HMDB0069072 RDKit 3D TG(i-22:0/18:0/17:0) 182181 0 0 0 0 0 0 0 0999 V2000 1.7778 -3.7537 2.2786 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1936 -3.0723 3.5743 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2459 -3.4233 4.6957 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1720 -3.0325 4.4256 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3188 -1.5521 4.2230 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7622 -1.1444 3.9410 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7465 0.3781 3.7785 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1567 0.8204 3.4901 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2743 2.3106 3.3457 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4075 2.7689 2.2002 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4394 4.2721 2.0439 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6112 4.8258 0.9629 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9706 4.4430 -0.4551 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9449 5.1221 -1.3210 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0321 5.0063 -2.7623 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9887 3.6486 -3.4091 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0491 3.8891 -4.9054 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0366 2.7459 -5.7728 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8235 2.9856 -7.0259 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2244 1.4178 -5.4607 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1742 0.4463 -6.4996 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4149 -0.3955 -6.6174 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6181 0.3791 -6.6230 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0534 1.0122 -5.5013 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3164 0.8677 -4.4432 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2364 1.8457 -5.2566 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4233 0.9882 -4.8092 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9793 0.0972 -3.6558 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0939 -0.7135 -3.0835 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6657 -1.6716 -2.0346 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8638 -2.8421 -2.3903 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5774 -2.8004 -3.0518 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4110 -2.1162 -2.4691 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8675 -2.6147 -1.1850 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6507 -1.8121 -0.8052 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9490 -0.3658 -0.5755 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7326 0.4666 -0.2216 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2768 0.4512 -1.3507 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4659 1.3344 -1.0341 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4676 1.3271 -2.1706 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6260 2.2276 -1.8693 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0886 -0.5691 -6.1337 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1894 -0.0082 -5.9588 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.8990 -5.4358 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7286 -2.0781 -5.2003 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5331 -0.5722 -5.1435 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2439 -1.6010 -4.2739 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4163 -2.9484 -4.8551 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1263 -3.8785 -3.9219 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5428 -4.2164 -2.6202 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3748 -3.2261 -1.5485 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6662 -2.6093 -1.0414 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2771 -1.5491 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4810 -0.9395 0.6238 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1880 0.1806 1.6160 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5401 1.3352 0.9688 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2266 2.4932 1.8086 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1858 2.5253 2.8251 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2170 1.5492 3.9260 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0901 1.8813 4.9347 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1246 0.8625 6.0218 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0674 1.1332 7.0763 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1404 0.0681 8.1175 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1267 0.2750 9.2275 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2883 0.2872 8.7163 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4151 1.4919 10.0501 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6546 -3.7773 1.6048 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5121 -4.8264 2.4649 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9774 -3.1838 1.7929 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2060 -1.9992 3.4164 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1973 -3.4938 3.8198 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6287 -2.9755 5.6378 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3113 -4.5246 4.8203 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5453 -3.6361 3.5715 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7689 -3.3476 5.3153 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3257 -1.2744 3.3565 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0005 -1.0353 5.1332 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3997 -1.4844 4.7587 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1344 -1.6253 3.0021 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0206 0.5814 2.9917 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4483 0.7584 4.7879 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4892 0.2746 2.5840 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7834 0.4324 4.3236 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3283 2.5268 3.0783 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0481 2.8464 4.2874 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8853 2.3693 1.2611 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3587 2.4311 2.2964 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4997 4.6272 1.8666 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1920 4.6827 3.0446 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6086 5.9548 1.0536 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5253 4.5674 1.1587 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9532 4.9425 -0.7136 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1175 3.3875 -0.6317 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0427 6.2251 -1.0605 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0459 4.8566 -0.8730 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1711 5.5922 -3.2065 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9358 5.5872 -3.1130 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1351 3.0621 -3.0775 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9007 3.0950 -3.1455 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2063 4.5749 -5.2243 