HMDB0001165 RDKit 3D Keratan 114117 0 0 0 0 0 0 0 0999 V2000 -2.9970 -0.8140 4.6089 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3549 0.2641 3.6558 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6678 1.3179 3.6798 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4096 0.1743 2.7357 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7697 1.2213 1.7999 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.1655 1.7449 2.0914 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.1475 3.0409 2.5573 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0526 1.5478 0.9056 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4387 2.0238 -0.3787 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.4664 3.5478 -0.4801 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7717 3.9426 -0.2738 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.0202 5.5827 -0.3417 S 0 0 0 0 0 6 0 0 0 0 0 0 -8.3380 5.9731 -1.7416 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.1964 5.8968 0.5594 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6918 6.4152 0.2587 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1588 1.5316 -0.5725 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7751 0.6280 0.4179 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4951 0.2306 0.1050 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3559 -1.1195 -0.1499 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.1133 -1.4470 -1.5807 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9854 -0.8562 -2.1427 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9081 -2.9405 -1.6803 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7802 -3.2465 -3.1677 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7721 -2.4973 -3.7450 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5936 -2.7981 -5.3657 S 0 0 0 0 0 6 0 0 0 0 0 0 -1.5472 -4.2689 -5.6598 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3247 -2.2017 -5.9115 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9129 -2.1872 -6.2485 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7067 -3.2461 -1.1004 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3449 -2.5247 0.0114 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3685 -1.6371 -0.3611 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9020 -1.9947 0.1445 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3816 -0.9823 1.1026 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5879 -1.5856 2.5087 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6625 -0.5734 3.4621 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8772 -1.2751 4.9597 S 0 0 0 0 0 6 0 0 0 0 0 0 2.7040 -0.3818 5.8494 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5219 -1.4941 5.5545 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5930 -2.7796 4.7609 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4068 -0.1697 0.7688 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9419 -0.2879 -0.5073 C 0 0 1 0 0 0 0 0 0 0 0 0 4.1822 0.3556 -0.5821 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1835 1.4842 -1.3621 C 0 0 1 0 0 0 0 0 0 0 0 0 4.4417 2.6807 -0.4596 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7930 2.4274 0.7459 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9069 2.8665 -0.1690 C 0 0 1 0 0 0 0 0 0 0 0 0 6.2806 2.0614 1.0590 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5647 2.3603 1.4992 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0134 1.5007 2.8389 S 0 0 0 0 0 6 0 0 0 0 0 0 8.0564 0.0457 2.4653 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0699 1.6540 3.9897 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5813 1.9524 3.2571 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7290 2.6602 -1.2288 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5712 1.5063 -1.9500 C 0 0 1 0 0 0 0 0 0 0 0 0 7.0097 0.3726 -1.3048 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1596 1.4151 -2.4827 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9843 2.5724 -3.2801 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0819 -1.6841 -0.9706 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5818 -1.6691 -2.3483 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7477 -2.2952 -2.7883 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1758 -2.2292 -4.2025 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4579 -2.9333 -1.9727 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7354 -2.3132 -1.0401 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9222 -3.6896 -1.2218 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4544 -1.8584 0.7586 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.1185 -2.8873 1.4596 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0430 -0.6459 5.1079 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0791 -1.7920 4.0838 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7688 -0.8811 5.4318 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9776 -0.7236 2.7276 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0061 2.0172 1.9409 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5806 1.1123 2.9108 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1299 3.0545 3.5456 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3969 0.5005 0.7840 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9989 2.1421 1.0540 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0671 1.6584 -1.2140 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1134 3.8817 -1.4789 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7464 3.9494 0.2640 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6107 6.3297 1.2207 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5187 -0.1904 0.4202 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4135 -1.5253 0.0470 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0071 -1.1459 -2.2158 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1785 0.0153 -2.5748 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7733 -3.4697 -1.2364 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5949 -4.3247 -3.3371 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7281 -2.9965 -3.6648 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6714 -2.8382 -6.1761 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8874 -3.3169 0.7125 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7162 -2.9452 0.7468 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4955 -0.2791 1.2831 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7091 -2.2164 2.7778 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4625 -2.2609 2.5149 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5431 -2.6801 5.0068 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2487 0.2663 -1.1683 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1685 1.6269 -1.7840 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9728 3.5778 -0.9056 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7584 3.2096 1.3315 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0252 3.9441 0.1340 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5756 2.2236 1.8923 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2043 0.9669 0.8069 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1504 1.7951 2.4859 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2204 1.6107 -2.8697 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5233 -0.4424 -1.4874 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9589 0.5732 -3.1282 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4705 2.5102 -4.1281 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8290 -2.2809 -0.4087 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0013 -1.1417 -3.0400 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4743 -3.2254 -4.6166 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3232 -1.8604 -4.8362 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9775 -1.4720 -4.3507 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2583 -1.9011 -1.9853 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0337 -4.0929 -1.3082 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9976 -1.1542 1.5169 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4173 -3.2928 2.0552 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 6 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 2 0 12 15 1 0 9 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 20 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 2 0 25 27 2 0 25 28 1 0 22 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 2 0 36 38 2 0 36 39 1 0 33 40 1 0 40 41 1 0 41 42 1 0 42 43 1 0 43 44 1 0 44 45 1 0 44 46 1 0 46 47 1 0 47 48 1 0 48 49 1 0 49 50 2 0 49 51 2 0 49 52 1 0 46 53 1 0 53 54 1 0 54 55 1 0 54 56 1 0 56 57 1 0 41 58 1 0 58 59 1 0 59 60 1 0 60 61 1 0 60 62 2 0 58 63 1 0 63 64 1 0 30 65 1 0 65 66 1 0 17 5 1 0 65 19 1 0 63 32 1 0 56 43 1 0 1 67 1 0 1 68 1 0 1 69 1 0 4 70 1 0 5 71 1 6 6 72 1 1 7 73 1 0 8 74 1 0 8 75 1 0 9 76 1 6 10 77 1 0 10 78 1 0 15 79 1 0 17 80 1 1 19 81 1 1 20 82 1 6 21 83 1 0 22 84 1 1 23 85 1 0 23 86 1 0 28 87 1 0 30 88 1 1 32 89 1 1 33 90 1 1 34 91 1 0 34 92 1 0 39 93 1 0 41 94 1 6 43 95 1 6 44 96 1 6 45 97 1 0 46 98 1 1 47 99 1 0 47100 1 0 52101 1 0 54102 1 6 55103 1 0 56104 1 6 57105 1 0 58106 1 1 59107 1 0 61108 1 0 61109 1 0 61110 1 0 63111 1 6 64112 1 0 65113 1 1 66114 1 0 M END