HMDB0068760 RDKit 3D TG(i-22:0/13:0/i-17:0) 167166 0 0 0 0 0 0 0 0999 V2000 -5.9933 -8.1471 -3.8392 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1648 -6.6669 -4.0496 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9510 -6.0346 -4.7062 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7670 -6.2558 -3.7861 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5014 -5.6623 -4.3528 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3884 -5.9332 -3.3312 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0866 -5.3701 -3.7954 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9676 -5.6433 -2.7186 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2948 -5.0795 -3.1335 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3856 -5.2769 -2.1000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6804 -4.6833 -2.5424 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7654 -4.8383 -1.5249 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0027 -4.1662 -2.0921 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8803 -4.9015 -2.5689 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1041 -2.8222 -2.0638 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2107 -2.1136 -2.5780 C 0 0 1 0 0 0 0 0 0 0 0 0 7.8517 -1.4765 -3.8689 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7881 -0.5814 -3.8478 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2697 0.0435 -4.9705 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7794 -0.2384 -6.0829 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1610 1.0030 -4.8098 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8828 0.3286 -4.2890 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8910 1.4293 -4.1290 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5558 1.0957 -3.5925 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6011 0.4372 -2.2281 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3864 1.3007 -1.2697 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4801 0.7755 0.1102 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1486 0.7434 0.8541 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3715 0.1372 2.2330 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1842 0.1614 3.1227 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9853 -0.5303 2.5089 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1732 -0.5452 3.4598 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5771 0.8401 3.8787 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7247 0.8168 4.8646 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0754 2.2097 5.3102 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1665 2.1719 6.3194 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4581 1.5816 5.8901 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1509 2.2641 4.7607 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4536 1.4915 4.5151 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2407 2.1014 3.4016 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2738 1.4549 5.8019 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9957 -1.4004 -1.5586 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3702 -0.4787 -0.7394 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8375 0.7352 -0.9248 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8979 1.2656 -2.0506 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1381 1.5238 0.1614 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3937 2.6626 -0.4602 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5946 3.4090 0.5952 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8080 4.4913 -0.0669 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8796 5.2646 0.8376 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9092 4.2927 1.4334 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8518 4.8594 2.3082 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9033 5.8198 1.6134 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1926 5.1265 0.4644 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7628 6.0735 -0.1869 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4899 5.4490 -1.3521 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2862 4.2401 -1.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3709 4.4522 0.0031 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0444 3.0983 0.2087 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1625 3.1878 1.2046 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5220 2.4936 -1.0805 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2229 -8.5743 -4.5422 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6283 -8.3778 -2.8175 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9731 -8.6857 -3.9555 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0567 -6.5114 -4.6874 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3631 -6.2203 -3.0355 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8180 -6.5209 -5.6868 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1168 -4.9399 -4.7745 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0111 -5.8387 -2.7930 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6928 -7.3585 -3.6415 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2582 -6.0248 -5.3509 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6473 -4.5427 -4.3073 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6943 -5.4188 -2.4014 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3563 -7.0366 -3.1800 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2007 -5.8792 -4.7390 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1868 -4.2876 -3.9652 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6009 -5.2079 -1.7660 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0851 -6.7258 -2.5482 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6118 -5.5115 -4.1087 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1636 -3.9788 -3.2544 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5286 -6.3516 -1.8571 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0379 -4.7876 -1.1414 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0108 -5.2261 -3.4594 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5161 -3.6275 -2.8363 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9576 -5.9217 -1.4073 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5311 -4.4354 -0.5362 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9207 -2.9809 -2.9114 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7862 -1.0114 -4.2989 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6494 -2.3175 -4.6040 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9501 1.4333 -5.8332 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4394 1.8740 -4.1881 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1181 -0.2238 -3.3770 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5977 -0.4160 -5.0550 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7187 1.8358 -5.1752 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3349 2.3040 -3.5955 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9898 0.4424 -4.3051 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9810 2.0343 -3.4791 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5590 0.3934 -1.8568 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0243 -0.5886 -2.2606 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3688 1.5065 -1.7381 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8320 2.2835 -1.2480 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2326 1.3425 0.6691 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8087 -0.3049 0.0331 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3852 0.1891 0.2751 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8881 1.8111 1.0204 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2726 0.6160 2.6857 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6406 -0.9414 2.0281 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0184 1.2392 3.3424 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4720 -0.3699 4.0727 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2196 -0.0824 1.5358 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7175 -1.5899 2.3312 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9486 -1.2002 4.3184 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0203 -0.9989 2.9107 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7593 1.5234 3.0571 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7094 1.2697 4.4617 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6113 0.2885 4.4512 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3868 0.2513 5.7529 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3588 2.8920 4.5005 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1598 2.6265 5.8159 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3668 3.1917 6.7594 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8357 1.5814 7.2295 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2754 0.5266 5.5965 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1829 1.5388 6.7539 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4588 3.2989 5.0071 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6032 2.2111 3.8047 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2586 0.4294 4.2526 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9321 1.7657 2.3935 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1285 3.2085 3.4920 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3357 1.9085 3.4974 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3340 1.5403 5.5033 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0443 2.2982 6.4671 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1523 0.4931 6.3298 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3973 -2.2035 -0.8524 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8904 -0.9554 -2.0883 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8978 1.8786 0.8584 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4498 0.8518 0.7094 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1202 3.3282 -0.9659 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6958 2.2881 -1.2520 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0636 2.7105 1.2233 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3819 3.8886 1.2564 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5526 5.2068 -0.4964 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1794 4.0392 -0.8650 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3894 6.0290 0.2375 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5270 5.7286 1.6301 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4837 3.6279 0.6315 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4929 3.5760 2.0743 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3622 5.4542 3.1069 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3326 4.0453 2.8172 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4447 6.7215 1.3244 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1279 6.0940 2.3545 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9936 4.8829 -0.2921 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2496 4.1923 0.8070 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2024 6.9491 -0.5588 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4761 6.4493 0.5784 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2306 6.2195 -1.7236 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7784 5.2716 -2.1759 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7112 3.8275 -1.9353 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6063 3.4480 -0.6128 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9109 4.7136 0.9660 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1099 5.2165 -0.2733 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2755 2.4175 0.6227 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9152 3.9608 0.9704 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6922 2.2171 1.2714 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7422 3.4353 2.1943 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7404 1.8440 -1.5559 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7741 3.2865 -1.8070 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4104 1.8251 -0.9375 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 2 0 13 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 2 0 19 21 1 0 21 22 1 0 22 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 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 39 41 1 0 16 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 59 61 1 0 1 62 1 0 1 63 1 0 1 64 1 0 2 65 1 0 2 66 1 0 3 67 1 0 3 68 1 0 4 69 1 0 4 70 1 0 5 71 1 0 5 72 1 0 6 73 1 0 6 74 1 0 7 75 1 0 7 76 1 0 8 77 1 0 8 78 1 0 9 79 1 0 9 80 1 0 10 81 1 0 10 82 1 0 11 83 1 0 11 84 1 0 12 85 1 0 12 86 1 0 16 87 1 6 17 88 1 0 17 89 1 0 21 90 1 0 21 91 1 0 22 92 1 0 22 93 1 0 23 94 1 0 23 95 1 0 24 96 1 0 24 97 1 0 25 98 1 0 25 99 1 0 26100 1 0 26101 1 0 27102 1 0 27103 1 0 28104 1 0 28105 1 0 29106 1 0 29107 1 0 30108 1 0 30109 1 0 31110 1 0 31111 1 0 32112 1 0 32113 1 0 33114 1 0 33115 1 0 34116 1 0 34117 1 0 35118 1 0 35119 1 0 36120 1 0 36121 1 0 37122 1 0 37123 1 0 38124 1 0 38125 1 0 39126 1 0 40127 1 0 40128 1 0 40129 1 0 41130 1 0 41131 1 0 41132 1 0 42133 1 0 42134 1 0 46135 1 0 46136 1 0 47137 1 0 47138 1 0 48139 1 0 48140 1 0 49141 1 0 49142 1 0 50143 1 0 50144 1 0 51145 1 0 51146 1 0 52147 1 0 52148 1 0 53149 1 0 53150 1 0 54151 1 0 54152 1 0 55153 1 0 55154 1 0 56155 1 0 56156 1 0 57157 1 0 57158 1 0 58159 1 0 58160 1 0 59161 1 0 60162 1 0 60163 1 0 60164 1 0 61165 1 0 61166 1 0 61167 1 0 M END