HMDB0094519 RDKit 3D DG(i-22:0/0:0/a-25:0) 153152 0 0 0 0 0 0 0 0999 V2000 -12.6631 3.0453 1.1503 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.5280 1.7766 1.1470 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.7790 2.0006 0.3276 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.4982 3.1867 1.0044 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.5731 2.3034 -1.0811 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.9566 1.3933 -2.0413 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.6674 0.1687 -2.4426 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.0134 -0.8966 -1.5279 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.0437 -1.6732 -0.7632 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.0260 -2.5108 -1.4062 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.0003 -1.8415 -2.2670 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.0058 -2.7939 -2.8265 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1963 -3.6761 -2.0207 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1909 -3.3892 -1.0201 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3740 -2.7394 0.2675 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7945 -1.3508 0.4467 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9034 -0.3205 -0.1634 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4718 -0.3352 0.3730 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4940 -0.0768 1.8116 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2852 0.0169 2.6328 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3356 -1.0847 2.7692 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5077 -1.5313 1.6173 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6129 -0.3942 1.1588 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6673 -0.7451 0.0462 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8671 0.4907 -0.2256 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2412 1.5675 0.3005 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7336 0.5278 -1.0235 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0107 1.7322 -1.2533 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5492 2.3735 -0.0438 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1496 3.6156 -0.3715 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5843 1.6171 0.7233 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8033 1.5572 -0.0015 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9402 0.9071 0.4345 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8815 0.3003 1.5563 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2224 0.8916 -0.3437 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0872 2.0519 0.1603 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4144 1.8654 1.6147 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2424 0.6587 1.9127 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6397 0.7202 1.2721 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3460 1.8890 1.8431 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7000 2.1990 1.4213 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8610 1.3169 1.5859 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1973 0.8255 2.9477 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2699 -0.2184 3.5014 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3917 -1.5021 2.6546 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7796 -2.0684 2.7886 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9763 -3.2888 1.9411 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8138 -2.9770 0.4798 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8637 -1.9264 0.0969 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7415 -1.5641 -1.3720 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8319 -0.5160 -1.6465 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7141 -0.1310 -3.0871 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7450 0.9104 -3.4712 C 0 0 0 0 0 0 0 0 0 0 0 0 17.1306 0.3572 -3.2381 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5546 1.2098 -4.9633 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.8411 2.9127 1.8885 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.3052 3.2961 0.1350 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.2493 3.9147 1.4940 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.8547 1.6376 2.1959 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.9326 0.9070 0.8634 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.4372 1.1383 0.5506 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.2255 4.1187 0.4195 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.1449 3.3404 2.0201 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.5919 3.1021 0.9125 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.6173 2.5420 -1.5078 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.0973 3.3524 -1.1763 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.9003 1.1003 -1.7891 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.7987 1.9884 -3.0093 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.7265 0.5990 -2.7810 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.3346 -0.1747 -3.4678 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.9017 -0.5764 -0.8942 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.5593 -1.6925 -2.1906 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.6772 -2.3990 -0.1152 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.5322 -1.0816 0.0513 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.4959 -3.3565 -2.0141 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.4261 -3.1119 -0.6450 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.5928 -1.4982 -3.2191 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.6225 -0.9284 -1.8140 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3587 -2.1863 -3.5722 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.6072 -3.4527 -3.5721 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9855 -4.3464 -1.4310 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8203 -4.5566 -2.7092 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6939 -4.4372 -0.7985 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2343 -2.9227 -1.5395 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4695 -2.9918 0.9289 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1739 -3.3707 0.8307 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8711 -1.1518 1.5927 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8309 -1.1834 0.1541 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2917 0.7013 0.0467 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8350 -0.3908 -1.2593 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9830 0.5577 -0.1302 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9415 -1.2155 -0.0026 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1978 -0.7734 2.3736 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0415 0.9225 1.9473 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6373 0.3875 3.6621 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6948 0.9376 2.2830 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7854 -2.0021 3.2607 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5822 -0.7598 3.5739 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7799 -2.3011 2.0584 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9871 -2.0557 0.8099 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0157 -0.0026 2.0056 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2816 0.4724 0.8659 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0318 -1.5985 0.3510 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2066 -1.0790 -0.8743 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8617 1.4191 -1.8931 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6197 2.4695 -1.8250 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3001 2.6216 0.6641 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5532 4.0375 -1.0595 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2933 0.6225 1.0710 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7696 2.2336 1.6617 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9980 1.0310 -1.4173 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7385 -0.0574 -0.1796 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4918 2.9944 0.0361 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9919 2.0391 -0.4862 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8436 2.8121 2.0506 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4400 1.7593 2.1626 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7538 -0.2417 1.5195 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3615 0.5029 3.0033 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5033 0.8650 0.1874 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0992 -0.2481 1.5124 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7118 2.7975 1.4711 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1656 1.9886 2.9542 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9563 3.2743 1.7479 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6330 2.3844 0.2709 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7695 1.8908 1.2268 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7695 0.4856 0.8394 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0665 1.7187 3.6447 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2323 0.5307 3.0828 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6638 -0.4930 4.5052 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2326 0.0393 3.6072 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6717 -2.2187 3.0685 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1752 -1.3127 1.6112 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5906 -1.3431 2.6836 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9091 -2.4421 3.8708 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2328 -4.0890 2.1815 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9821 -3.7542 2.1024 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0284 -3.9209 -0.1113 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8080 -2.6222 0.2699 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7927 -1.0162 0.7153 H 0 0 0 0 0 0 0 0 0 0 0 0 14.8666 -2.3547 0.2655 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8641 -2.4492 -2.0125 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7978 -1.0680 -1.6022 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6873 0.3726 -1.0120 H 0 0 0 0 0 0 0 0 0 0 0 0 15.8282 -0.9654 -1.4329 H 0 0 0 0 0 0 0 0 0 0 0 0 14.8446 -1.0394 -3.7218 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7142 0.2823 -3.2795 H 0 0 0 0 0 0 0 0 0 0 0 0 15.5612 1.8151 -2.8750 H 0 0 0 0 0 0 0 0 0 0 0 0 17.3275 0.2991 -2.1463 H 0 0 0 0 0 0 0 0 0 0 0 0 17.8882 0.9654 -3.7730 H 0 0 0 0 0 0 0 0 0 0 0 0 17.1542 -0.6744 -3.6473 H 0 0 0 0 0 0 0 0 0 0 0 0 16.5565 1.3867 -5.4168 H 0 0 0 0 0 0 0 0 0 0 0 0 15.0555 0.3404 -5.4188 H 0 0 0 0 0 0 0 0 0 0 0 0 14.8958 2.0755 -5.0833 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 3 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 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 2 0 25 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 29 31 1 0 31 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 48 49 1 0 49 50 1 0 50 51 1 0 51 52 1 0 52 53 1 0 53 54 1 0 53 55 1 0 1 56 1 0 1 57 1 0 1 58 1 0 2 59 1 0 2 60 1 0 3 61 1 0 4 62 1 0 4 63 1 0 4 64 1 0 5 65 1 0 5 66 1 0 6 67 1 0 6 68 1 0 7 69 1 0 7 70 1 0 8 71 1 0 8 72 1 0 9 73 1 0 9 74 1 0 10 75 1 0 10 76 1 0 11 77 1 0 11 78 1 0 12 79 1 0 12 80 1 0 13 81 1 0 13 82 1 0 14 83 1 0 14 84 1 0 15 85 1 0 15 86 1 0 16 87 1 0 16 88 1 0 17 89 1 0 17 90 1 0 18 91 1 0 18 92 1 0 19 93 1 0 19 94 1 0 20 95 1 0 20 96 1 0 21 97 1 0 21 98 1 0 22 99 1 0 22100 1 0 23101 1 0 23102 1 0 24103 1 0 24104 1 0 28105 1 0 28106 1 0 29107 1 1 30108 1 0 31109 1 0 31110 1 0 35111 1 0 35112 1 0 36113 1 0 36114 1 0 37115 1 0 37116 1 0 38117 1 0 38118 1 0 39119 1 0 39120 1 0 40121 1 0 40122 1 0 41123 1 0 41124 1 0 42125 1 0 42126 1 0 43127 1 0 43128 1 0 44129 1 0 44130 1 0 45131 1 0 45132 1 0 46133 1 0 46134 1 0 47135 1 0 47136 1 0 48137 1 0 48138 1 0 49139 1 0 49140 1 0 50141 1 0 50142 1 0 51143 1 0 51144 1 0 52145 1 0 52146 1 0 53147 1 0 54148 1 0 54149 1 0 54150 1 0 55151 1 0 55152 1 0 55153 1 0 M END