HMDB0042611 RDKit 3D TG(14:0/20:3n6/18:1(9Z)) 159158 0 0 0 0 0 0 0 0999 V2000 5.1374 -4.2826 6.3684 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7031 -4.5580 6.7677 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0706 -5.5578 5.8132 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6580 -5.8084 6.2759 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9716 -6.8276 5.3904 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8286 -6.4405 3.9931 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3376 -6.3316 3.3333 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5988 -6.6126 4.0449 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2477 -7.7936 3.4540 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4173 -7.8057 2.9483 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3699 -6.6815 2.8319 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7200 -6.5754 1.3932 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6032 -5.5262 0.6482 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1076 -4.2111 1.0450 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9062 -3.8322 0.1450 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5191 -2.4240 0.4551 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4067 -1.8322 -0.3229 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0549 -2.4504 -0.1386 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9911 -1.8206 -1.0176 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1918 -0.3972 -0.8682 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5549 0.3154 -0.0782 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1355 0.2841 -1.6292 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3369 1.6546 -1.5526 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5148 2.4168 -2.7960 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5071 2.3017 -3.7566 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5114 3.0601 -4.9375 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4706 3.8629 -5.0621 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4981 2.9628 -5.9734 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3971 4.1785 -6.8652 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0228 5.3654 -5.9955 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2761 5.0385 -5.2576 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4355 4.7855 -6.1139 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6735 4.3875 -5.4136 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7818 3.0931 -4.7223 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9575 2.6945 -3.6256 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4167 2.4017 -2.4295 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8089 2.4273 -2.0194 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0743 3.3936 -0.8622 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5646 3.3719 -0.4782 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0002 2.0208 -0.0528 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4051 1.8998 0.3425 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0413 2.4054 1.5360 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0838 3.7761 2.0395 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8348 4.4044 2.5569 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6547 1.8403 -0.7593 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6921 1.1205 -1.4259 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9824 1.1585 -0.9282 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1400 1.8901 0.1152 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1352 0.4570 -1.4700 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0738 -0.9993 -1.6299 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8206 -1.8699 -0.4466 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4813 -1.6428 0.1525 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1770 -2.5711 1.3116 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0588 -2.4329 2.4901 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9395 -1.0272 3.1343 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8403 -1.0539 4.2994 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9470 0.0835 5.2142 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3604 1.4113 4.7724 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5439 2.1841 3.8207 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1418 2.5073 4.2880 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4786 3.3184 3.1967 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7657 -5.0787 6.8497 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5280 -3.3300 6.7531 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2592 -4.2916 5.2817 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0708 -3.6619 6.7417 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6361 -4.9914 7.7838 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0569 -5.1318 4.7795 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6375 -6.5111 5.8133 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0755 -4.8680 6.2823 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6703 -6.1922 7.3088 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7431 -7.6959 5.3655 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1234 -7.2872 5.8869 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7001 -6.2019 3.3592 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3709 -6.0446 2.2907 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2580 -5.6990 4.0312 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4421 -6.8202 5.1060 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6764 -8.7488 3.4488 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8073 -8.7648 2.5343 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0409 -5.7273 3.2297 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3125 -7.0309 3.3640 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1373 -7.5057 0.8935 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9139 -5.6166 -0.4487 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8280 -4.1090 2.1017 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9181 -3.4671 0.8048 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3177 -3.9480 -0.8900 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1402 -4.5880 0.3330 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4451 -1.8057 0.3470 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2321 -2.3680 1.5380 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6468 -1.7761 -1.4323 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3436 -0.7474 -0.0282 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2940 -2.3838 0.9242 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0950 -3.5387 -0.3995 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9796 -2.3605 -0.9128 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6872 -2.0793 -2.0821 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5637 2.0514 -0.8414 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5611 3.5132 -2.5167 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5108 2.1389 -3.2336 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8223 2.1257 -6.6625 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5146 2.7049 -5.6705 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3794 4.0118 -7.6034 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3891 4.3602 -7.3229 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8040 5.4773 -5.2330 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1286 6.2715 -6.5725 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1175 4.3589 -4.4494 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4981 6.0441 -4.7265 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2219 4.1124 -6.9939 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6878 5.7820 -6.6269 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9488 5.2551 -4.7241 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5619 4.4184 -6.1474 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9003 2.9235 -4.5249 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6597 2.3114 -5.5927 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8687 2.5520 -3.7458 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6877 2.1069 -1.6455 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0026 1.4028 -1.5371 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5793 2.5522 -2.7665 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8971 4.4099 -1.2485 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4670 3.1921 0.0207 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7895 4.1526 0.2133 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1485 3.6152 -1.4299 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2920 1.5896 0.7207 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8509 1.2889 -0.9280 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7105 0.7566 0.2065 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0753 2.2952 -0.5454 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1696 2.0842 1.4358 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7235 1.7293 2.4565 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4963 4.4947 1.2435 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8662 3.8938 2.8569 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9704 3.7028 2.5203 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9529 4.7025 3.6525 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5581 5.3517 2.0660 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5786 1.4678 0.2676 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9511 2.9012 -0.7242 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3910 0.8792 -2.4987 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0708 0.6948 -0.8831 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0969 -1.3224 -2.0287 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 -1.3101 -2.4902 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6506 -1.7246 0.3018 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9189 -2.9661 -0.7172 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7090 -1.8266 -0.6194 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3605 -0.6069 0.5080 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1510 -3.6003 0.9131 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1254 -2.3100 1.6298 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7580 -3.1842 3.2426 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1060 -2.6045 2.1781 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3239 -0.3768 2.2890 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8737 -0.8869 3.3308 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5394 -1.9705 4.9119 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8613 -1.3824 3.9099 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7306 -0.2373 5.9965 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0229 0.1275 5.9045 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5518 2.0752 5.6835 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3971 1.3407 4.3316 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5052 1.8371 2.7806 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0289 3.2212 3.7189 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5150 1.6420 4.4835 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2626 3.1822 5.1579 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6926 4.4071 3.2865 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8459 2.9088 2.2354 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3859 3.1104 3.2258 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 2 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 2 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 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 2 0 26 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 2 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 23 45 1 0 45 46 1 0 46 47 1 0 47 48 2 0 47 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 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 7 74 1 0 8 75 1 0 8 76 1 0 9 77 1 0 10 78 1 0 11 79 1 0 11 80 1 0 12 81 1 0 13 82 1 0 14 83 1 0 14 84 1 0 15 85 1 0 15 86 1 0 16 87 1 0 16 88 1 0 17 89 1 0 17 90 1 0 18 91 1 0 18 92 1 0 19 93 1 0 19 94 1 0 23 95 1 1 24 96 1 0 24 97 1 0 28 98 1 0 28 99 1 0 29100 1 0 29101 1 0 30102 1 0 30103 1 0 31104 1 0 31105 1 0 32106 1 0 32107 1 0 33108 1 0 33109 1 0 34110 1 0 34111 1 0 35112 1 0 36113 1 0 37114 1 0 37115 1 0 38116 1 0 38117 1 0 39118 1 0 39119 1 0 40120 1 0 40121 1 0 41122 1 0 41123 1 0 42124 1 0 42125 1 0 43126 1 0 43127 1 0 44128 1 0 44129 1 0 44130 1 0 45131 1 0 45132 1 0 49133 1 0 49134 1 0 50135 1 0 50136 1 0 51137 1 0 51138 1 0 52139 1 0 52140 1 0 53141 1 0 53142 1 0 54143 1 0 54144 1 0 55145 1 0 55146 1 0 56147 1 0 56148 1 0 57149 1 0 57150 1 0 58151 1 0 58152 1 0 59153 1 0 59154 1 0 60155 1 0 60156 1 0 61157 1 0 61158 1 0 61159 1 0 M END