HMDB0096522 RDKit 3D TG(12:0/a-25:0/i-15:0)[rac] 167166 0 0 0 0 0 0 0 0999 V2000 -0.1168 2.3333 -12.4664 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6908 2.0811 -11.0865 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0770 3.0278 -10.0666 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6894 2.7457 -8.7082 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1359 3.6625 -7.6465 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3448 3.4264 -7.5128 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9616 4.3507 -6.4812 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4349 4.0727 -6.3441 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7126 2.6878 -5.8574 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2009 2.4035 -5.7354 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4269 1.0104 -5.2268 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9064 0.7609 -3.8606 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5299 1.7162 -3.1588 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8378 -0.5176 -3.3674 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4008 -0.9205 -2.1349 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9774 -0.4713 -1.8528 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0614 -0.5649 -3.0045 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5862 -1.7823 -3.4192 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7556 -2.6116 -2.6601 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4529 -2.1788 -1.5274 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2858 -3.9184 -3.2210 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7763 -4.5058 -2.3344 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9860 -3.6123 -2.2116 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6523 -3.3065 -3.5154 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8577 -2.3973 -3.3848 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4573 -1.0670 -2.7690 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5954 -0.1127 -2.6166 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0900 1.1450 -1.9598 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0232 1.8460 -2.7419 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5178 3.0847 -2.0374 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5655 4.1097 -1.7753 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9931 5.3267 -1.0665 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0342 6.3766 -0.7858 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2768 4.9931 0.2043 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5469 -0.9640 -0.6275 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3049 -0.1935 0.4844 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4448 1.0453 0.4134 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8868 -0.8280 1.7670 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4652 -1.0666 1.9739 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4234 0.1866 2.0356 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8455 -0.2547 2.2314 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8466 0.8271 2.3621 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6384 1.7269 3.5624 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7912 2.7375 3.6582 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0906 1.9539 3.7601 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1360 1.0519 4.9422 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1790 1.7535 6.2686 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1354 0.7434 7.3985 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7998 0.0840 7.4969 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8172 -0.9894 8.5493 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4964 -1.5804 8.8446 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7035 -2.1215 7.6800 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3910 -2.7101 8.2099 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5015 -3.1563 7.1186 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0532 -4.1795 6.1934 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9665 -4.5664 5.1283 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1879 -5.2024 5.7009 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2402 -5.5456 4.6392 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6971 -4.2866 3.9293 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4380 -6.1044 5.3722 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1110 -7.3537 6.1701 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8482 2.0880 -13.2681 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7851 1.7356 -12.6034 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1267 3.4187 -12.5672 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4940 1.0386 -10.7936 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7701 2.2622 -11.1033 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2940 4.0882 -10.3065 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9979 2.8933 -10.1132 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 2.8206 -8.7291 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4222 1.7023 -8.3836 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6660 3.3784 -6.6973 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3981 4.7278 -7.8262 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4827 2.3758 -7.2260 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9013 3.6014 -8.4493 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4898 4.2150 -5.4911 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8240 5.4158 -6.7644 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 4.2851 -7.3101 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8498 4.8380 -5.6398 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3296 1.9587 -6.6021 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2639 2.5562 -4.8604 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7236 3.1707 -5.1126 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6373 2.4565 -6.7517 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9591 0.2748 -5.9234 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5400 0.8211 -5.2907 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0920 -0.4826 -1.3551 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4972 -2.0271 -2.0141 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1007 0.6593 -1.6691 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2381 0.1922 -2.8267 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6016 -0.0966 -3.8946 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1262 -3.8177 -4.2389 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1544 -4.6225 -3.3316 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3834 -4.6968 -1.3062 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0813 -5.4616 -2.7690 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7314 -2.7291 -1.6100 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7548 -4.1602 -1.5733 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9101 -2.8543 -4.2179 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9999 -4.2368 -4.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2123 -2.2031 -4.4215 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6627 -2.8970 -2.8360 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7339 -0.6264 -3.5159 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0081 -1.2114 -1.7735 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4152 -0.5353 -2.0055 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0452 0.1679 -3.6071 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9381 1.8757 -1.7875 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7257 0.8852 -0.9276 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4154 2.1113 -3.7268 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1587 1.1459 -2.9102 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0209 2.8353 -1.0757 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7339 3.5452 -2.6932 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0804 4.4710 -2.6846 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3109 3.6781 -1.0656 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2283 5.8044 -1.7462 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7184 7.3901 -1.1381 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1982 6.4887 0.3067 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9824 6.1599 -1.3123 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7710 4.2553 0.8449 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1954 4.7278 0.0229 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2547 5.9387 0.8124 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4427 -1.7886 1.8305 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2643 -0.2143 2.6404 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0273 -1.7366 1.2313 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3509 -1.6349 2.9469 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0462 0.7874 2.8789 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3641 0.7188 1.0624 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9119 -0.9415 3.1202 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1596 -0.8981 1.3748 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8785 0.4341 2.2781 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7504 1.5048 1.4561 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6195 1.1658 4.4868 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7140 2.3263 3.4679 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8303 3.4179 2.8214 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6616 3.2859 4.5999 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4236 1.4773 2.8533 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8694 2.7611 3.9648 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3715 0.2512 4.8778 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1179 0.4682 4.8971 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3542 2.4821 6.3522 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1256 2.3460 6.3574 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3973 1.3073 8.3339 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9758 0.0312 7.2563 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4682 -0.3474 6.5406 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0849 0.8848 7.8495 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6262 -1.7334 8.3754 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1481 -0.4561 9.4972 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5436 -2.4058 9.6072 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8656 -0.7679 9.3080 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3130 -2.8633 7.1672 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4616 -1.3147 6.9395 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1345 -1.8879 8.7735 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6996 -3.5243 8.9038 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6742 -2.2315 6.4692 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5350 -3.3925 7.4671 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9433 -3.7944 5.6522 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3662 -5.0789 6.7476 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4687 -5.2447 4.4267 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2103 -3.6292 4.5478 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9236 -6.2161 6.1319 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7119 -4.6613 6.4786 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8779 -6.3136 3.9316 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9249 -3.7940 3.3448 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5273 -4.5566 3.2623 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1048 -3.5613 4.6788 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8652 -5.3415 6.0709 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2805 -6.3703 4.6953 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5206 -7.0285 7.0504 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0709 -7.7934 6.5487 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5406 -8.0760 5.5978 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 2 0 12 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 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 32 34 1 0 16 35 1 0 35 36 1 0 36 37 2 0 36 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 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 60 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 15 85 1 0 15 86 1 0 16 87 1 1 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 33113 1 0 33114 1 0 33115 1 0 34116 1 0 34117 1 0 34118 1 0 38119 1 0 38120 1 0 39121 1 0 39122 1 0 40123 1 0 40124 1 0 41125 1 0 41126 1 0 42127 1 0 42128 1 0 43129 1 0 43130 1 0 44131 1 0 44132 1 0 45133 1 0 45134 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 59160 1 0 59161 1 0 59162 1 0 60163 1 0 60164 1 0 61165 1 0 61166 1 0 61167 1 0 M END