HMDB0097787 RDKit 3D TG(13:0/17:0/8:0) 125124 0 0 0 0 0 0 0 0999 V2000 1.5927 9.5936 2.5790 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0156 9.9000 3.9413 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1948 8.7236 4.8977 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6864 8.4892 5.0059 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0731 7.4077 5.9234 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6254 6.0283 5.7422 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0019 5.2002 4.6105 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6070 5.6161 3.1995 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0817 4.5465 2.2473 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7970 4.5891 0.8368 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2256 5.6363 -0.0898 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7263 7.0186 0.0301 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2095 7.1111 -0.0736 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7490 6.4865 -1.3988 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7374 6.5802 -1.4850 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2780 5.8841 -2.7313 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9762 4.4360 -2.6892 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4954 4.0081 -1.5954 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1538 3.5165 -3.6937 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7543 2.1468 -3.3609 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2077 1.6407 -4.3487 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8388 0.4494 -3.9397 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6625 0.4914 -2.8260 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8063 1.5905 -2.2466 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3793 -0.7150 -2.2966 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7104 -1.2735 -1.0899 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6312 -0.3377 0.0738 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9099 -0.9757 1.2465 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5724 -2.2164 1.7360 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7608 -2.7596 2.8966 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3747 -4.0227 3.4551 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0710 1.4012 -3.3819 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1834 0.0968 -3.1202 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8905 -1.0701 -3.7126 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3678 -1.0815 -4.8463 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1573 -2.4021 -3.0877 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6323 -3.5507 -3.9206 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0309 -4.8119 -3.1569 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5713 -6.0587 -3.8189 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0589 -7.2556 -3.0170 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5922 -7.2930 -1.6085 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1447 -8.5231 -0.9204 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6880 -9.8177 -1.5226 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2298 -11.0270 -0.8261 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7288 -11.0586 -0.9162 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2917 -12.2906 -0.2116 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7211 -13.5391 -0.8596 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0262 10.1843 1.8337 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6712 9.8616 2.5518 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5061 8.4974 2.4345 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5357 10.8038 4.3263 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0507 10.1596 3.8300 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7477 8.9996 5.8647 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6806 7.8561 4.4120 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0547 9.4600 5.5228 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1453 8.5384 4.0227 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2257 7.3822 5.9268 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8882 7.7561 7.0034 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4906 5.9277 5.8735 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9687 5.4592 6.6907 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5434 4.1709 4.7423 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1291 5.0085 4.6179 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2077 6.5123 2.9921 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5333 5.7055 3.1492 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6347 3.5848 2.6689 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1954 4.3467 2.4205 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1003 3.5438 0.4174 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6381 4.5384 0.7204 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1770 5.2521 -1.1551 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3688 5.7249 0.0461 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0474 7.4958 0.9534 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1261 7.6880 -0.7945 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7736 6.5271 0.7384 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8954 8.1516 -0.0120 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1531 7.0942 -2.2529 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1737 5.4758 -1.4058 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1691 6.0767 -0.6081 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0222 7.6399 -1.6010 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9222 6.3900 -3.6297 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3815 6.0154 -2.6778 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3812 2.0808 -2.3396 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3290 1.3900 -5.3179 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9611 2.3988 -4.6835 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3489 -1.4882 -3.1004 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3937 -0.3870 -2.0286 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6846 -1.6528 -1.2786 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3211 -2.1559 -0.7475 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6649 -0.1107 0.4849 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2095 0.6139 -0.2520 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1246 -1.2680 0.8874 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7483 -0.2637 2.0752 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6325 -2.0815 2.0141 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5114 -2.9982 0.9208 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2958 -2.8929 2.5863 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7664 -1.9886 3.6908 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6212 -3.8977 4.5421 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6768 -4.8732 3.3306 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3180 -4.3172 2.9689 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5324 1.5537 -4.4458 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8441 2.0307 -2.7900 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7251 -2.4067 -2.0646 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2609 -2.5247 -2.9926 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5596 -3.4893 -4.1137 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1593 -3.6216 -4.8929 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1528 -4.8072 -3.1681 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7277 -4.7351 -2.1080 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0154 -6.1100 -4.8412 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4754 -6.1137 -3.9649 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7721 -8.1783 -3.5966 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1841 -7.2649 -2.9919 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4826 -7.3597 -1.5174 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8839 -6.3872 -1.0371 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2713 -8.4501 -0.8954 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8140 -8.4909 0.1610 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9512 -9.8610 -2.6071 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5704 -9.8504 -1.4520 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9315 -11.0269 0.2690 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8410 -11.9745 -1.2339 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0543 -11.0874 -1.9780 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1695 -10.1779 -0.4208 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3814 -12.2645 -0.3402 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0423 -12.2310 0.8557 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4324 -14.3755 -0.7470 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7440 -13.7609 -0.3642 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5207 -13.3963 -1.9248 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 2 0 23 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 20 32 1 0 32 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 1 48 1 0 1 49 1 0 1 50 1 0 2 51 1 0 2 52 1 0 3 53 1 0 3 54 1 0 4 55 1 0 4 56 1 0 5 57 1 0 5 58 1 0 6 59 1 0 6 60 1 0 7 61 1 0 7 62 1 0 8 63 1 0 8 64 1 0 9 65 1 0 9 66 1 0 10 67 1 0 10 68 1 0 11 69 1 0 11 70 1 0 12 71 1 0 12 72 1 0 13 73 1 0 13 74 1 0 14 75 1 0 14 76 1 0 15 77 1 0 15 78 1 0 16 79 1 0 16 80 1 0 20 81 1 1 21 82 1 0 21 83 1 0 25 84 1 0 25 85 1 0 26 86 1 0 26 87 1 0 27 88 1 0 27 89 1 0 28 90 1 0 28 91 1 0 29 92 1 0 29 93 1 0 30 94 1 0 30 95 1 0 31 96 1 0 31 97 1 0 31 98 1 0 32 99 1 0 32100 1 0 36101 1 0 36102 1 0 37103 1 0 37104 1 0 38105 1 0 38106 1 0 39107 1 0 39108 1 0 40109 1 0 40110 1 0 41111 1 0 41112 1 0 42113 1 0 42114 1 0 43115 1 0 43116 1 0 44117 1 0 44118 1 0 45119 1 0 45120 1 0 46121 1 0 46122 1 0 47123 1 0 47124 1 0 47125 1 0 M END