HMDB0072589 RDKit 3D TG(8:0/i-16:0/i-16:0) 131130 0 0 0 0 0 0 0 0999 V2000 8.1093 -0.8150 12.0588 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6954 -0.2573 11.9303 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1771 -0.4398 10.5058 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7873 0.1255 10.4316 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1394 0.0229 9.0941 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9735 -1.3964 8.6064 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3077 -1.3052 7.2436 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0689 -2.6366 6.6636 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4178 -3.6619 7.2995 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4693 -2.8142 5.4367 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2257 -4.0880 4.8750 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5818 -3.9459 3.5821 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2173 -5.3566 2.9761 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7683 -5.0144 1.6886 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3047 -5.8178 0.6984 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2641 -7.0457 0.9427 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1454 -5.3097 -0.6279 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6478 -5.1943 -0.7245 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0078 -4.6340 -2.0731 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4899 -4.4839 -2.2844 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7777 -3.8945 -3.6313 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2581 -3.7413 -3.8936 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4841 -3.1172 -5.2565 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9063 -2.9434 -5.6005 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8058 -2.1619 -4.7273 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6347 -0.7425 -4.4599 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4009 -0.2326 -3.7866 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5507 1.2840 -3.5763 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3490 1.8632 -2.9060 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0798 1.2705 -1.5548 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0971 1.8290 -3.7216 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3636 -3.2673 3.4828 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0953 -2.4239 2.3874 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0349 -2.3702 1.5719 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2023 -1.7220 2.2934 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5068 -1.2353 0.9134 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5269 -0.2421 0.4144 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8317 0.1844 -1.0097 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2074 1.1926 -1.4426 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0895 1.5493 -2.8908 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9122 2.5786 -3.3832 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6687 2.9159 -4.8305 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6674 3.9440 -5.2918 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5361 5.2145 -4.5220 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5549 6.2618 -5.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3140 7.4793 -4.1696 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2392 8.6229 -4.5156 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9467 9.8249 -3.6460 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6806 8.2536 -4.3997 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8092 -0.1357 11.4933 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4153 -0.7995 13.1235 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1928 -1.8075 11.6059 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0446 -0.7879 12.6523 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7370 0.8002 12.2257 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2384 -1.5055 10.2532 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8120 0.2039 9.8478 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1023 -0.3303 11.1799 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8395 1.2021 10.6944 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0896 0.4222 9.2061 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6266 0.6587 8.3117 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2556 -1.9067 9.2653 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9341 -1.9418 8.5525 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3398 -0.7883 7.3994 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9617 -0.6539 6.6321 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7456 -4.7813 5.5949 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2504 -4.5368 4.7042 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2625 -3.5719 2.8052 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4734 -5.8505 3.6128 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1512 -5.9305 3.0135 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2782 -4.3003 -0.8088 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2003 -6.0050 -1.4103 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1084 -4.6696 0.1118 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0479 -6.2415 -0.6905 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6548 -5.3623 -2.8568 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4453 -3.7133 -2.2358 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9253 -3.8257 -1.5070 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9619 -5.4825 -2.1743 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3134 -2.8772 -3.6981 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2822 -4.4978 -4.4125 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6613 -4.7906 -3.9502 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7447 -3.1525 -3.0920 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0938 -3.9165 -5.9826 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8996 -2.2327 -5.3971 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3358 -3.9616 -5.8418 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9821 -2.4344 -6.6333 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8438 -2.2538 -5.2394 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0404 -2.7530 -3.7670 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8323 -0.1392 -5.4180 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5065 -0.3558 -3.8129 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2052 -0.6682 -2.8111 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5324 -0.4142 -4.4391 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7482 1.7210 -4.5562 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4314 1.4455 -2.9327 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5839 2.9541 -2.7286 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2560 0.5163 -1.5830 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0064 0.7495 -1.2326 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8144 1.9975 -0.7740 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6045 0.8320 -3.6866 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3884 2.5430 -3.2344 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2448 2.2065 -4.7600 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1774 -0.8346 2.9730 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0387 -2.3601 2.6929 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5623 -0.8725 0.8689 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4293 -2.1595 0.2517 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5142 -0.5030 0.4935 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6738 0.6940 1.0320 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8130 0.6474 -1.1186 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7737 -0.6627 -1.7197 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1426 2.0908 -0.8019 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2375 0.7673 -1.4076 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0882 2.0224 -2.9678 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0698 0.6508 -3.5141 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9210 2.1946 -3.2482 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6785 3.5012 -2.7991 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3693 3.3456 -4.8876 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7284 1.9999 -5.4547 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7136 3.5514 -5.2447 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5153 4.1998 -6.3716 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7101 5.0750 -3.4447 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5301 5.6830 -4.6939 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3476 6.4303 -6.0739 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5770 5.8467 -4.8872 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2467 7.7786 -4.3328 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4453 7.2221 -3.1108 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0422 8.9079 -5.5600 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8347 10.0018 -3.6268 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2442 9.6879 -2.5929 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4092 10.7456 -4.0491 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2738 9.2070 -4.4168 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9433 7.7527 -3.4405 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0557 7.6713 -5.2777 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 2 0 8 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 2 0 15 17 1 0 17 18 1 0 18 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 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 29 31 1 0 12 32 1 0 32 33 1 0 33 34 2 0 33 35 1 0 35 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 11 65 1 0 11 66 1 0 12 67 1 6 13 68 1 0 13 69 1 0 17 70 1 0 17 71 1 0 18 72 1 0 18 73 1 0 19 74 1 0 19 75 1 0 20 76 1 0 20 77 1 0 21 78 1 0 21 79 1 0 22 80 1 0 22 81 1 0 23 82 1 0 23 83 1 0 24 84 1 0 24 85 1 0 25 86 1 0 25 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 30 95 1 0 30 96 1 0 30 97 1 0 31 98 1 0 31 99 1 0 31100 1 0 35101 1 0 35102 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