HMDB0106007 RDKit 3D TG(17:0/i-15:0/8:0) 131130 0 0 0 0 0 0 0 0999 V2000 1.2737 -4.7691 2.4482 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1641 -4.1759 3.5136 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5137 -2.7520 3.2523 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2248 -1.8706 3.1978 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7192 -0.4976 2.9481 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7967 0.6295 2.7544 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1698 1.0457 3.7905 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2823 0.1441 4.1688 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1057 0.8602 5.2582 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2572 -0.0226 5.6825 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2291 -0.3271 4.5889 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8610 0.9810 4.1461 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8532 0.7924 3.0419 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2584 0.2473 1.7772 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3513 0.0606 0.7365 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7908 -0.4428 -0.5875 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8772 0.6025 -1.1444 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8412 1.7330 -0.6236 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0592 0.3694 -2.2272 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1802 1.3087 -2.8103 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1672 1.8302 -1.8290 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3343 0.6565 -1.3578 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6603 0.1539 -2.5133 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2108 -0.9228 -2.4261 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3711 -1.4248 -1.3044 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8782 -1.3892 -3.6586 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0050 -1.3718 -4.8780 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2106 -2.2765 -4.7056 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0698 -2.2654 -5.9431 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6013 -0.9077 -6.3015 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4559 -1.0151 -7.5668 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5831 -1.5421 -8.6794 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2718 2.7557 -2.4046 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1688 4.0160 -1.8603 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8780 4.3050 -0.8744 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2494 5.0165 -2.4118 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0288 4.4087 -2.9273 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7789 3.6681 -1.8199 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1677 4.5528 -0.7080 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7954 3.9816 0.4968 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0433 3.2275 0.4906 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0840 1.9152 -0.2288 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4671 1.2547 -0.0455 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4933 -0.0704 -0.7664 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8188 -0.7689 -0.6266 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7279 -2.0627 -1.3685 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0058 -2.8739 -1.3093 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8032 -4.1610 -2.0917 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4460 -3.1976 0.0764 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3362 -4.2160 2.3289 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9972 -5.7972 2.8183 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8113 -4.9233 1.4818 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0751 -4.7802 3.6762 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5766 -4.2408 4.4717 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1323 -2.3341 4.0640 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0166 -2.5880 2.2984 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7220 -2.0012 4.1694 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5607 -2.1937 2.3952 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4646 -0.1948 3.7812 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4285 -0.4804 2.0543 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2087 0.4895 1.7724 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3782 1.5770 2.4817 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4149 1.3419 4.7356 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5881 2.0551 3.4524 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9034 -0.0529 3.2682 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9689 -0.8283 4.5443 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4170 1.8507 4.9441 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4227 0.9450 6.1253 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7843 -0.9522 6.0992 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7873 0.5218 6.4960 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0470 -0.9305 5.0407 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8000 -0.8915 3.7630 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1053 1.7311 3.8234 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3932 1.3943 5.0206 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6511 0.0683 3.3803 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3506 1.7738 2.8751 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4384 0.9041 1.4449 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8085 -0.7441 2.0110 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1014 -0.6559 1.1190 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8273 1.0324 0.5072 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6617 -0.6092 -1.2560 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2969 -1.4063 -0.4411 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6308 0.8893 -3.6653 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7666 2.1730 -3.2029 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6663 2.3165 -0.9457 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9895 -0.1481 -0.9175 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6424 1.0390 -0.6043 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3521 -2.3984 -3.5141 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7645 -0.7332 -3.9121 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6004 -1.7290 -5.7334 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2941 -0.3280 -5.0577 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8207 -1.9694 -3.8541 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8778 -3.3231 -4.5642 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5041 -2.6267 -6.8391 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9347 -2.9289 -5.7724 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2649 -0.4979 -5.5078 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8084 -0.1690 -6.5147 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8242 -0.0216 -7.8919 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2670 -1.7409 -7.3850 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9587 -1.2052 -9.6852 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4727 -2.6381 -8.6309 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5734 -1.1037 -8.5663 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7485 5.4567 -3.3223 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0299 5.8490 -1.7638 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6816 5.2211 -3.2651 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8952 3.6992 -3.7606 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7402 3.3892 -2.3624 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3184 2.7608 -1.4832 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8921 5.3732 -1.0686 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2780 5.1999 -0.4010 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9910 3.3622 1.0466 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8682 4.8711 1.2361 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3106 2.9765 1.5703 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9344 3.8335 0.1501 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0259 2.0715 -1.3010 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3459 1.1908 0.1423 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6661 1.1649 1.0232 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1902 1.9290 -0.4982 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7215 -0.7722 -0.3799 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3373 0.1250 -1.8431 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0350 -1.0037 0.4452 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6291 -0.1410 -1.0154 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8800 -2.6719 -1.0472 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5716 -1.8147 -2.4471 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8387 -2.3397 -1.8273 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8986 -4.0503 -2.7437 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6767 -4.3961 -2.7343 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6695 -5.0293 -1.4193 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7269 -4.2680 0.1305 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6708 -3.0363 0.8549 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3792 -2.6283 0.3313 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 2 0 17 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 2 0 24 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 21 33 1 0 33 34 1 0 34 35 2 0 34 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 44 45 1 0 45 46 1 0 46 47 1 0 47 48 1 0 47 49 1 0 1 50 1 0 1 51 1 0 1 52 1 0 2 53 1 0 2 54 1 0 3 55 1 0 3 56 1 0 4 57 1 0 4 58 1 0 5 59 1 0 5 60 1 0 6 61 1 0 6 62 1 0 7 63 1 0 7 64 1 0 8 65 1 0 8 66 1 0 9 67 1 0 9 68 1 0 10 69 1 0 10 70 1 0 11 71 1 0 11 72 1 0 12 73 1 0 12 74 1 0 13 75 1 0 13 76 1 0 14 77 1 0 14 78 1 0 15 79 1 0 15 80 1 0 16 81 1 0 16 82 1 0 20 83 1 0 20 84 1 0 21 85 1 1 22 86 1 0 22 87 1 0 26 88 1 0 26 89 1 0 27 90 1 0 27 91 1 0 28 92 1 0 28 93 1 0 29 94 1 0 29 95 1 0 30 96 1 0 30 97 1 0 31 98 1 0 31 99 1 0 32100 1 0 32101 1 0 32102 1 0 36103 1 0 36104 1 0 37105 1 0 37106 1 0 38107 1 0 38108 1 0 39109 1 0 39110 1 0 40111 1 0 40112 1 0 41113 1 0 41114 1 0 42115 1 0 42116 1 0 43117 1 0 43118 1 0 44119 1 0 44120 1 0 45121 1 0 45122 1 0 46123 1 0 46124 1 0 47125 1 0 48126 1 0 48127 1 0 48128 1 0 49129 1 0 49130 1 0 49131 1 0 M END