HMDB0116879 RDKit 3D CL(8:0/8:0/11:0/17:0) 174173 0 0 0 0 0 0 0 0999 V2000 -0.9853 -7.1377 0.1057 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3375 -5.9399 0.9699 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1156 -5.3868 1.6427 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4410 -4.1981 2.5175 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7994 -3.6523 3.1858 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4798 -2.4613 4.0663 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4885 -2.8073 5.1520 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8530 -1.6698 6.0694 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5066 -0.5272 5.2632 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9102 0.5905 6.1576 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5978 1.7416 5.5581 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9872 2.6475 4.5954 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4196 2.1498 3.3231 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9858 3.3451 2.4264 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3806 2.6959 1.2045 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0400 3.7216 0.1587 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1721 4.4663 -0.3180 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5618 5.4337 0.3825 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8294 4.0971 -1.4714 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9782 4.7948 -1.8835 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.1637 3.8333 -1.9722 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3935 3.2123 -0.7070 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3539 2.2603 -0.5396 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0651 1.9037 -1.5064 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5878 1.6147 0.7844 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5655 0.4857 0.6886 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7674 -0.1238 2.0656 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7349 -1.2838 2.0067 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9947 -1.9252 3.3342 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7227 -2.4389 3.9229 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9663 -3.1203 5.2750 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6166 -3.5803 5.7726 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7257 -4.2866 7.1084 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6087 -5.5056 6.9838 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7666 5.2735 -3.3134 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6703 6.0947 -3.4568 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4639 6.6053 -5.0568 P 0 0 0 0 0 5 0 0 0 0 0 0 -2.3449 7.8521 -5.2005 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0975 7.0884 -5.4069 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0306 5.3747 -6.0516 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1133 4.3416 -6.2226 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7578 3.3060 -7.1234 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0770 3.8016 -8.3655 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8629 2.1085 -7.2798 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5312 1.5928 -6.0193 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4228 0.2397 -6.2170 P 0 0 0 0 0 5 0 0 0 0 0 0 0.7096 -0.0029 -7.6819 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4339 -1.0886 -5.5638 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8562 0.3992 -5.3883 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7107 0.7974 -4.0785 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1020 0.8851 -3.4261 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9536 1.2490 -1.9739 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2090 1.2649 -1.3084 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2489 1.5925 0.0282 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1364 1.8760 0.5971 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4280 1.6561 0.8880 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7115 1.2330 0.2627 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1206 2.0494 -0.9406 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2956 3.5014 -0.5660 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7112 4.2546 -1.8273 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9122 5.7177 -1.5803 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3187 6.3457 -2.9012 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7188 -0.4017 -3.4797 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9019 -0.6183 -4.1392 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4254 0.3993 -4.7083 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6329 -1.8816 -4.2634 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0260 -3.0496 -3.5608 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8940 -2.8491 -2.0789 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2839 -4.0576 -1.4209 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1218 -3.8896 0.0626 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4234 -3.6468 0.7720 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0979 -3.4935 2.2581 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6943 -6.8244 -0.9158 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1213 -7.6979 0.5233 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8248 -7.8727 0.0537 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1140 -6.2653 1.6903 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8328 -5.1767 0.3169 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6278 -5.1402 0.8560 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3046 -6.2305 2.2669 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1100 -4.5997 3.3345 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0277 -3.4464 1.9846 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4725 -3.2932 2.3814 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3168 -4.4468 3.7311 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4585 -2.1898 4.5622 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2018 -1.5772 3.4610 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0982 -3.6815 5.6835 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4494 -3.1384 4.6961 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6556 -2.0405 6.7323 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0310 -1.2961 6.6788 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7258 -0.1919 4.5648 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3296 -0.9235 4.6473 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0568 0.8996 6.8428 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6345 0.1285 6.9068 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5875 1.3355 5.1165 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0454 2.4179 6.3820 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8043 3.3949 4.2906 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2649 3.3391 5.1287 