HMDB0094911 RDKit 3D TG(12:0/10:0/i-17:0) 128127 0 0 0 0 0 0 0 0999 V2000 3.1619 -6.0739 1.3244 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3111 -6.2732 2.5458 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9940 -5.5013 2.3887 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3582 -4.0669 2.2367 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2986 -3.0716 2.0895 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6367 -2.9982 0.9863 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5465 -4.0751 0.6162 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4918 -3.6941 -0.5061 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7860 -3.2973 -1.7641 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7685 -2.9601 -2.8711 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7207 -1.8646 -2.5449 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1121 -0.5676 -2.2491 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8611 -0.4367 -2.3651 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8490 0.5384 -1.8419 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2740 1.7987 -1.5490 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3340 2.7108 -1.0502 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.8329 3.9268 -0.3022 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7088 3.6164 0.4854 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1439 4.5898 1.2880 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6583 5.7260 1.3062 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9429 4.3117 2.1234 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2171 3.4839 3.3368 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0795 3.2457 4.0465 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7685 4.4522 4.5685 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0991 4.1032 5.2211 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0522 3.4851 4.2129 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3443 4.4606 3.0953 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2188 3.8993 2.0400 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5754 3.4231 2.4864 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2610 2.9008 1.2475 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6192 2.3428 1.4455 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6421 1.1731 2.4137 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7543 0.0578 1.9753 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7952 -1.0924 2.9185 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8439 -2.1702 2.3716 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2961 -0.7178 4.2886 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3932 3.0685 -1.8721 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6817 2.6116 -1.7374 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7640 1.7353 -0.7564 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.9014 2.9107 -2.4311 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3481 2.4455 -3.7211 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7416 2.7975 -5.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3407 2.3149 -5.2535 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9141 2.7939 -6.6292 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6449 2.2973 -7.1264 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3726 2.4404 -6.3962 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2180 1.6560 -5.1423 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3448 0.1748 -5.5049 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6212 -7.0270 0.9769 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9611 -5.3337 1.6029 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5681 -5.6436 0.4934 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0641 -7.3622 2.6867 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8504 -5.9477 3.4561 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3503 -5.9575 1.6589 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4703 -5.6428 3.3853 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8860 -3.8091 3.2217 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2163 -3.9237 1.5103 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2708 -3.0793 3.0943 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8180 -2.0491 2.1891 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0582 -2.7004 0.0399 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2749 -2.0635 1.1338 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0654 -5.0089 0.2418 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2093 -4.3860 1.4720 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2495 -4.4901 -0.6865 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0834 -2.8210 -0.1270 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1186 -2.4473 -1.5736 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2342 -4.2045 -2.1257 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3263 -3.8681 -3.1521 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1653 -2.6379 -3.7699 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3186 -2.2173 -1.6550 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4589 -1.8178 -3.3802 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6238 2.1954 -2.3447 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6091 1.5867 -0.6499 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7796 2.0624 -0.1631 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5784 4.7604 -1.0242 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6076 4.3471 0.3709 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5139 5.2735 2.4321 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2083 3.8153 1.4500 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8978 4.0029 4.0529 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7343 2.5227 3.0903 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1519 2.5387 4.8949 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7637 2.6941 3.3372 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8734 5.2880 3.8868 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1340 4.8371 5.4242 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5165 5.0222 5.6749 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9026 3.3873 6.0467 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6636 2.5490 3.8178 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0341 3.3353 4.7588 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8107 5.4022 3.5064 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3789 4.8254 2.6605 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6398 3.0751 1.5243 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3338 4.6639 1.2140 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1322 4.3237 2.8473 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5430 2.7198 3.3152 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3817 3.8113 0.5846 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6332 2.2112 0.6647 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3721 3.1068 1.7342 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9621 1.9488 0.4575 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4484 1.5928 3.4048 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6915 0.7621 2.4350 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6917 0.3578 1.8645 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1107 -0.2700 0.9697 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7934 -1.6040 2.9416 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9444 -2.3102 1.2957 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1294 -3.1127 2.8771 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7927 -1.9182 2.6242 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4542 0.3169 4.5835 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7314 -1.4416 5.0388 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1834 -0.8884 4.4003 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0409 4.0793 -2.4350 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7525 2.6125 -1.6838 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4343 1.2742 -3.6520 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4951 2.6615 -3.7647 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7550 3.9163 -5.1970 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4256 2.3814 -5.8361 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7206 2.9606 -4.5500 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1968 1.2590 -5.1634 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7147 2.5132 -7.3817 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9624 3.9208 -6.6188 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7577 1.1919 -7.4253 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5172 2.7650 -8.1819 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0742 3.5167 -6.2316 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5539 2.0724 -7.0931 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8711 1.8272 -4.3211 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1711 1.8612 -4.7731 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4977 -0.3423 -5.0389 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3254 -0.2366 -5.1782 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2605 0.0673 -6.6134 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 2 0 12 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 1 0 27 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 34 36 1 0 16 37 1 0 37 38 1 0 38 39 2 0 38 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 1 49 1 0 1 50 1 0 1 51 1 0 2 52 1 0 2 53 1 0 3 54 1 0 3 55 1 0 4 56 1 0 4 57 1 0 5 58 1 0 5 59 1 0 6 60 1 0 6 61 1 0 7 62 1 0 7 63 1 0 8 64 1 0 8 65 1 0 9 66 1 0 9 67 1 0 10 68 1 0 10 69 1 0 11 70 1 0 11 71 1 0 15 72 1 0 15 73 1 0 16 74 1 1 17 75 1 0 17 76 1 0 21 77 1 0 21 78 1 0 22 79 1 0 22 80 1 0 23 81 1 0 23 82 1 0 24 83 1 0 24 84 1 0 25 85 1 0 25 86 1 0 26 87 1 0 26 88 1 0 27 89 1 0 27 90 1 0 28 91 1 0 28 92 1 0 29 93 1 0 29 94 1 0 30 95 1 0 30 96 1 0 31 97 1 0 31 98 1 0 32 99 1 0 32100 1 0 33101 1 0 33102 1 0 34103 1 0 35104 1 0 35105 1 0 35106 1 0 36107 1 0 36108 1 0 36109 1 0 40110 1 0 40111 1 0 41112 1 0 41113 1 0 42114 1 0 42115 1 0 43116 1 0 43117 1 0 44118 1 0 44119 1 0 45120 1 0 45121 1 0 46122 1 0 46123 1 0 47124 1 0 47125 1 0 48126 1 0 48127 1 0 48128 1 0 M END