HMDB0109889 RDKit 3D TG(i-19:0/i-19:0/a-13:0)[rac] 164163 0 0 0 0 0 0 0 0999 V2000 -0.4048 -5.9642 3.2195 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7845 -5.7115 2.6770 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5501 -4.8459 3.7297 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5830 -5.6654 4.9996 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7649 -3.5804 3.8088 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2623 -2.4967 4.6884 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3630 -2.8476 6.1137 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8258 -1.6780 6.9874 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1744 -1.1661 6.5555 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6729 -0.0787 7.4336 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9369 1.1590 7.6359 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6264 2.0918 6.5294 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7345 1.6573 5.4520 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1473 1.2065 4.3723 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3692 1.7531 5.6353 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3664 1.3994 4.7294 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0182 1.6622 5.3309 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1108 3.2019 5.4257 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9635 3.7452 4.1450 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0191 5.0463 3.7850 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2135 5.9140 4.7086 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8673 5.4686 2.3738 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6948 4.3142 1.4171 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8695 3.4136 1.4863 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8460 2.2036 0.6015 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6630 1.3048 0.7830 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8112 0.0693 -0.0970 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3534 -0.8556 0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1977 -2.1363 -0.7071 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0570 -2.1654 -2.1501 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9557 -1.5902 -3.0717 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4664 -1.7654 -4.5204 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4316 -1.2100 -5.5137 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8873 -1.4304 -6.9272 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8250 -0.8904 -7.9604 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0613 0.5894 -7.8238 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7674 1.3698 -7.9593 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1084 1.1494 -9.2868 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0930 2.8485 -7.8458 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9735 1.2480 4.4046 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9871 0.3573 4.5282 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1377 -0.2244 5.6220 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9285 0.0475 3.4080 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4681 -1.1194 2.5686 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4614 -1.3446 1.4474 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0236 -2.5251 0.6130 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9192 -2.8933 -0.4902 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2052 -1.9932 -1.6086 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0528 -1.5918 -2.5122 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5715 -0.8080 -3.6843 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1853 0.4733 -3.5432 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4056 1.7272 -3.2493 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4857 2.0245 -4.4497 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7840 3.3067 -4.4196 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7940 3.6696 -3.4083 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5302 2.8504 -3.3523 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4146 3.3985 -2.2933 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6783 2.5793 -2.2583 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4161 2.5795 -3.5617 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6047 3.0407 -1.1458 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4215 -5.9383 4.3239 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0394 -6.9682 2.8764 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3186 -5.2110 2.8275 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7008 -5.1079 1.7685 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3008 -6.6673 2.5412 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5476 -4.6469 3.3362 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5986 -5.7219 5.4287 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3486 -6.7497 4.7195 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7956 -5.3997 5.7089 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7138 -3.8800 4.0909 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7069 -3.1375 2.7664 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2924 -2.1937 4.3078 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6379 -1.5560 4.5770 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1728 -3.6244 6.2364 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4615 -3.2373 6.5967 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8853 -2.0752 8.0196 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0924 -0.8686 6.8533 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2139 -0.8697 5.4926 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9305 -2.0202 6.6858 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7977 -0.5743 8.4636 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7381 0.2175 7.1310 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3963 1.7994 8.4664 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9098 0.9391 8.1222 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1436 3.0445 6.9428 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5900 2.5313 6.0882 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4223 0.3873 4.3121 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4381 2.1294 3.8853 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1129 1.1939 6.3210 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1036 3.4905 5.8203 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3145 3.6102 6.0748 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7752 6.0533 2.0334 