HMDB0006227 RDKit 3D 1-a,24R,25-Trihydroxyvitamin D2 76 78 0 0 0 0 0 0 0 0999 V2000 -4.1447 -0.7598 -2.0557 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0965 0.0395 -1.6717 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4001 0.0786 -0.2491 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4274 0.2105 0.6154 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0104 0.3405 0.2027 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0601 0.4226 1.1185 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4687 0.3787 2.5388 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2212 0.6808 3.3264 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0652 -0.2456 3.0166 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2134 -0.4486 1.5781 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1469 -1.8320 1.0813 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6614 0.5475 0.7891 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2328 0.2407 -0.5957 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2700 0.0388 -0.4426 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5348 -0.0001 1.0688 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7037 -0.8428 1.4057 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9897 -1.0232 2.8480 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9148 -0.1967 0.7806 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6084 -0.7438 -0.1816 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7967 -0.0170 -0.7338 C 0 0 1 0 0 0 0 0 0 0 0 0 5.5496 1.4611 -0.8153 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8433 -0.2387 0.1514 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1454 -0.5192 -2.1184 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0472 -0.2995 -3.1048 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3793 0.1940 -2.5921 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3964 -1.8863 -2.0207 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8096 0.0380 0.2106 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7106 0.7613 -0.7728 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.6975 2.1164 -0.3999 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.3711 0.5548 -2.2027 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9488 0.8751 -2.5924 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.7771 0.4866 -3.9134 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5803 -1.3838 -1.4224 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9113 -0.7836 -3.1108 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6330 0.2279 1.6817 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6818 0.4378 -0.8138 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2059 1.1577 2.8026 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9266 -0.5917 2.8191 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9233 1.7306 3.0321 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4477 0.7002 4.4044 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8287 0.2415 3.4770 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3066 -1.2062 3.5612 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2084 -1.8852 0.7554 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4658 -2.1355 0.2083 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0352 -2.6053 1.8737 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2131 1.5494 1.0559 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3631 1.1646 -1.2232 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7273 -0.6247 -1.0562 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6171 -0.8911 -0.9266 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8509 0.8647 -0.8746 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6851 1.0611 1.3652 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6105 -1.8270 0.9307 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2768 -1.6650 3.3960 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2033 -0.0574 3.3780 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9747 -1.5777 2.9165 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2304 0.7831 1.1521 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3023 -1.7131 -0.5545 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5300 1.6781 -1.1704 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7734 1.9889 0.1463 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2745 1.8945 -1.5538 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5618 -0.2585 1.0903 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5850 0.7070 -3.0357 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2757 -1.0949 -3.1049 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5116 -0.3324 -4.1321 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1166 1.0689 -3.2184 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9300 0.5713 -1.7088 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0557 -0.5081 -3.1611 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3904 -2.0140 -2.0053 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1039 -1.0207 0.3182 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8561 0.5106 1.2084 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7433 0.4012 -0.6003 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4573 2.6122 -0.7501 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6606 -0.4792 -2.4821 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0206 1.2235 -2.8034 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7884 1.9508 -2.4619 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3990 -0.2832 -4.1112 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 6 10 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 16 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 20 22 1 1 20 23 1 0 23 24 1 0 23 25 1 0 23 26 1 0 3 27 1 0 27 28 1 0 28 29 1 0 28 30 1 0 30 31 1 0 31 32 1 0 31 2 1 0 12 6 1 0 15 10 1 0 1 33 1 0 1 34 1 0 4 35 1 0 5 36 1 0 7 37 1 0 7 38 1 0 8 39 1 0 8 40 1 0 9 41 1 0 9 42 1 0 11 43 1 0 11 44 1 0 11 45 1 0 12 46 1 1 13 47 1 0 13 48 1 0 14 49 1 0 14 50 1 0 15 51 1 1 16 52 1 6 17 53 1 0 17 54 1 0 17 55 1 0 18 56 1 0 19 57 1 0 21 58 1 0 21 59 1 0 21 60 1 0 22 61 1 0 24 62 1 0 24 63 1 0 24 64 1 0 25 65 1 0 25 66 1 0 25 67 1 0 26 68 1 0 27 69 1 0 27 70 1 0 28 71 1 6 29 72 1 0 30 73 1 0 30 74 1 0 31 75 1 6 32 76 1 0 M END