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9560 4.5559 -5.0412 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9181 0.9177 -7.4323 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3237 -0.9440 -7.6020 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4673 -1.1897 -5.8500 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5524 2.3534 -6.1966 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0954 2.6148 -4.4934 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2571 1.6032 -4.4407 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7914 0.3406 -5.6139 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6073 0.7594 -2.8135 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1229 -0.4475 -4.0302 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8160 0.0452 -2.6476 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7176 -1.1946 -3.8855 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6246 -2.0648 -1.5630 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2356 -1.0590 -1.1943 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8447 -3.5079 -1.4664 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5487 -3.4825 -3.0678 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6405 -2.5919 -4.1411 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2542 -3.9395 -3.1119 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5817 -2.1484 -3.2134 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6253 -1.0284 -2.3301 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5705 -2.5618 -0.3302 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5608 -3.6970 -1.2273 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1503 -2.2196 0.1037 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9748 -1.8645 -1.6916 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6657 -0.2587 0.2679 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4260 0.1512 -1.4349 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2627 -0.0424 0.6508 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9937 1.4651 0.0967 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2571 0.7638 -2.2670 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5796 -0.6052 -1.4926 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1067 2.3791 -0.9548 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9350 0.9486 -0.1207 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0030 1.6348 -3.1230 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8728 0.3055 -2.3469 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7679 2.9418 -2.7118 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5735 1.6567 -1.7443 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4382 2.7968 -0.9282 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0379 -1.2786 -6.9821 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4284 -1.1430 -5.2443 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6159 0.3977 -4.6217 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1338 -0.5133 -6.0915 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4519 -1.7544 -3.4557 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1040 -1.1861 -3.7535 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4035 -3.4265 -5.0385 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9633 -2.9107 -5.8480 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4304 -4.8298 -4.4617 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1644 -3.4393 -3.6903 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1076 -5.1032 -2.1771 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5074 -4.6372 -2.8280 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5486 -2.5427 -1.5523 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0816 -3.8999 -0.6164 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2121 -2.0952 -1.8378 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2571 -3.3662 -0.5116 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6752 -0.7510 -0.4793 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6546 -2.0116 0.8147 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0084 -1.7557 1.1953 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2142 -0.5690 -0.1189 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2288 0.5427 1.9300 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7275 -0.1605 2.5135 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1509 1.6139 0.0617 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5617 0.9548 0.5261 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2090 2.9636 2.2144 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9313 3.3294 1.0483 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1873 2.4787 2.2629 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0894 3.5580 3.3071 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1478 1.5541 4.4678 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9894 0.5152 3.5543 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1271 2.0098 4.4427 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4093 2.8582 5.3676 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1109 0.8445 6.5175 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9864 -0.1445 5.5745 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0732 1.2910 6.6519 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3689 2.1117 7.5522 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9703 -0.9441 7.7069 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1577 0.0820 8.5552 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2028 -0.6230 9.9028 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4239 -0.3768 7.8430 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0251 -0.0455 9.4787 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5994 1.3243 8.4266 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9717 1.3485 11.0718 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5125 1.6182 10.1810 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9779 2.4059 9.6156 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 21 42 1 0 42 43 1 0 43 44 1 0 44 45 2 0 44 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 61 62 1 0 62 63 1 0 63 64 1 0 64 65 1 0 64 66 1 0 1 67 1 0 1 68 1 0 1 69 1 0 2 70 1 0 2 71 1 0 3 72 1 0 3 73 1 0 4 74 1 0 4 75 1 0 5 76 1 0 5 77 1 0 6 78 1 0 6 79 1 0 7 80 1 0 7 81 1 0 8 82 1 0 8 83 1 0 9 84 1 0 9 85 1 0 10 86 1 0 10 87 1 0 11 88 1 0 11 89 1 0 12 90 1 0 12 91 1 0 13 92 1 0 13 93 1 0 14 94 1 0 14 95 1 0 15 96 1 0 15 97 1 0 16 98 1 0 16 99 1 0 17100 1 0 17101 1 0 21102 1 6 22103 1 0 22104 1 0 26105 1 0 26106 1 0 27107 1 0 27108 1 0 28109 1 0 28110 1 0 29111 1 0 29112 1 0 30113 1 0 30114 1 0 31115 1 0 31116 1 0 32117 1 0 32118 1 0 33119 1 0 33120 1 0 34121 1 0 34122 1 0 35123 1 0 35124 1 0 36125 1 0 36126 1 0 37127 1 0 37128 1 0 38129 1 0 38130 1 0 39131 1 0 39132 1 0 40133 1 0 40134 1 0 41135 1 0 41136 1 0 41137 1 0 42138 1 0 42139 1 0 46140 1 0 46141 1 0 47142 1 0 47143 1 0 48144 1 0 48145 1 0 49146 1 0 49147 1 0 50148 1 0 50149 1 0 51150 1 0 51151 1 0 52152 1 0 52153 1 0 53154 1 0 53155 1 0 54156 1 0 54157 1 0 55158 1 0 55159 1 0 56160 1 0 56161 1 0 57162 1 0 57163 1 0 58164 1 0 58165 1 0 59166 1 0 59167 1 0 60168 1 0 60169 1 0 61170 1 0 61171 1 0 62172 1 0 62173 1 0 63174 1 0 63175 1 0 64176 1 0 65177 1 0 65178 1 0 65179 1 0 66180 1 0 66181 1 0 66182 1 0 M END