HMDB0066420 RDKit 3D TG(i-21:0/i-21:0/17:0) 188187 0 0 0 0 0 0 0 0999 V2000 -4.1361 -0.2837 -0.5781 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7129 -0.5256 -1.9994 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4522 -1.3247 -2.1429 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5650 -2.7060 -1.5394 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2577 -3.4204 -1.7293 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2666 -4.8315 -1.1759 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0834 -5.4310 -1.4025 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2483 -6.8279 -0.9364 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0414 -7.0985 0.5050 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9361 -6.3434 1.4547 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5990 -6.7741 2.8769 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4124 -6.1156 3.9294 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2676 -4.6078 3.9902 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1319 -4.0270 5.0721 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9930 -2.5480 5.1236 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5773 -2.0534 5.4390 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6308 -0.5450 5.4176 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2403 0.0863 6.4090 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0992 0.1297 4.3501 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2936 1.4251 4.0035 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2350 2.2105 4.9453 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4467 1.2159 5.0278 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6123 0.8640 3.6928 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4847 -0.0372 3.1277 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2854 -0.6037 3.8680 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3071 -0.2012 1.6724 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0361 -1.3615 1.0405 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5996 -1.4538 -0.4208 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9311 -0.2514 -1.2283 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2467 -0.4372 -2.5980 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5409 0.6957 -3.5043 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7923 0.6847 -4.8188 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2988 0.7968 -4.5620 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4618 0.8819 -5.8064 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0148 1.0724 -5.3227 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9368 1.3149 -6.4310 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1228 0.2799 -7.4590 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7117 -1.0338 -6.9525 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9013 -1.9864 -8.1103 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5523 -3.2703 -7.7059 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8359 -4.0957 -6.7086 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4622 -4.5217 -7.1652 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2033 -5.4010 -6.1080 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6258 -6.6409 -5.8631 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5803 -5.8550 -6.5654 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6395 2.4479 6.1420 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5617 3.6425 6.7890 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0724 4.7026 6.4336 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7227 3.6848 8.0931 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7111 3.8903 7.5377 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8147 3.8066 8.5117 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1706 4.1289 7.7811 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1107 3.2514 6.5629 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2837 3.2466 5.6410 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8526 2.2745 4.4943 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5795 2.8052 3.8871 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6889 4.1646 3.2719 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2708 4.6079 2.9384 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2479 5.9361 2.2322 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1993 6.3674 2.1403 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3833 7.6391 1.3890 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0655 7.5393 -0.0865 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0083 6.5816 -0.7666 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6790 6.5358 -2.2409 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6765 5.6133 -2.9233 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5046 5.4516 -4.3926 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6200 4.4958 -4.8791 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6544 6.7316 -5.1696 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7271 0.6971 -0.2422 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7872 -1.0452 0.1325 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2588 -0.2629 -0.4622 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6420 0.4599 -2.5007 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5748 -1.0617 -2.5055 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2645 -1.4035 -3.2560 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6233 -0.7484 -1.6722 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8802 -2.6569 -0.4992 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3879 -3.2510 -2.0889 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4312 -2.8294 -1.2957 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0859 -3.5069 -2.8330 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0781 -5.4228 -1.6533 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4533 -4.7782 -0.0982 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2248 -5.4530 -2.5343 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8515 -4.7662 -0.9429 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3121 -7.1293 -1.1868 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4419 -7.5170 -1.5009 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0027 -6.8598 0.7780 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1712 -8.1902 0.7589 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7990 -5.2554 1.3870 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0043 -6.5774 1.2959 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7554 -7.8776 2.9947 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4919 -6.6135 3.0704 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4973 -6.4083 3.8316 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1384 -6.5000 4.9488 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5429 -4.1623 3.0259 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2039 -4.4236 4.2596 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8586 -4.4403 6.0806 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2178 -4.2481 4.9068 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6469 -2.0631 5.8826 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2202 -2.1583 4.1003 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2783 -2.3769 6.4548 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1280 -2.4652 4.7221 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3790 2.0664 3.9766 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7473 1.4754 2.9734 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6818 3.0663 