HMDB0066625 RDKit 3D TG(i-21:0/i-24:0/8:0) 170169 0 0 0 0 0 0 0 0999 V2000 -7.4942 -1.8732 1.8307 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9780 -1.6660 0.4485 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9429 -1.9402 -0.6529 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4631 -3.3336 -0.7148 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3372 -4.3292 -0.8904 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8685 -5.7579 -0.9915 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6908 -6.7104 -1.1245 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8106 -6.6274 0.0768 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1287 -7.3248 1.1207 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6770 -5.8747 0.2055 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8544 -5.7971 1.3529 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6966 -4.8090 1.0406 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.4275 -3.5241 0.7194 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6815 -2.4258 0.4043 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7910 -1.7363 1.2741 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7314 -2.2177 2.4084 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0623 -0.5833 0.7989 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1282 0.1748 1.6013 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1554 -0.3620 2.0990 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0718 -1.5189 2.9995 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5141 -1.8760 3.4806 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0838 -0.6501 4.1347 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2685 -0.1363 5.2921 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9184 1.1653 5.7816 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1713 1.7535 6.9307 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7197 3.0458 7.4295 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6430 4.1165 6.3057 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1990 5.4033 6.8216 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1119 6.5583 5.9314 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7295 6.6364 4.6124 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3210 5.7273 3.5193 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1582 6.1643 2.2840 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8042 5.2745 1.1091 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6192 5.6867 -0.0901 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2626 4.7878 -1.2671 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1041 5.5960 0.1672 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9345 -5.2644 -0.0385 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5953 -5.5580 0.0602 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0076 -5.4129 1.1682 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2119 -6.0512 -1.0869 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2190 -5.0688 -1.5743 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0201 -5.6161 -2.7560 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0390 -4.5598 -3.2014 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8623 -5.0224 -4.3376 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8881 -4.0997 -4.8826 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9935 -3.6569 -4.0359 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8934 -2.9613 -2.7770 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3518 -1.6808 -2.4471 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0136 -1.1449 -2.6078 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4440 -0.8891 -3.9600 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0541 -0.2349 -3.8230 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0489 -1.1199 -3.1883 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2992 -0.4456 -3.0061 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8359 0.0294 -4.3143 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2018 0.6688 -4.1422 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7639 1.2301 -5.4214 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8618 2.3296 -5.9601 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7231 3.4384 -4.9617 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8286 4.5433 -5.4546 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7898 5.5954 -4.3349 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0805 6.7635 -4.7035 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2615 4.8954 -3.1006 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6639 -2.3404 2.4364 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6944 -0.8931 2.3376 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3608 -2.5267 1.9286 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6876 -0.5842 0.3593 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0190 -2.2145 0.2896 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4102 -1.7409 -1.6138 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7683 -1.2008 -0.6036 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0580 -3.5993 0.2113 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1772 -3.4098 -1.5561 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5764 -4.2702 -0.0992 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8306 -4.0586 -1.8535 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4955 -5.7868 -1.9035 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4990 -5.9888 -0.1318 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1623 -6.5063 -2.0559 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0839 -7.7433 -1.1680 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3793 -6.7227 1.6610 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4546 -5.3747 2.1832 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1473 -4.6969 1.9904 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0386 -3.7802 -0.1971 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1412 -3.3775 1.5737 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5864 -0.8320 -0.2165 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8660 0.1670 0.4411 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6929 0.6939 2.4602 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1203 1.1261 0.9729 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7636 -0.6214 1.1696 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7049 0.5133 2.5716 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3937 -1.3760 3.8187 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7895 -2.4202 2.4122 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4175 -2.6979 4.1797 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0762 -2.0796 2.5592 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4138 0.1162 3.4389 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0544 -1.0131 4.6207 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2595 -0.8495 6.1385 