HMDB0094415 RDKit 3D DG(i-22:0/10:0/0:0) 108107 0 0 0 0 0 0 0 0999 V2000 12.1703 -1.3952 3.1155 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7088 -1.9252 1.7558 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3666 -1.1875 0.6398 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0299 -1.5927 -0.7235 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7165 -1.4436 -1.3280 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5059 -2.0457 -0.7390 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2911 -1.8330 -1.6817 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0606 -2.4029 -1.0124 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7684 -1.6544 0.2892 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5644 -0.2028 -0.0543 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8232 0.7034 0.7409 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0783 0.1047 -1.2899 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8193 1.3385 -1.8593 C 0 0 1 0 0 0 0 0 0 0 0 0 6.6670 1.5111 -3.1193 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4338 2.7411 -3.7146 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3901 1.5559 -2.2762 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5436 1.5591 -1.1732 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6292 2.5076 -0.2035 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4800 3.4166 -0.2509 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7065 2.5103 0.9575 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4992 3.3267 0.4637 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5208 3.4374 1.6161 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6435 4.2286 1.1044 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3590 3.6048 -0.0017 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1875 2.3933 0.2562 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6316 1.2047 0.8807 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5136 -0.0084 0.8856 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8310 -0.0016 1.5122 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9376 0.8079 0.9683 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2721 0.4074 -0.4804 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7323 -1.0365 -0.5277 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9606 -1.2904 0.2854 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1456 -0.4785 -0.1990 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3064 -0.7794 0.7229 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5576 -0.0225 0.3049 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.0269 -0.4323 -1.0620 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.3861 -1.9059 -1.1185 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.4745 -2.1748 -0.1182 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.6862 -1.3479 -0.4424 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.8518 -3.6518 -0.0983 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2194 -1.0739 3.1045 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1043 -2.2486 3.8509 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4541 -0.6492 3.4477 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0410 -3.0164 1.7410 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6387 -1.9513 1.7454 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4847 -1.4046 0.7701 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3419 -0.0739 0.8051 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7691 -1.1038 -1.4722 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3738 -2.6904 -0.8452 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7852 -1.8566 -2.3947 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5293 -0.3317 -1.5600 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5255 -3.0942 -0.4969 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2699 -1.4487 0.1950 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2045 -0.7895 -1.9717 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5043 -2.4430 -2.5771 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2707 -3.4502 -0.7347 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1894 -2.2695 -1.6609 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5259 -1.8141 1.0629 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8072 -2.0615 0.6634 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1280 2.1205 -1.1089 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7364 1.3933 -2.8316 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3817 0.7119 -3.8368 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9434 3.4914 -3.3176 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0454 0.7640 -2.9860 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3057 2.5200 -2.8314 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1603 3.0216 1.8484 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3970 1.4860 1.1874 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1273 2.8016 -0.4115 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7868 4.3407 0.1863 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2789 2.4838 2.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0653 4.0891 2.3710 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2834 5.2770 0.8074 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3141 4.4682 1.9822 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7012 3.3374 -0.8807 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0441 4.4111 -0.4568 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0670 2.7151 0.9170 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6047 2.0963 -0.7558 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6509 0.8852 0.4725 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4611 1.3715 2.0163 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8733 -0.8053 1.4141 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5431 -0.4606 -0.1695 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2281 -1.0747 1.5721 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6915 0.2088 2.6340 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9664 1.8682 1.0379 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8613 0.4838 1.6068 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3429 0.5260 -1.0556 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0330 1.1296 -0.8298 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0194 -1.2168 -1.5941 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9247 -1.6873 -0.2058 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8254 -1.2754 1.3749 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2507 -2.3662 0.0600 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4200 -0.8683 -1.2136 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9383 0.5907 -0.3070 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5096 -1.8612 0.6342 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0595 -0.5523 1.7875 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2211 1.0562 0.2718 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.3549 -0.0561 1.0467 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.9498 0.1532 -1.2991 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2464 -0.2430 -1.8093 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.8032 -2.1709 -2.1241 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5334 -2.5636 -0.9470 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.0968 -1.9007 0.8917 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.9180 -1.3592 -1.5241 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.5475 -0.2887 -0.1377 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.5877 -1.7564 0.0906 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.9680 -4.2541 0.2004 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.1730 -3.9967 -1.0978 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.6514 -3.8199 0.6564 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 2 0 10 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 13 16 1 0 16 17 1 0 17 18 1 0 18 19 2 0 18 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 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 38 40 1 0 1 41 1 0 1 42 1 0 1 43 1 0 2 44 1 0 2 45 1 0 3 46 1 0 3 47 1 0 4 48 1 0 4 49 1 0 5 50 1 0 5 51 1 0 6 52 1 0 6 53 1 0 7 54 1 0 7 55 1 0 8 56 1 0 8 57 1 0 9 58 1 0 9 59 1 0 13 60 1 1 14 61 1 0 14 62 1 0 15 63 1 0 16 64 1 0 16 65 1 0 20 66 1 0 20 67 1 0 21 68 1 0 21 69 1 0 22 70 1 0 22 71 1 0 23 72 1 0 23 73 1 0 24 74 1 0 24 75 1 0 25 76 1 0 25 77 1 0 26 78 1 0 26 79 1 0 27 80 1 0 27 81 1 0 28 82 1 0 28 83 1 0 29 84 1 0 29 85 1 0 30 86 1 0 30 87 1 0 31 88 1 0 31 89 1 0 32 90 1 0 32 91 1 0 33 92 1 0 33 93 1 0 34 94 1 0 34 95 1 0 35 96 1 0 35 97 1 0 36 98 1 0 36 99 1 0 37100 1 0 37101 1 0 38102 1 0 39103 1 0 39104 1 0 39105 1 0 40106 1 0 40107 1 0 40108 1 0 M END