HMDB0093593 RDKit 3D DG(15:0/0:0/a-25:0) 132131 0 0 0 0 0 0 0 0999 V2000 16.5479 2.9867 -2.3507 C 0 0 0 0 0 0 0 0 0 0 0 0 17.4967 2.8732 -1.2079 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9635 1.5284 -0.8298 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9327 0.5985 -0.3317 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7862 0.2524 -1.1962 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9315 -0.7911 -0.4852 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3863 -0.3529 0.8219 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5106 0.8542 0.8006 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2751 0.7351 -0.0339 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3829 -0.4020 0.4559 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1596 -0.4566 -0.4004 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2773 -1.6015 0.0613 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8526 -1.4545 1.4844 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9783 -2.5850 1.8979 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7019 -2.5801 1.1058 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4773 -1.6458 0.3124 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7864 -3.5818 1.2449 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5681 -3.7160 0.6107 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5514 -2.6426 0.8918 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9208 -1.4221 0.4197 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1284 -3.0527 0.5914 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1747 -2.2228 1.1647 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9086 -0.9056 0.9410 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5809 -0.2931 0.0843 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1442 -0.1786 1.6778 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4245 1.1358 1.0292 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0395 0.9011 -0.3454 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3359 2.1901 -1.0336 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1986 3.1703 -0.4101 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6298 3.1364 -0.1927 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3049 1.9812 0.4374 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4939 0.8581 -0.5344 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0718 -0.3870 0.0784 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4244 -0.1079 0.7329 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9702 -1.3851 1.3342 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2307 -2.4705 0.3786 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1594 -2.3171 -0.7401 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5839 -2.0189 -0.5290 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8471 -0.7060 0.0865 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.3526 -0.4748 0.3062 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.1123 -0.5193 -0.9612 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.6148 -0.3436 -0.6923 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.8559 0.9703 -0.0567 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.2298 1.3404 0.3411 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.2857 1.4103 -0.6884 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.5504 0.0949 -1.3532 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.5573 1.9011 0.0292 C 0 0 0 0 0 0 0 0 0 0 0 0 -18.7023 2.0108 -0.9290 C 0 0 0 0 0 0 0 0 0 0 0 0 16.5252 2.0704 -2.9749 H 0 0 0 0 0 0 0 0 0 0 0 0 15.5579 3.3302 -2.0116 H 0 0 0 0 0 0 0 0 0 0 0 0 16.9558 3.7954 -3.0424 H 0 0 0 0 0 0 0 0 0 0 0 0 18.4007 3.5102 -1.4122 H 0 0 0 0 0 0 0 0 0 0 0 0 16.9627 3.3022 -0.2958 H 0 0 0 0 0 0 0 0 0 0 0 0 18.5336 1.0305 -1.6656 H 0 0 0 0 0 0 0 0 0 0 0 0 18.7512 1.6560 -0.0329 H 0 0 0 0 0 0 0 0 0 0 0 0 16.5083 1.0129 0.6383 H 0 0 0 0 0 0 0 0 0 0 0 0 17.4081 -0.3685 0.0306 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1259 1.1484 -1.4210 H 0 0 0 0 0 0 0 0 0 0 0 0 16.1242 -0.1528 -2.1557 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1819 -1.1466 -1.2038 H 0 0 0 0 0 0 0 0 0 0 0 0 15.6162 -1.6589 -0.2876 H 0 0 0 0 0 0 0 0 0 0 0 0 15.2168 -0.1859 1.5399 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8239 -1.2452 1.2495 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1459 0.9906 1.8631 H 0 0 0 0 0 0 0 0 0 0 0 0 14.0403 1.7786 0.5387 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4686 0.6187 -1.1058 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6976 1.6775 0.1079 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0820 -0.1887 1.5226 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9866 -1.3267 0.4035 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4404 -0.6833 -1.4709 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5968 0.4805 -0.4348 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8857 -2.5464 0.0120 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4803 -1.7168 -0.6752 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2427 -0.5135 1.6295 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7220 -1.4350 2.1836 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4596 -3.5823 1.7355 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6560 -2.4836 2.9684 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7573 -3.7884 -0.5126 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1188 -4.7364 0.8284 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5486 -2.6091 2.0549 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9558 -1.3684 -0.5743 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9521 -4.0830 0.9968 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0262 -3.1705 -0.5100 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0852 -0.8126 1.7314 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2331 -0.0177 2.7207 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5813 1.6325 0.8774 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0080 1.8266 1.6343 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8127 0.1491 -0.3138 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2165 0.4219 -0.9726 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7958 1.8831 -2.0365 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3475 2.6180 -1.3683 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7574 3.4445 0.6603 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9576 4.1708 -0.9843 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1899 3.4080 -1.1757 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8690 4.0617 0.4706 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2645 2.2731 0.9320 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6856 1.5958 1.3061 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7058 0.6780 -1.2308 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3687 1.1878 -1.2605 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2475 -1.0913 -0.7886 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4292 -0.8694 0.8169 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1471 0.3417 0.0590 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1979 0.5927 1.5865 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0364 -1.7711 1.9356 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6650 -1.1900 2.1381 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4703 -3.4242 0.9420 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2139 -2.7408 -0.0797 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7297 -1.5793 -1.4990 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0913 -3.2906 -1.3446 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1464 -2.8606 -0.0380 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0843 -1.9835 -1.5563 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3609 -0.4190 0.9952 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5481 0.0778 -0.6812 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.3722 0.5679 0.7294 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.7171 -1.1516 1.0709 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.0346 -1.4671 -1.5140 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.8579 0.3016 -1.6715 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.1333 -0.4544 -1.6846 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.9352 -1.1406 0.0069 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.3811 1.7728 -0.7032 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.1991 0.9838 0.8852 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.1434 2.3306 0.8947 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.5489 0.6438 1.1975 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.9973 2.1790 -1.4669 H 0 0 0 0 0 0 0 0 0 0 0 0 -17.6821 -0.0472 -1.4722 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.1714 -0.7512 -0.7712 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.2005 0.0930 -2.3991 H 0 0 0 0 0 0 0 0 0 0 0 0 -17.3053 2.8709 0.4725 H 0 0 0 0 0 0 0 0 0 0 0 0 -17.7209 1.1851 0.8415 H 0 0 0 0 0 0 0 0 0 0 0 0 -19.2246 2.9934 -0.8353 H 0 0 0 0 0 0 0 0 0 0 0 0 -19.4643 1.2399 -0.6289 H 0 0 0 0 0 0 0 0 0 0 0 0 -18.4090 1.8106 -1.9899 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 2 0 15 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 19 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 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 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 45 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 12 72 1 0 12 73 1 0 13 74 1 0 13 75 1 0 14 76 1 0 14 77 1 0 18 78 1 0 18 79 1 0 19 80 1 1 20 81 1 0 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 32 98 1 0 32 99 1 0 33100 1 0 33101 1 0 34102 1 0 34103 1 0 35104 1 0 35105 1 0 36106 1 0 36107 1 0 37108 1 0 37109 1 0 38110 1 0 38111 1 0 39112 1 0 39113 1 0 40114 1 0 40115 1 0 41116 1 0 41117 1 0 42118 1 0 42119 1 0 43120 1 0 43121 1 0 44122 1 0 44123 1 0 45124 1 0 46125 1 0 46126 1 0 46127 1 0 47128 1 0 47129 1 0 48130 1 0 48131 1 0 48132 1 0 M END