HMDB0067600 RDKit 3D TG(i-21:0/i-18:0/i-18:0) 182181 0 0 0 0 0 0 0 0999 V2000 -1.1260 -7.4088 -1.4493 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3308 -7.2255 -1.7341 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1504 -8.4359 -1.4195 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9326 -6.0429 -0.9531 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3851 -5.9824 -1.3276 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0940 -4.8745 -0.6061 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0189 -5.0321 0.9199 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9168 -3.9397 1.4771 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0758 -3.8974 2.9254 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9874 -3.5148 3.8456 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5657 -2.0627 3.6826 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6224 -1.6281 4.7202 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2715 -2.2138 4.7367 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5040 -1.7595 3.5108 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9307 -2.1628 3.5591 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3103 -3.5719 3.5419 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0584 -4.3212 2.2532 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8926 -3.7041 1.1255 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6071 -4.5328 -0.0950 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3274 -4.1797 -1.3292 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1628 -2.8370 -1.8879 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2555 -1.8458 -1.1119 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9066 -2.6278 -3.2477 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7821 -1.3084 -3.7292 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3335 -1.3921 -5.2278 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3850 -0.0263 -5.8700 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4991 0.8829 -5.3025 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3856 2.2067 -5.6649 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1312 2.6691 -6.5577 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3899 3.1206 -5.0236 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8497 3.6195 -3.6636 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2158 4.4960 -3.0416 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1498 5.0031 -1.6833 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9821 5.8222 -1.0956 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6493 6.3132 0.3004 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8343 7.0770 0.8279 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6390 7.6129 2.2290 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3731 6.4808 3.1602 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1927 6.8342 4.6014 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9170 5.5078 5.3318 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7394 5.7261 6.7980 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4668 4.4139 7.4741 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7638 3.7092 7.0038 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9203 2.4092 7.7772 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0387 2.6505 9.2538 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2180 1.7070 7.3493 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1122 -2.0105 -5.1992 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6626 -3.1974 -5.6719 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4475 -3.9258 -6.3059 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7929 -3.5973 -5.3908 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4931 -2.3011 -4.9851 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5917 -1.4451 -6.2188 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0602 -0.0747 -5.8599 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2672 -0.1188 -4.9496 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7710 1.2505 -4.6464 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7888 1.3120 -3.4926 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9531 0.9354 -2.2804 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6126 0.9690 -0.9502 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5154 0.5147 0.0551 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3160 1.4092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1920 1.0052 0.9412 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0155 1.9521 0.8000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0970 1.5006 1.7133 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3189 2.3933 1.6086 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3685 1.8381 2.5480 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8061 2.3815 0.1929 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6979 -6.7625 -2.1442 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3998 -8.4597 -1.7350 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3901 -7.2585 -0.3942 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4905 -6.9748 -2.8183 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0135 -8.4716 -2.1415 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5766 -8.3517 -0.3988 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5666 -9.3678 -1.5487 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4564 -5.1387 -1.4362 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7313 -6.1125 0.1152 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4367 -5.8516 -2.4376 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8837 -6.9674 -1.0947 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1499 -4.8862 -0.9317 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6391 -3.8914 -0.9042 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9746 -4.9559 1.2534 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4206 -6.0198 1.1797 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6241 -2.9400 1.0382 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9307 -4.1258 1.0196 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0322 -3.3185 3.1482 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3889 -4.9577 3.2458 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1286 -4.1852 3.7864 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3917 -3.5857 4.8900 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0776 -1.9858 2.6859 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4608 -1.4030 3.6098 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4772 -0.4848 4.5708 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1029 -1.6618 5.7584 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3094 -3.3191 4.8229 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2720 -1.8019 5.6395 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0075 -2.0880 2.5739 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4653 -0.6494 3.5641 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3587 -1.7055 4.5032 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4546 -1.5926 2.7460 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8115 -4.1523 4.3526 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4088 -3.6371 3.7804 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4516 -5.3455 2.3877 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0138 -4.3818 1.9541 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9415 -3.6479 1.4124 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4826 -2.6662 0.9674 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9780 -5.5802 0.1870 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5137 -4.6754 -0.2192 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4448 -4.3364 -1.1572 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1215 -4.8981 -2.1754 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0223 -0.8156 -3.1215 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7237 -0.7502 -3.6522 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1446 -1.9739 -5.7161 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4557 0.3027 -5.8021 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1618 -0.0824 -6.9574 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2805 4.0413 -5.6718 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6060 2.6902 -4.9272 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8131 4.1454 -3.7915 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0516 2.7882 -2.9698 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3310 5.3799 -3.7194 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1812 3.9537 -3.0614 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4116 4.1428 -1.0607 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0415 5.6695 -1.7400 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0961 6.7210 -1.7383 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9511 5.2880 -1.1094 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1939 7.0509 0.2672 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3387 5.4783 0.9243 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0463 7.9225 0.1123 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7707 6.4568 0.8216 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7345 8.2927 2.1752 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4951 8.2266 2.5394 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3813 6.0352 2.8347 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1876 5.7386 3.0817 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3391 7.4839 4.8187 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1382 7.2350 5.0314 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7181 4.7856 5.1799 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0168 5.0465 4.9414 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6883 6.1815 7.1917 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1078 6.4155 6.9623 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3596 4.6199 8.5635 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3097 3.6984 7.3608 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7883 3.4938 5.9323 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6857 4.3101 7.2438 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0715 1.7510 7.5268 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8690 2.0699 9.7349 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1138 2.2603 9.7620 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2173 3.7117 9.4930 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8890 2.3845 6.7996 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8049 1.3784 8.2508 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0091 0.7654 6.8043 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1689 -4.0381 -6.3072 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8519 -4.2819 -4.5309 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5112 -2.5913 -4.6413 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8768 -1.8504 -4.1926 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3159 -1.8802 -6.9590 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5920 -1.4183 -6.7433 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2514 0.5645 -6.7543 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1980 0.3985 -5.2953 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1456 -0.8041 -4.1267 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0760 -0.5948 -5.6041 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2369 1.7543 -5.4944 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8704 1.8645 -4.3646 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6390 0.6578 -3.6781 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1458 2.3440 -3.3519 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4365 -0.0164 -2.4780 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1799 1.7864 -2.2618 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4336 0.2618 -0.8362 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9163 2.0012 -0.6601 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9483 0.4273 1.0514 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2262 -0.4968 -0.3620 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8422 1.3982 -1.0064 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6687 2.4361 0.1813 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8822 -0.0005 0.6641 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5785 1.1223 1.9674 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4159 1.8883 -0.2469 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2681 2.9906 1.0085 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3535 0.4355 1.5453 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7589 1.5679 2.7892 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0307 3.3993 1.9853 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9763 1.4480 3.4892 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1519 2.5798 2.7881 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9124 1.0014 2.0416 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9371 2.3795 0.1548 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4629 3.3011 -0.3097 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4820 1.4815 -0.3659 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 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 1 0 19 20 1 0 20 21 1 0 21 22 2 0 21 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 2 0 28 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 44 46 1 0 25 47 1 0 47 48 1 0 48 49 2 0 48 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 3 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 18102 1 0 18103 1 0 19104 1 0 19105 1 0 20106 1 0 20107 1 0 24108 1 0 24109 1 0 25110 1 6 26111 1 0 26112 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 42137 1 0 42138 1 0 43139 1 0 43140 1 0 44141 1 0 45142 1 0 45143 1 0 45144 1 0 46145 1 0 46146 1 0 46147 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