864 0.4982 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8437 -4.8371 -1.8115 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0468 -6.1036 -3.3691 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2486 -6.5260 -3.5698 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5345 -2.9423 -6.8324 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0943 -2.3338 -5.2323 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9954 -3.7011 -6.9544 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8123 -2.8572 -5.4024 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1403 -1.4999 -7.3798 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8121 -1.6203 -8.0256 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9740 -0.2477 -5.4266 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6892 -0.4931 -5.9903 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3902 0.9331 -7.5189 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0312 0.6957 -8.1428 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9687 2.1215 -6.4077 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8193 2.9782 -7.4250 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2708 2.1426 -4.5256 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5402 3.7421 -5.2403 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5401 3.4474 -6.6626 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8316 1.8576 -5.8259 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6648 4.6633 -4.5849 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9162 3.0790 -3.6900 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6885 4.1595 -5.9479 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9717 4.5213 -4.2554 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3209 2.6476 -5.1305 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8221 1.6920 -5.4114 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2904 1.7797 -2.9904 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8874 1.0375 -3.2714 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3576 3.9444 -2.4948 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9719 3.2778 -2.8833 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7168 1.7596 -0.9266 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1208 2.5456 -0.5782 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2173 4.7738 -0.6531 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7918 3.9817 -0.9256 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7940 2.9589 1.3188 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6145 4.7345 1.4309 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0904 4.3648 1.7878 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4790 2.6339 1.8534 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2144 3.0302 3.5588 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8816 4.7846 3.5204 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8360 3.8969 5.4716 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5736 4.4497 4.3374 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9282 2.4406 5.4155 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2539 2.0784 3.6316 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4663 1.2518 4.2447 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6070 2.1785 6.9817 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2277 2.2756 6.1059 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6825 0.7413 6.8092 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2326 -0.2132 4.4415 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8511 -0.8423 4.8635 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7846 -0.3125 6.1929 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4472 -7.2933 -0.7829 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8043 -7.3503 -1.5913 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1337 -6.7865 2.2476 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3157 -5.0157 2.2374 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4745 -4.6481 0.5541 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9457 -6.3878 0.8021 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3739 -6.1387 3.0903 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9029 -4.4470 3.1386 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4326 -5.0287 3.1403 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1828 -5.8712 1.6326 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9088 -3.8765 0.3351 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4224 -4.0262 1.1933 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8666 -2.1619 2.7265 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8442 -1.8086 1.0206 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2757 -2.0178 2.7059 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2910 -0.6069 2.3318 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9293 -2.3765 0.2210 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8128 -0.8848 -0.0537 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4020 0.4769 1.2283 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7885 0.1053 -0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0176 -1.3142 -0.7275 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6745 0.3644 -1.0276 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5189 -0.9581 2.9971 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7388 -0.1565 2.0622 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6519 -2.0548 1.3062 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0741 -2.9345 1.0982 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8245 -2.7527 2.7039 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 41 42 1 0 42 43 1 0 42 44 1 0 17 45 1 0 45 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 57 59 1 0 59 60 1 0 1 61 1 0 1 62 1 0 1 63 1 0 2 64 1 0 2 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 17 88 1 6 18 89 1 0 18 90 1 0 22 91 1 0 22 92 1 0 23 93 1 0 23 94 1 0 24 95 1 0 24 96 1 0 25 97 1 0 25 98 1 0 26 99 1 0 26100 1 0 27101 1 0 27102 1 0 28103 1 0 28104 1 0 29105 1 0 29106 1 0 30107 1 0 30108 1 0 31109 1 0 31110 1 0 32111 1 0 32112 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 43132 1 0 43133 1 0 43134 1 0 44135 1 0 44136 1 0 44137 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 58157 1 0 58158 1 0 58159 1 0 59160 1 0 59161 1 0 60162 1 0 60163 1 0 60164 1 0 M END