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0338 6.2065 2.2915 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6892 4.7892 0.3868 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2802 3.8092 1.5507 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7426 4.0435 1.0717 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2298 3.1167 2.4649 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7431 1.5844 0.9242 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0538 2.4803 -0.4304 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5748 1.0242 1.8497 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2760 1.8263 0.5133 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7409 -0.4793 0.0963 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9411 0.4609 -1.1499 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3238 -0.3650 -0.2311 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4519 -1.0979 1.1114 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6659 -2.6835 -0.2045 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0680 -2.8245 -0.4812 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1771 -3.2595 -2.4479 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0505 -1.7371 -2.4446 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9267 -2.1687 -3.0433 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2271 -0.5526 -2.9112 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5621 -1.4135 -4.6516 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4619 -2.8843 -4.6659 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3951 -1.7621 -5.4690 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6539 -0.1465 -5.3412 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1265 -1.0359 -7.0391 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8189 -2.5335 -7.0931 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8222 -1.3855 -7.8519 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4778 -1.0862 -8.9908 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7081 0.8966 -8.6602 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5680 0.8213 -6.8890 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0354 1.1037 -7.1630 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4053 0.1715 -9.3641 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8730 1.2995 -10.0852 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6438 1.9769 -9.4361 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1633 3.4373 -7.6140 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4610 3.2513 -8.8184 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8707 3.0528 -7.1015 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0842 0.9417 2.7912 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9390 -0.2151 3.8140 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5308 -2.0255 3.2480 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4296 -1.0669 2.2568 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4278 -1.5857 1.9483 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5949 -0.4546 0.8199 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9474 -2.4716 0.3374 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0454 -3.3990 1.3485 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8901 -3.2459 -0.0178 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5256 -3.8718 -0.9381 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0235 -2.4187 -2.2366 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6798 -1.0575 -1.1745 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6141 -2.5299 -2.9057 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2939 -1.0646 -1.9455 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7381 -0.7969 -4.4525 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3215 -1.5119 -4.1820 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7358 0.7175 -4.5141 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0562 0.4840 -2.8029 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1343 2.5622 -3.2387 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8723 1.7395 -2.3015 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2018 2.0507 -5.3263 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8393 1.1401 -4.6539 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3307 3.5581 -5.4407 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6015 4.1168 -4.3568 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4344 4.7204 -3.6639 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2071 3.7958 -2.3762 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7810 1.8214 -3.0772 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0135 2.8196 -4.3320 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0342 3.3453 -1.3022 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7253 4.4409 -2.5418 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3960 1.5460 -1.9897 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4189 2.1013 -3.3712 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6917 3.6259 -3.8817 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9218 2.0236 -4.3702 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3103 3.8243 -1.4573 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1808 2.1650 -0.7778 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9936 3.3832 -0.2714 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 3 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 1 0 20 21 2 0 20 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 37 39 1 0 17 40 1 0 40 41 1 0 41 42 2 0 41 43 1 0 43 44 1 0 44 45 1 0 45 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 58 60 1 0 1 61 1 0 1 62 1 0 1 63 1 0 2 64 1 0 2 65 1 0 3 66 1 0 4 67 1 0 4 68 1 0 4 69 1 0 5 70 1 0 5 71 1 0 6 72 1 0 6 73 1 0 7 74 1 0 7 75 1 0 8 76 1 0 8 77 1 0 9 78 1 0 9 79 1 0 10 80 1 0 10 81 1 0 11 82 1 0 11 83 1 0 12 84 1 0 12 85 1 0 16 86 1 0 16 87 1 0 17 88 1 1 18 89 1 0 18 90 1 0 22 91 1 0 22 92 1 0 23 93 1 0 23 94 1 0 24 95 1 0 24 96 1 0 25 97 1 0 25 98 1 0 26 99 1 0 26100 1 0 27101 1 0 27102 1 0 28103 1 0 28104 1 0 29105 1 0 29106 1 0 30107 1 0 30108 1 0 31109 1 0 31110 1 0 32111 1 0 32112 1 0 33113 1 0 33114 1 0 34115 1 0 34116 1 0 35117 1 0 35118 1 0 36119 1 0 36120 1 0 37121 1 0 38122 1 0 38123 1 0 38124 1 0 39125 1 0 39126 1 0 39127 1 0 43128 1 0 43129 1 0 44130 1 0 44131 1 0 45132 1 0 45133 1 0 46134 1 0 46135 1 0 47136 1 0 47137 1 0 48138 1 0 48139 1 0 49140 1 0 49141 1 0 50142 1 0 50143 1 0 51144 1 0 51145 1 0 52146 1 0 52147 1 0 53148 1 0 53149 1 0 54150 1 0 54151 1 0 55152 1 0 55153 1 0 56154 1 0 56155 1 0 57156 1 0 57157 1 0 58158 1 0 59159 1 0 59160 1 0 59161 1 0 60162 1 0 60163 1 0 60164 1 0 M END