HMDB0095741 RDKit 3D TG(12:0/a-17:0/19:0)[rac] 155154 0 0 0 0 0 0 0 0999 V2000 2.5705 0.5326 6.8041 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0311 1.8543 6.2405 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8647 2.5464 5.5158 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2947 3.8551 4.9469 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1265 4.4991 4.2276 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5001 5.8575 3.7010 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6075 5.8171 2.7459 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3615 5.0798 1.4343 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6375 5.1779 0.6396 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6629 4.6150 -0.7162 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3741 3.1683 -0.8973 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5423 2.7105 -2.3303 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6502 3.3882 -3.3108 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9056 3.0395 -4.7183 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7286 1.7109 -5.2776 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3202 1.1451 -5.3703 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3802 -0.1614 -6.1473 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1530 -0.8096 -6.5419 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8190 -1.4074 -5.6260 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5019 -1.6487 -4.4218 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0589 -1.7544 -5.9118 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2511 -2.0892 -6.1829 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4794 -1.7500 -5.3829 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.3735 -0.2799 -4.9083 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3804 -0.1808 -3.9685 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9204 0.8867 -3.2275 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4517 1.9818 -3.4214 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8446 0.5495 -2.2811 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5878 1.5756 -1.1956 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5947 0.9182 -0.2435 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1380 1.7524 0.8812 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7569 0.9800 1.8367 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9050 0.2843 1.1217 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7401 -0.3883 2.1731 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8781 -1.1743 1.6253 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7700 -0.3013 0.8015 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9602 -1.0734 0.2497 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4857 -2.2260 -0.6149 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6666 -2.5728 -4.2272 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8260 -3.3509 -4.1308 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5856 -3.1543 -5.1969 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3259 -4.2717 -3.1669 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8570 -4.4272 -1.7917 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4155 -4.7547 -1.5711 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0996 -5.0907 -0.1143 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6186 -5.3351 0.0465 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7575 -4.1511 -0.1206 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7471 -3.1024 0.8897 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8905 -2.3761 1.3934 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7807 -1.6043 0.4861 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8427 -0.8831 1.3019 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7189 -1.7270 2.1407 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7176 -0.8339 2.8707 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0914 0.2003 3.7297 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2329 0.9887 4.3880 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1876 -0.2690 4.8099 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6366 0.9383 5.5818 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2305 0.2085 7.6334 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5368 0.5910 7.2016 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6222 -0.2669 6.0383 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8612 1.6487 5.5315 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3961 2.4646 7.0704 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0747 2.6747 6.3096 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4902 1.8302 4.7874 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1380 3.6607 4.2454 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6026 4.5197 5.7571 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3113 4.5743 4.9989 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7223 3.9148 3.4037 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5819 6.2304 3.1392 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6828 6.5377 4.5740 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8901 6.8809 2.4882 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5460 5.3688 3.1481 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4825 5.4934 0.8937 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1535 4.0026 1.6092 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8821 6.2714 0.5879 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4144 4.6499 1.2679 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9537 5.2523 -1.3390 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6635 4.8723 -1.1833 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9973 2.6035 -0.1997 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2807 3.0319 -0.6727 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3057 1.6065 -2.3387 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6281 2.7974 -2.5937 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6069 3.0847 -3.0654 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6886 4.4846 -3.1340 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9146 3.5010 -5.0626 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2007 