HMDB0069298 RDKit 3D TG(i-24:0/a-17:0/i-13:0)[rac] 173172 0 0 0 0 0 0 0 0999 V2000 8.8569 -1.8897 -3.8175 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3649 -0.5898 -3.2155 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8474 -0.6933 -3.1503 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4400 -1.8410 -2.3043 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1936 0.6159 -2.9195 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5393 1.3516 -1.6836 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1833 0.7079 -0.3847 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6953 0.5145 -0.2289 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3882 -0.1724 1.0976 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8533 0.5968 2.2630 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6056 0.0826 3.6301 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2227 -1.1200 4.1580 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0331 -2.4500 3.4774 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6712 -3.4991 4.3379 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6556 -4.8973 3.9243 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3728 -5.5807 3.6765 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6590 -5.0376 2.5198 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3171 -4.5288 1.5510 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2916 -5.0226 2.3740 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6294 -4.4864 1.2278 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8146 -5.4265 0.4763 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1163 -4.8614 -0.5832 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6046 -4.1494 -1.6421 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8440 -3.9414 -1.6879 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2965 -3.6074 -2.7534 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5007 -2.6431 -3.5172 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1369 -2.0473 -4.7194 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4406 -2.9056 -5.8542 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3157 -4.0377 -5.9562 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7503 -4.0292 -5.8442 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6312 -3.7045 -4.7587 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6480 -2.3478 -4.1204 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8198 -2.2926 -3.1165 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8730 -0.9757 -2.3935 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0985 -0.9221 -1.4788 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1541 0.3345 -0.6879 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1452 1.6037 -1.5352 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1997 2.8212 -0.6376 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1177 4.1181 -1.3951 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1804 5.2173 -0.3485 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0533 6.5983 -0.9234 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7232 6.7800 -1.6347 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5589 8.1661 -2.1815 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2524 8.3618 -2.8894 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0654 8.0951 -1.9796 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7850 8.3179 -2.7455 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0621 9.0066 -0.7768 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0207 -3.1825 1.5692 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1103 -3.1089 2.6000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1443 -3.5833 2.7683 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6685 -4.2200 1.8378 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9115 -3.3541 4.0455 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3326 -3.7855 3.7986 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1886 -3.6060 5.0338 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1538 -2.1653 5.4818 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6349 -1.2124 4.4409 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5360 0.1897 5.0311 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9708 1.2432 4.0572 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1135 1.2333 2.8049 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6520 1.4802 3.1321 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8843 1.4540 1.8452 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4041 1.6862 2.0670 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0508 0.1285 1.1158 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8505 -2.7312 -3.0972 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0969 -2.1694 -4.6054 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8123 -1.7776 -4.3586 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7974 -0.5660 -2.1745 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6937 0.2362 -3.8423 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5658 -0.9880 -4.2190 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3835 -2.8080 -2.9084 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4326 -1.7607 -1.8602 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2285 -2.1058 -1.5340 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0854 0.4502 -3.0368 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4280 1.3155 -3.7794 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9609 2.3242 -1.7158 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6006 1.6718 -1.7364 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6707 -0.2457 -0.1721 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4488 1.4870 0.4032 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2498 1.5430 -0.1100 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1871 0.0271 -1.0512 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6046 -1.2204 1.0724 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2377 -0.1248 1.1369 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9888 0.7657 2.1783 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4203 1.6525 2.1688 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4726 0.0814 3.8302 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9052 0.9327 4.3602 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3283 -0.9355 4.3249 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7897 -1.2845 5.2066 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6277 -2.3783 2.5142 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9930 -2.5494 3.2428 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7521 -3.1851 4.4405 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2837 -3.3671 5.3949 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1841 -5.4961 4.7341 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3118 -5.0977 3.0238 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6264 -6.6517 3.4125 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7263 -5.6840 4.5786 