4.4033 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1896 0.3947 5.6951 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3034 1.8299 5.3575 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2422 -0.3140 1.4533 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6206 0.7751 1.2102 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7986 -2.2966 1.5572 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1295 -1.1915 1.1220 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0875 -2.3408 -0.8738 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4994 -1.5492 -0.3950 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5901 0.6868 -0.8040 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0328 -0.2335 -1.4351 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7551 -1.3578 -3.0181 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2019 -0.7024 -2.4592 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3145 1.6527 -2.9947 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6536 0.7086 -3.6902 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1750 1.4866 -5.4461 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9853 -0.2964 -5.3028 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1345 1.7060 -3.9845 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9309 -0.0570 -3.9606 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7434 1.6260 -6.5314 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5388 -0.1148 -6.3099 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0004 1.9504 -4.6380 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2615 0.1863 -4.7151 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7366 2.3315 -6.8564 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9520 1.4636 -5.9367 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2040 0.0950 -8.0664 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8866 0.6575 -8.2045 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0757 -1.4533 -6.1636 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6897 -0.7914 -6.4882 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9639 -2.1589 -8.6654 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6011 -1.4821 -8.8320 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5900 -3.0360 -7.3458 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6989 -3.9017 -8.6229 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7266 -3.5840 -5.7242 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4923 -4.9944 -6.4925 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1280 -3.5841 -7.3186 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5472 -5.0831 -8.1067 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3424 -4.7656 -5.2237 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0523 -7.4580 -5.5629 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4304 -6.5198 -5.1374 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0676 -6.9114 -6.8596 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5318 -6.4599 -7.5014 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9793 -6.4566 -5.7231 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2839 -5.0054 -6.7130 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7788 2.7673 8.6364 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9732 4.5737 8.6444 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7906 4.7944 6.9320 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8437 3.0198 6.7845 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7370 4.4987 9.3647 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9203 2.7895 8.9536 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9895 3.8016 8.4263 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2050 5.1861 7.4987 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7211 2.2604 6.7070 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2716 3.8185 5.9570 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1377 2.7066 6.1309 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5905 4.2117 5.2407 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5962 1.3335 5.0200 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6753 2.1216 3.8036 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7779 2.7796 4.6211 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3151 2.1201 3.0039 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2124 4.9024 3.9190 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2280 4.1288 2.2751 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8771 3.8492 2.2341 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6064 4.5971 3.8359 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5807 5.7316 1.1704 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8962 6.6879 2.7130 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7806 5.5095 1.7919 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5142 6.5707 3.2032 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 8.0335 1.4938 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3242 8.3953 1.7791 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9568 7.2548 -0.3288 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2539 8.5380 -0.5215 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0654 6.9108 -0.6508 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9527 5.5371 -0.4030 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6083 7.5136 -2.7151 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2973 6.0142 -2.3407 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6863 6.0695 -2.7513 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6316 4.6150 -2.4424 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5473 4.9706 -4.6984 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1079 3.9988 -4.0050 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3783 5.0700 -5.4637 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2211 3.6939 -5.5053 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2237 6.5151 -6.0890 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2529 7.4822 -4.5911 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6644 7.1543 -5.4556 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 2 0 17 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 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 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 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 65 66 1 0 66 67 1 0 66 68 1 0 1 69 1 0 1 70 1 0 1 71 1 0 2 72 1 0 2 73 1 0 3 74 1 0 3 75 1 0 4 76 1 0 4 77 1 0 5 78 1 0 5 79 1 0 6 80 1 0 6 81 1 0 7 82 1 0 7 83 1 0 8 84 1 0 8 85 1 0 9 86 1 0 9 87 1 0 10 88 1 0 10 89 1 0 11 90 1 0 11 91 1 0 12 92 1 0 12 93 1 0 13 94 1 0 13 95 1 0 14 96 1 0 14 97 1 0 15 98 1 0 15 99 1 0 16100 1 0 16101 1 0 20102 1 0 20103 1 0 21104 1 6 22105 1 0 22106 1 0 26107 1 0 26108 1 0 27109 1 0 27110 1 0 28111 1 0 28112 1 0 29113 1 0 29114 1 0 30115 1 0 30116 1 0 31117 1 0 31118 1 0 32119 1 0 32120 1 0 33121 1 0 33122 1 0 34123 1 0 34124 1 0 35125 1 0 35126 1 0 36127 1 0 36128 1 0 37129 1 0 37130 1 0 38131 1 0 38132 1 0 39133 1 0 39134 1 0 40135 1 0 40136 1 0 41137 1 0 41138 1 0 42139 1 0 42140 1 0 43141 1 0 44142 1 0 44143 1 0 44144 1 0 45145 1 0 45146 1 0 45147 1 0 49148 1 0 49149 1 0 50150 1 0 50151 1 0 51152 1 0 51153 1 0 52154 1 0 52155 1 0 53156 1 0 53157 1 0 54158 1 0 54159 1 0 55160 1 0 55161 1 0 56162 1 0 56163 1 0 57164 1 0 57165 1 0 58166 1 0 58167 1 0 59168 1 0 59169 1 0 60170 1 0 60171 1 0 61172 1 0 61173 1 0 62174 1 0 62175 1 0 63176 1 0 63177 1 0 64178 1 0 64179 1 0 65180 1 0 65181 1 0 66182 1 0 67183 1 0 67184 1 0 67185 1 0 68186 1 0 68187 1 0 68188 1 0 M END