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0960 1.5526 2.7019 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4486 1.6014 3.4179 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2601 3.9770 2.9711 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8487 3.9405 2.1306 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5400 2.1808 1.5297 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0506 1.9782 0.7314 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7103 4.4373 0.6644 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5799 3.2089 -0.6287 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2115 5.5796 -1.1802 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9958 3.0206 -2.7017 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0468 4.4324 -2.2167 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6265 1.2078 1.1341 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9746 2.3795 1.4940 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5046 0.7895 0.2264 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0696 -0.3175 0.0682 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2418 0.6504 2.6993 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8150 -0.3981 2.5345 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3466 -2.0705 1.3222 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7130 -0.9852 1.5825 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4591 -1.1273 3.9908 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7630 -2.7167 3.2892 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2539 -3.1659 3.2582 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0718 -1.5741 4.1708 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4742 -2.4599 5.9847 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5684 -4.0437 5.1066 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9193 -2.7281 5.8083 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1961 -4.3212 5.0613 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0642 -3.6110 7.9254 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7113 -4.6397 7.3761 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5582 -5.4216 7.5324 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8099 -5.7535 5.9126 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0965 -6.4214 7.3998 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6614 5.8829 -3.5803 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7282 4.4468 -4.0234 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7450 6.3460 -5.2943 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7732 3.9272 -5.2769 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2088 4.7295 -6.7649 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7469 2.9837 -6.6610 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4920 4.5472 -8.6514 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3388 1.3311 -7.8950 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1095 2.4314 -7.7324 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1851 -1.8577 -5.6503 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2909 1.8373 -4.0901 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0608 0.0973 -3.5372 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6598 1.6618 -3.9416 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2592 0.5602 -1.4300 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5069 2.2652 -1.8498 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2320 0.9918 1.7661 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5501 2.6923 1.2620 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7671 0.1435 0.0580 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5150 1.4065 1.0325 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3975 1.9192 -1.7654 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1526 1.6892 -1.2093 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3867 3.9530 -0.1251 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1026 3.6603 0.1596 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6654 3.8149 -2.1682 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8931 4.0845 -2.5811 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7242 5.8537 -0.8375 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9536 6.1501 -1.2702 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1367 7.0577 -2.7387 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6980 5.5764 -3.6124 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4560 6.8671 -3.3834 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6343 -2.1495 -5.3621 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6840 -1.7278 -3.9567 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0788 -3.3947 -4.0163 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7447 -3.9078 -3.7136 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8869 -2.6731 -1.6233 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2267 -1.9994 -1.8679 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2686 -4.2796 -1.8295 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8891 -4.9838 -1.5896 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4041 -3.0918 0.3187 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6804 -4.8391 0.4386 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8438 -2.6906 0.4032 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0964 -4.4908 0.5731 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1308 -3.9976 2.4717 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8662 -3.9621 2.8811 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0498 -2.4128 2.4815 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 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 20 35 1 0 35 36 1 0 36 37 1 0 37 38 2 0 37 39 1 0 37 40 1 0 40 41 1 0 41 42 1 0 42 43 1 0 42 44 1 0 44 45 1 0 45 46 1 0 46 47 2 0 46 48 1 0 46 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 2 0 54 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 51 63 1 0 63 64 1 0 64 65 2 0 64 66 1 0 66 67 1 0 67 68 1 0 68 69 1 0 69 70 1 0 70 71 1 0 71 72 1 0 1 73 1 0 1 74 1 0 1 75 1 0 2 76 1 0 2 77 1 0 3 78 1 0 3 79 1 0 4 80 1 0 4 81 1 0 5 82 1 0 5 83 1 0 6 84 1 0 6 85 1 0 7 86 1 0 7 87 1 0 8 88 1 0 8 89 1 0 9 90 1 0 9 91 1 0 10 92 1 0 10 93 1 0 11 94 1 0 11 95 1 0 12 96 1 0 12 97 1 0 13 98 1 0 13 99 1 0 14100 1 0 14101 1 0 15102 1 0 15103 1 0 16104 1 0 16105 1 0 20106 1 1 21107 1 0 21108 1 0 25109 1 0 25110 1 0 26111 1 0 26112 1 0 27113 1 0 27114 1 0 28115 1 0 28116 1 0 29117 1 0 29118 1 0 30119 1 0 30120 1 0 31121 1 0 31122 1 0 32123 1 0 32124 1 0 33125 1 0 33126 1 0 34127 1 0 34128 1 0 34129 1 0 35130 1 0 35131 1 0 39132 1 0 41133 1 0 41134 1 0 42135 1 1 43136 1 0 44137 1 0 44138 1 0 48139 1 0 50140 1 0 50141 1 0 51142 1 6 52143 1 0 52144 1 0 56145 1 0 56146 1 0 57147 1 0 57148 1 0 58149 1 0 58150 1 0 59151 1 0 59152 1 0 60153 1 0 60154 1 0 61155 1 0 61156 1 0 62157 1 0 62158 1 0 62159 1 0 66160 1 0 66161 1 0 67162 1 0 67163 1 0 68164 1 0 68165 1 0 69166 1 0 69167 1 0 70168 1 0 70169 1 0 71170 1 0 71171 1 0 72172 1 0 72173 1 0 72174 1 0 M END