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2366 0.1232 5.0554 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9821 0.9704 6.0545 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9532 1.8494 4.9103 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1173 1.9507 6.5606 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0377 1.0110 7.7301 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7478 3.0079 7.7998 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0694 3.3784 8.2692 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5791 4.2063 6.0567 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2613 3.6782 5.4988 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2408 5.2476 7.2349 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6110 5.6252 7.7720 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5019 7.4796 6.5104 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0107 6.8582 5.8281 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8636 6.6181 4.6530 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5435 7.6942 4.2190 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5421 4.6711 3.6094 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2439 5.8106 3.2416 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9046 7.2000 2.0137 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2144 6.0768 2.5301 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0216 4.2044 1.3248 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7340 5.3593 0.8425 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3118 6.7199 -0.3679 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2076 4.4558 -1.1617 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9427 3.9013 -1.2103 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4375 5.3738 -2.1903 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3167 4.7669 0.8824 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4754 6.5355 0.6148 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6723 5.4007 -0.7719 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4277 -6.4249 -1.9156 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7727 -6.9640 -0.7303 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8816 -4.7416 -0.7504 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6664 -4.1762 -1.9403 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3571 -5.8303 -3.6039 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4954 -6.5393 -2.4142 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4058 -3.6781 -3.4671 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6471 -4.3579 -2.3151 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1470 -5.2882 -5.1801 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3432 -6.0290 -4.1224 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4352 -3.3385 -5.5616 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4284 -4.7542 -5.7146 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6552 -3.0013 -4.7286 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7046 -4.5697 -3.9525 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6844 -3.6826 -1.8930 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0764 -2.8457 -2.4859 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1203 -0.8508 -2.8369 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5922 -1.4930 -1.3008 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8934 -0.1348 -2.0574 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3071 -1.7849 -1.9827 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0584 -0.1355 -4.4962 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3447 -1.7851 -4.5759 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7802 0.0707 -4.8614 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2221 0.6916 -3.2355 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3728 -1.6063 -2.2623 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8476 -1.9526 -3.9114 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2179 0.3810 -2.2544 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9870 -1.2096 -2.5953 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9238 -0.8370 -4.9982 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1119 0.7321 -4.7480 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2242 1.3777 -3.2986 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9181 -0.1497 -3.8370 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7941 1.5608 -5.2431 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7099 0.3987 -6.1754 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2572 2.6990 -6.9424 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8798 1.8931 -6.1800 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7375 3.8887 -4.7320 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2916 3.0260 -4.0232 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2181 4.1750 -5.5575 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1631 4.9701 -6.4052 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8457 5.9129 -4.1670 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5200 7.2621 -3.8180 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5399 7.4999 -5.2513 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8923 6.4205 -5.3800 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1470 4.4449 -2.5739 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2667 5.6097 -2.4373 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3865 4.0687 -3.4285 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 2 0 8 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 2 0 15 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 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 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 34 36 1 0 12 37 1 0 37 38 1 0 38 39 2 0 38 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 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 60 62 1 0 1 63 1 0 1 64 1 0 1 65 1 0 2 66 1 0 2 67 1 0 3 68 1 0 3 69 1 0 4 70 1 0 4 71 1 0 5 72 1 0 5 73 1 0 6 74 1 0 6 75 1 0 7 76 1 0 7 77 1 0 11 78 1 0 11 79 1 0 12 80 1 1 13 81 1 0 13 82 1 0 17 83 1 0 17 84 1 0 18 85 1 0 18 86 1 0 19 87 1 0 19 88 1 0 20 89 1 0 20 90 1 0 21 91 1 0 21 92 1 0 22 93 1 0 22 94 1 0 23 95 1 0 23 96 1 0 24 97 1 0 24 98 1 0 25 99 1 0 25100 1 0 26101 1 0 26102 1 0 27103 1 0 27104 1 0 28105 1 0 28106 1 0 29107 1 0 29108 1 0 30109 1 0 30110 1 0 31111 1 0 31112 1 0 32113 1 0 32114 1 0 33115 1 0 33116 1 0 34117 1 0 35118 1 0 35119 1 0 35120 1 0 36121 1 0 36122 1 0 36123 1 0 40124 1 0 40125 1 0 41126 1 0 41127 1 0 42128 1 0 42129 1 0 43130 1 0 43131 1 0 44132 1 0 44133 1 0 45134 1 0 45135 1 0 46136 1 0 46137 1 0 47138 1 0 47139 1 0 48140 1 0 48141 1 0 49142 1 0 49143 1 0 50144 1 0 50145 1 0 51146 1 0 51147 1 0 52148 1 0 52149 1 0 53150 1 0 53151 1 0 54152 1 0 54153 1 0 55154 1 0 55155 1 0 56156 1 0 56157 1 0 57158 1 0 57159 1 0 58160 1 0 58161 1 0 59162 1 0 59163 1 0 60164 1 0 61165 1 0 61166 1 0 61167 1 0 62168 1 0 62169 1 0 62170 1 0 M END