3.7383 -5.3244 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2079 1.6847 -6.2954 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3745 0.9841 -4.6862 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0205 0.8929 -4.3367 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5958 1.8451 -5.7860 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0588 -0.8802 -5.6119 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9736 0.1053 -7.0791 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4364 -1.6876 -7.2508 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3903 -0.1355 -7.3229 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3250 -3.2558 -6.4012 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4819 -1.7548 -7.2866 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3256 -1.8039 -6.0551 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3709 0.0784 -4.6112 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0641 0.2797 -5.8146 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9585 -0.4466 -1.8687 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8542 0.4611 -2.8848 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5007 1.9136 -0.7048 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1144 2.4561 -1.6969 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9936 -0.0568 0.0205 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2965 0.6892 -0.9107 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3626 2.6795 0.5746 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0164 2.1042 1.5045 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1853 1.7700 2.5172 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2450 0.2557 2.4566 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4305 0.9314 0.4390 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4739 -0.5470 0.4875 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0308 -1.0300 2.7727 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0678 0.4157 2.8869 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4349 -2.0076 1.0188 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4187 -1.6166 2.5006 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0971 0.5593 1.3821 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1520 0.0891 -0.0574 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5341 -1.4522 1.1085 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5525 -0.3652 -0.3291 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6585 -1.9462 -1.2911 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3484 -2.5558 -1.2032 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1812 -3.0365 0.0703 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4825 -4.1292 -3.1583 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3250 -5.3579 -3.5988 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5248 -5.2014 -1.2903 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1019 -3.5029 -1.2043 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7245 -4.0313 -2.0162 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2167 -5.7305 -2.1179 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5483 -4.3763 0.5669 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5773 -6.0872 0.1416 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4409 -5.9197 0.9718 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3588 -6.0557 -0.7864 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9718 -3.6952 -1.1183 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6741 -4.4948 -0.2506 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9788 -2.3257 0.5322 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1525 -3.5262 1.7973 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4550 -1.5663 2.0996 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5296 -2.9475 2.1211 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2358 -0.8067 -0.0764 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3321 -2.1856 -0.2674 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5119 -0.3032 0.6061 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3656 -0.0981 1.9363 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3530 -2.3507 1.4447 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2561 -2.4398 2.8188 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2791 -0.2959 2.0598 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4439 -1.4185 3.4363 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5472 0.9921 3.1330 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8309 1.6323 5.2011 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9411 0.2527 4.8400 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7490 1.5644 3.6202 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3103 -0.8320 4.4623 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7047 -0.9147 5.5545 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6383 1.8487 4.9545 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6173 0.7683 5.9671 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2772 1.1355 6.4845 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 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 1 0 36 37 1 0 37 38 1 0 23 39 1 0 39 40 1 0 40 41 2 0 40 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 54 56 1 0 56 57 1 0 1 58 1 0 1 59 1 0 1 60 1 0 2 61 1 0 2 62 1 0 3 63 1 0 3 64 1 0 4 65 1 0 4 66 1 0 5 67 1 0 5 68 1 0 6 69 1 0 6 70 1 0 7 71 1 0 7 72 1 0 8 73 1 0 8 74 1 0 9 75 1 0 9 76 1 0 10 77 1 0 10 78 1 0 11 79 1 0 11 80 1 0 12 81 1 0 12 82 1 0 13 83 1 0 13 84 1 0 14 85 1 0 14 86 1 0 15 87 1 0 15 88 1 0 16 89 1 0 16 90 1 0 17 91 1 0 17 92 1 0 18 93 1 0 18 94 1 0 22 95 1 0 22 96 1 0 23 97 1 6 24 98 1 0 24 99 1 0 28100 1 0 28101 1 0 29102 1 0 29103 1 0 30104 1 0 30105 1 0 31106 1 0 31107 1 0 32108 1 0 32109 1 0 33110 1 0 33111 1 0 34112 1 0 34113 1 0 35114 1 0 35115 1 0 36116 1 0 36117 1 0 37118 1 0 37119 1 0 38120 1 0 38121 1 0 38122 1 0 42123 1 0 42124 1 0 43125 1 0 43126 1 0 44127 1 0 44128 1 0 45129 1 0 45130 1 0 46131 1 0 46132 1 0 47133 1 0 47134 1 0 48135 1 0 48136 1 0 49137 1 0 49138 1 0 50139 1 0 50140 1 0 51141 1 0 51142 1 0 52143 1 0 52144 1 0 53145 1 0 53146 1 0 54147 1 0 55148 1 0 55149 1 0 55150 1 0 56151 1 0 56152 1 0 57153 1 0 57154 1 0 57155 1 0 M END