HMDB0094548 RDKit 3D DG(i-24:0/i-16:0/0:0) 132131 0 0 0 0 0 0 0 0999 V2000 16.6655 1.5309 3.4185 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9602 0.7373 2.1860 C 0 0 0 0 0 0 0 0 0 0 0 0 18.2211 1.2992 1.5401 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7838 0.9186 1.2230 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5522 0.4204 1.9008 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3112 0.5835 1.0224 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4542 -0.1881 -0.2290 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3756 -0.1824 -1.2172 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0803 -0.8159 -0.9348 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2470 -0.3684 0.1776 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9152 -0.9642 0.3317 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8097 -0.7445 -0.5966 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9745 -1.1094 -2.0113 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7847 -1.0112 -2.8997 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6135 -1.8578 -2.7221 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7726 -1.8467 -1.5199 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1576 -0.5151 -1.1590 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2686 -0.0083 -2.2899 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1663 -0.9390 -2.6101 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1845 -1.3013 -1.5826 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2568 -0.3163 -1.0182 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8042 0.8899 -0.3315 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4631 1.6424 0.1845 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2607 1.9211 -1.0570 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8169 2.7434 -1.8738 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4565 1.2689 -1.2777 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2450 1.4613 -2.4135 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4701 0.5436 -2.2810 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.1466 0.5082 -3.6106 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1732 -0.4014 -3.7064 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2833 0.8637 -1.2001 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4598 0.0465 -0.0922 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8160 -1.0295 -0.1025 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3403 0.4061 1.0238 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3683 -0.5169 2.1795 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7815 -1.9080 1.9663 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0693 -2.2609 1.3880 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3494 -1.8705 1.9915 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7228 -0.4548 2.1131 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.0901 -0.3562 2.7951 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.1677 -1.0716 2.0328 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.5219 -0.9418 2.7294 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.9970 0.4620 2.8463 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.1865 1.1376 1.5062 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.2128 0.4069 0.6646 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.3996 1.0820 -0.6715 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.8750 2.5094 -0.3996 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.4271 0.3343 -1.4862 C 0 0 0 0 0 0 0 0 0 0 0 0 17.5993 1.8810 3.8848 H 0 0 0 0 0 0 0 0 0 0 0 0 16.0837 2.4640 3.1921 H 0 0 0 0 0 0 0 0 0 0 0 0 16.0762 0.9589 4.1638 H 0 0 0 0 0 0 0 0 0 0 0 0 17.1072 -0.3285 2.4192 H 0 0 0 0 0 0 0 0 0 0 0 0 19.0879 0.8914 2.0793 H 0 0 0 0 0 0 0 0 0 0 0 0 18.1921 2.3903 1.7045 H 0 0 0 0 0 0 0 0 0 0 0 0 18.2313 0.9974 0.4827 H 0 0 0 0 0 0 0 0 0 0 0 0 15.6935 1.9765 0.9339 H 0 0 0 0 0 0 0 0 0 0 0 0 16.0567 0.3111 0.3213 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6769 -0.6713 2.1649 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4365 0.9580 2.8527 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2839 1.6781 0.7251 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4570 0.3581 1.6313 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4451 0.1109 -0.7356 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7101 -1.2606 0.0894 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2025 0.9152 -1.5543 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7695 -0.6876 -2.1722 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5602 -0.9340 -1.9167 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3805 -1.9182 -0.6329 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1688 0.7508 0.2610 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8024 -0.6895 1.1476 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0925 -2.0969 0.4336 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5547 -0.7310 1.3998 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8768 -1.1834 -0.1521 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5589 0.3892 -0.5485 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6965 -0.2868 -2.4269 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5240 -2.0624 -2.1170 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1662 -1.1955 -3.9620 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4636 0.0843 -2.9789 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9451 -2.9474 -2.8633 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9706 -1.7126 -3.6700 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8737 -2.5327 -1.7925 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1933 -2.3376 -0.6642 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6081 -0.6360 -0.2210 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9557 0.2338 -1.0136 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9622 -0.0255 -3.2072 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0409 1.0283 -2.1394 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5641 -1.8477 -3.1395 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5740 -0.4287 -3.4501 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6676 -1.8548 -0.7138 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5515 -2.1523 -2.0340 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4484 0.1074 -1.8210 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4464 -0.8534 -0.2909 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1704 1.6061 -1.1269 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5139 0.7157 0.4713 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0125 0.9531 0.8395 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1844 2.5806 0.6623 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7482 1.2815 -3.3744 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6681 2.5039 -2.4404 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0322 -0.4859 -2.0964 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3545 0.2021 -4.3554 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4634 1.5156 -3.9638 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8300 -1.3279 -3.6164 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3864 0.6631 0.6583 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9792 1.4062 1.4084 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8599 -0.0713 3.0637 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2588 -0.5332 2.5415 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6578 -2.5318 2.9253 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9818 -2.3921 1.3152 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0600 -2.0600 0.2543 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0922 -3.4110 1.3617 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1585 -2.3698 1.3765 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5064 -2.3423 3.0108 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8891 0.0597 1.1314 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0779 0.2098 2.6876 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.3870 0.7145 2.8813 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0305 -0.7959 3.8166 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.9744 -2.1865 2.0569 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.2118 -0.8037 0.9767 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.2228 -1.6056 2.2198 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.3747 -1.3823 3.7561 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.9391 0.4541 3.4374 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.2742 1.0539 3.4303 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.4930 2.1837 1.6992 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.2214 1.1683 0.9729 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.2029 0.5308 1.1955 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.0289 -0.6650 0.6078 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.4746 1.1582 -1.2512 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.9960 3.1672 -0.2831 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.4796 2.5835 0.5119 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.4135 2.8549 -1.3021 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.8676 -0.4793 -0.8785 H 0 0 0 0 0 0 0 0 0 0 0 0 -17.1965 1.0516 -1.8391 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.9200 -0.1521 -2.3389 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 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 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 2 0 24 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 28 31 1 0 31 32 1 0 32 33 2 0 32 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 46 47 1 0 46 48 1 0 1 49 1 0 1 50 1 0 1 51 1 0 2 52 1 0 3 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 15 78 1 0 15 79 1 0 16 80 1 0 16 81 1 0 17 82 1 0 17 83 1 0 18 84 1 0 18 85 1 0 19 86 1 0 19 87 1 0 20 88 1 0 20 89 1 0 21 90 1 0 21 91 1 0 22 92 1 0 22 93 1 0 23 94 1 0 23 95 1 0 27 96 1 0 27 97 1 0 28 98 1 1 29 99 1 0 29100 1 0 30101 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 45125 1 0 46126 1 0 47127 1 0 47128 1 0 47129 1 0 48130 1 0 48131 1 0 48132 1 0 M END