HMDB0062822 RDKit 3D TG(i-20:0/19:0/i-14:0) 170169 0 0 0 0 0 0 0 0999 V2000 -5.6846 -7.2433 1.3858 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3958 -6.1075 2.3646 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4986 -5.0920 2.3487 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3228 -3.9352 3.2514 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2080 -4.2484 4.7251 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0440 -2.9482 5.5115 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8104 -2.2119 5.1073 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5293 -2.9771 5.4106 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4053 -2.1415 4.9046 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0222 -2.7263 5.2134 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0503 -1.7489 4.5416 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3761 -2.0321 4.7882 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8664 -3.4005 4.3691 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3084 -3.5816 4.6890 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2960 -2.7213 4.0022 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3854 -2.9609 2.5028 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4446 -2.1271 1.8623 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2671 -0.6604 1.8100 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1347 -0.2525 0.9072 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2716 -1.0197 0.4656 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1186 1.0934 0.5628 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1367 1.6397 -0.3525 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4456 2.7724 0.2651 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3944 3.3058 -0.4869 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6390 4.3753 -0.0442 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9225 4.8628 1.0798 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4823 4.9232 -0.8953 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2036 6.0148 -0.1907 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3417 6.6367 -0.9303 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4247 5.7359 -1.3831 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1202 4.9296 -0.3359 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7984 5.7660 0.6749 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4383 5.0759 1.8344 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5447 4.4945 2.8755 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4938 3.5540 2.4512 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6780 3.0082 3.6369 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5756 2.1952 3.0527 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0691 1.0552 2.2510 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8901 0.2852 1.6177 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4985 -0.8697 0.8780 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4607 -1.7447 0.2176 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0926 -2.9090 -0.5072 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0367 -3.7296 -1.1037 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4517 -4.9399 -1.8603 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9230 -2.8564 -1.9342 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0075 1.9770 -1.5402 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4884 2.5632 -2.6224 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0776 3.8262 -2.9381 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1789 4.7286 -2.1069 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5154 4.0069 -4.3266 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2470 3.1710 -4.3614 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5217 3.2816 -5.6945 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7177 2.4372 -5.6166 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4718 0.9740 -5.4462 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2530 0.4453 -6.6700 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5004 -1.0251 -6.5935 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3946 -1.4897 -5.4966 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7833 -0.9128 -5.7146 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7149 -1.3490 -4.6441 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1142 -0.8641 -4.8093 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1498 0.6435 -4.8185 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7187 -1.3312 -6.1259 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8078 -7.9126 1.4095 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5927 -7.7892 1.6553 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7926 -6.8598 0.3400 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3636 -6.5797 3.3789 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4122 -5.6787 2.1480 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5878 -4.7213 1.2942 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4842 -5.6209 2.5190 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4260 -3.3587 2.9039 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1808 -3.2233 3.1053 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3787 -4.9058 4.9731 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1490 -4.7153 5.0666 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0002 -3.1941 6.5823 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9253 -2.3255 5.2796 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8335 -1.8024 4.0950 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7566 -1.3073 5.7917 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4408 -3.0283 6.5169 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5557 -3.9965 5.0133 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5645 -1.9569 3.8392 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4713 -1.1289 5.3956 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8446 -2.7300 6.2881 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9264 -3.7299 4.7436 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3461 -0.7220 4.7964 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2475 -1.9213 3.4487 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9758 -1.2826 4.2287 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6112 -1.8302 5.8611 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6670 -3.6134 3.3205 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2981 -4.1343 4.9838 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3975 -3.4786 5.8122 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5272 -4.6831 4.5236 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1355 -1.6723 4.2438 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3078 -2.9843 4.4172 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6149 -4.0241 2.3004 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4011 -2.6573 2.0954 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3838 -2.3252 2.4440 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7005 -2.5563 0.8413 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2091 -0.2359 1.3518 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0933 -0.2700 2.8233 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4240 0.8230 -0.6381 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0353 2.4232 1.2589 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1617 3.6128 0.4819 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1094 4.0370 -1.1274 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0147 5.2415 -1.8491 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4372 6.8583 -0.0851 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4115 5.7266 0.8389 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7903 7.4183 -0.2738 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9574 7.1787 -1.8193 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1322 5.0856 -2.2571 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2255 6.4067 -1.8217 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0361 4.4933 -0.9566 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6271 4.0139 -0.0685 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5719 6.3847 0.1225 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1302 6.5552 1.1140 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1990 5.7568 2.2932 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0686 4.2461 1.3674 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0696 5.3760 3.3986 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2232 3.9980 3.6347 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7387 4.0958 1.8218 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9424 2.7645 1.8447 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3753 3.8723 4.2220 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3395 2.3317 4.2151 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9095 1.7540 3.8550 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9223 2.8952 2.4845 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5550 0.3260 2.9393 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7271 1.2643 1.4129 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0989 0.0672 2.3156 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4244 0.9363 0.8244 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1167 -0.4304 0.0359 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1221 -1.4509 1.5669 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1803 -2.1549 1.0194 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1907 -1.1875 -0.4710 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6838 -2.4744 -1.3503 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7280 -3.5206 0.1671 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6403 -4.1091 -0.2364 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8590 -4.6612 -2.8413 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3696 -5.6813 -1.9998 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2503 -5.4742 -1.3014 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4775 -3.4009 -2.7185 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2701 -2.0358 -2.3482 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6754 -2.2977 -1.3119 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6088 1.0286 -1.7933 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8480 2.6124 -1.0664 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3122 5.0726 -4.4927 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2413 3.6545 -5.0777 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5815 3.5032 -3.5422 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5110 2.1158 -4.2145 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2400 2.9559 -6.4722 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2661 4.3614 -5.8231 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4002 2.7800 -4.8000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3463 2.5850 -6.5473 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0593 0.7873 -4.5172 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4937 0.4937 -5.4190 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1732 1.0065 -6.8744 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4174 0.6137 -7.5376 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0090 -1.3086 -7.5647 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4566 -1.6034 -6.6168 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4968 -2.5859 -5.5926 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0269 -1.2855 -4.4859 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7070 0.1642 -5.8313 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1336 -1.3080 -6.7164 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3001 -1.0111 -3.6546 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7501 -2.4690 -4.5963 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7737 -1.1873 -3.9728 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6499 1.0480 -5.7442 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1166 1.0229 -4.7342 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7170 1.0550 -3.9484 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4486 -2.3711 -6.3484 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8185 -1.2357 -6.0125 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4014 -0.5894 -6.8820 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 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 2 0 25 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 22 46 1 0 46 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 60 62 1 0 1 63 1 0 1 64 1 0 1 65 1 0 2 66 1 0 2 67 1 0 3 68 1 0 3 69 1 0 4 70 1 0 4 71 1 0 5 72 1 0 5 73 1 0 6 74 1 0 6 75 1 0 7 76 1 0 7 77 1 0 8 78 1 0 8 79 1 0 9 80 1 0 9 81 1 0 10 82 1 0 10 83 1 0 11 84 1 0 11 85 1 0 12 86 1 0 12 87 1 0 13 88 1 0 13 89 1 0 14 90 1 0 14 91 1 0 15 92 1 0 15 93 1 0 16 94 1 0 16 95 1 0 17 96 1 0 17 97 1 0 18 98 1 0 18 99 1 0 22100 1 6 23101 1 0 23102 1 0 27103 1 0 27104 1 0 28105 1 0 28106 1 0 29107 1 0 29108 1 0 30109 1 0 30110 1 0 31111 1 0 31112 1 0 32113 1 0 32114 1 0 33115 1 0 33116 1 0 34117 1 0 34118 1 0 35119 1 0 35120 1 0 36121 1 0 36122 1 0 37123 1 0 37124 1 0 38125 1 0 38126 1 0 39127 1 0 39128 1 0 40129 1 0 40130 1 0 41131 1 0 41132 1 0 42133 1 0 42134 1 0 43135 1 0 44136 1 0 44137 1 0 44138 1 0 45139 1 0 45140 1 0 45141 1 0 46142 1 0 46143 1 0 50144 1 0 50145 1 0 51146 1 0 51147 1 0 52148 1 0 52149 1 0 53150 1 0 53151 1 0 54152 1 0 54153 1 0 55154 1 0 55155 1 0 56156 1 0 56157 1 0 57158 1 0 57159 1 0 58160 1 0 58161 1 0 59162 1 0 59163 1 0 60164 1 0 61165 1 0 61166 1 0 61167 1 0 62168 1 0 62169 1 0 62170 1 0 M END