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4908 -4.1741 0.4937 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5085 -6.2178 -0.0192 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1064 -6.0420 1.0838 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8103 -4.4081 -3.2510 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1019 -3.0228 -2.2001 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5137 -3.0930 -3.7681 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8142 -1.7931 -2.8217 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9541 -1.3089 -4.4561 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6804 -1.2951 -5.1342 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7825 -2.1547 -6.6945 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6114 -3.1834 -6.3031 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1317 -4.4264 -7.0807 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8737 -4.9800 -5.4498 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1275 -3.4100 -6.7834 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1514 -5.0735 -6.2351 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7372 -3.8687 -5.0591 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5442 -4.5036 -3.9419 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7678 -2.1016 -3.5220 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8287 -1.5434 -4.8516 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7675 -2.4377 -3.6589 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7084 -3.1000 -2.3722 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9934 -0.8495 -1.7315 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9271 -0.1398 -3.1249 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0405 -0.9934 -2.0740 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0576 -1.8104 -0.8306 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3143 0.3404 0.0311 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0990 0.3458 -0.0759 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2157 1.6648 -2.1309 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0106 1.5646 -2.2113 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2180 2.7943 -0.1522 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4565 2.7488 0.1713 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2016 4.1856 -2.0192 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9870 4.2163 -2.0566 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1649 5.1442 0.1407 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4153 5.0671 0.4321 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1026 7.3152 -0.1018 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8911 6.7835 -1.6270 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7067 6.0863 -2.5232 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8979 6.4768 -0.9652 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6402 8.9453 -1.4016 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3686 8.3166 -2.9395 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1640 7.7763 -3.8057 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1773 9.4343 -3.1856 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0701 7.0312 -1.6540 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0518 8.0261 -2.0712 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7491 7.7430 -3.6982 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6575 9.4178 -2.9021 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7709 8.6379 0.0097 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4442 10.0238 -1.0769 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0508 9.1203 -0.3434 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8558 -2.4450 1.8473 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6297 -2.7068 0.6177 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4669 -3.9837 4.8198 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8195 -2.2686 4.2901 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7412 -3.2000 2.9517 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3075 -4.8343 3.4588 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2138 -3.9245 4.7685 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7876 -4.2845 5.8228 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7538 -2.1132 6.4172 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1095 -1.9013 5.8158 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0711 -1.2835 3.4989 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7300 -1.4095 4.2985 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2957 0.1993 5.8660 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5780 0.3860 5.5162 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0077 1.0195 3.7451 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9588 2.2248 4.5539 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4599 2.0922 2.2014 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2600 0.3120 2.2438 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2619 0.6918 3.7940 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5567 2.4830 3.5981 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2200 2.2322 1.1273 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1968 1.1112 1.3252 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1899 2.7686 2.0337 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1389 1.2996 3.0801 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0352 0.1112 0.6191 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8909 -0.7376 1.8013 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2877 0.0976 0.2847 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 3 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 2 0 17 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 2 0 23 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 43 44 1 0 44 45 1 0 45 46 1 0 45 47 1 0 20 48 1 0 48 49 1 0 49 50 1 0 50 51 2 0 50 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 61 62 1 0 61 63 1 0 1 64 1 0 1 65 1 0 1 66 1 0 2 67 1 0 2 68 1 0 3 69 1 0 4 70 1 0 4 71 1 0 4 72 1 0 5 73 1 0 5 74 1 0 6 75 1 0 6 76 1 0 7 77 1 0 7 78 1 0 8 79 1 0 8 80 1 0 9 81 1 0 9 82 1 0 10 83 1 0 10 84 1 0 11 85 1 0 11 86 1 0 12 87 1 0 12 88 1 0 13 89 1 0 13 90 1 0 14 91 1 0 14 92 1 0 15 93 1 0 15 94 1 0 16 95 1 0 16 96 1 0 20 97 1 6 21 98 1 0 21 99 1 0 25100 1 0 25101 1 0 26102 1 0 26103 1 0 27104 1 0 27105 1 0 28106 1 0 28107 1 0 29108 1 0 29109 1 0 30110 1 0 30111 1 0 31112 1 0 31113 1 0 32114 1 0 32115 1 0 33116 1 0 33117 1 0 34118 1 0 34119 1 0 35120 1 0 35121 1 0 36122 1 0 36123 1 0 37124 1 0 37125 1 0 38126 1 0 38127 1 0 39128 1 0 39129 1 0 40130 1 0 40131 1 0 41132 1 0 41133 1 0 42134 1 0 42135 1 0 43136 1 0 43137 1 0 44138 1 0 44139 1 0 45140 1 0 46141 1 0 46142 1 0 46143 1 0 47144 1 0 47145 1 0 47146 1 0 48147 1 0 48148 1 0 52149 1 0 52150 1 0 53151 1 0 53152 1 0 54153 1 0 54154 1 0 55155 1 0 55156 1 0 56157 1 0 56158 1 0 57159 1 0 57160 1 0 58161 1 0 58162 1 0 59163 1 0 59164 1 0 60165 1 0 60166 1 0 61167 1 0 62168 1 0 62169 1 0 62170 1 0 63171 1 0 63172 1 0 63173 1 0 M END