HMDB0110079 RDKit 3D TG(i-19:0/15:0/8:0) 137136 0 0 0 0 0 0 0 0999 V2000 0.5464 -1.1608 4.6575 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3168 -1.3897 5.9010 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6663 -0.0400 6.4343 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4130 0.7442 5.3949 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6759 0.0409 5.0311 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4728 0.7968 3.9782 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6811 0.9621 2.7084 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4877 1.6913 1.6988 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7872 1.2050 1.2487 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9195 -0.1058 0.5794 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6198 -1.3407 1.3593 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8611 -2.5194 0.4184 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6048 -3.8297 1.1182 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2207 -3.9690 1.6452 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1473 -3.9047 0.6536 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9458 -3.8769 1.0903 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2881 -3.8712 -0.7228 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1328 -3.8073 -1.5597 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1247 -2.5276 -2.3688 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0123 -2.4685 -3.2113 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2136 -1.3397 -4.0522 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6758 -0.4775 -3.9494 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3412 -1.2256 -4.9306 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2933 -0.3057 -6.0861 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3309 -0.6600 -7.1355 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1242 -0.6256 -6.9320 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6823 0.7580 -6.6684 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1711 0.6570 -6.4969 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6165 -0.2167 -5.3595 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1270 -5.0180 -2.4428 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0028 -5.0583 -3.2909 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2596 -5.1268 -2.7571 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4044 -5.1588 -1.5137 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4609 -5.1619 -3.5953 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4880 -4.1257 -3.3042 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0507 -4.1223 -1.9272 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0887 -2.9893 -1.8157 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5950 -3.0081 -0.3841 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6174 -1.9194 -0.1722 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0697 -0.5570 -0.4563 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8844 -0.1823 0.3994 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3921 1.2051 0.0330 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1979 1.6100 0.8653 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7704 2.9945 0.4311 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5654 3.4704 1.2241 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1477 4.8500 0.7755 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0436 5.3603 1.5268 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4239 6.7385 1.0404 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6326 7.2642 1.7935 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8317 6.3857 1.6218 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9946 8.6556 1.3398 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1897 -0.2839 4.9031 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1568 -2.0661 4.5098 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0783 -0.9077 3.7993 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3331 -1.9605 6.6230 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1625 -2.0332 5.6358 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3611 -0.2166 7.3044 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2120 0.5065 6.8339 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7502 0.9312 4.5193 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6074 1.7511 5.8237 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4473 -0.9505 4.5792 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3075 -0.0516 5.9215 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3866 0.2202 3.7634 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7860 1.7914 4.3286 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8190 1.7039 2.9631 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1659 0.0607 2.4216 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5860 2.7605 2.1276 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8716 1.9082 0.7672 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1794 1.9809 0.5020 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5561 1.1811 2.1037 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2286 -0.0416 -0.3386 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9351 -0.1984 0.0693 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3412 -1.3711 2.2105 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6359 -1.3477 1.7745 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2872 -2.4073 -0.5136 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9367 -2.4928 0.1575 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3471 -3.9597 1.9076 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7741 -4.6277 0.3717 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0182 -3.2970 2.5240 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1618 -5.0021 2.1029 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2417 -3.7691 -0.9106 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0243 -1.6371 -1.6820 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0321 -2.3675 -2.9596 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2913 -0.9628 -4.3215 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6662 -2.2331 -5.3566 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3416 -0.3138 -6.5397 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1864 0.7751 -5.7553 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5488 0.0100 -8.0335 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5620 -1.6984 -7.5742 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5556 -1.3628 -6.2492 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5797 -0.9187 -7.9444 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1976 1.2628 -5.8311 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5257 1.3926 -7.5909 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6109 0.1976 -7.4308 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6306 1.6600 -6.3517 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4153 -1.3022 -5.5258 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2871 0.1171 -4.3632 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7421 -0.1526 -5.3257 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0257 -4.9086 -3.1191 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2494 -5.9543 -1.8563 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1334 -4.9940 -4.6623 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9039 -6.1931 -3.6200 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3351 -4.3092 -4.0248 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0694 -3.1364 -3.5868 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6309 -5.0678 -1.7711 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3357 -4.0620 -1.1032 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9289 -3.2899 -2.4742 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6128 -2.0533 -2.0982 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1224 -3.9726 -0.2368 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7846 -2.9849 0.3467 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9556 -1.9858 0.8954 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4788 -2.1229 -0.8289 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8806 0.1930 -0.2226 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8174 -0.5139 -1.5313 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0663 -0.9232 0.3006 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1971 -0.1835 1.4698 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2465 1.9150 0.2192 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1520 1.2675 -1.0319 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4258 1.5668 1.9475 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3837 0.8946 0.6430 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6149 3.7058 0.5121 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4777 2.9568 -0.6364 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9150 3.5791 2.2900 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7526 2.7512 1.2296 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9125 4.7842 -0.3207 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9750 5.5804 0.8862 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1617 5.3395 2.6064 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9050 4.6910 1.2541 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7615 6.6296 -0.0288 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3926 7.4645 1.0432 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4016 7.3323 2.8781 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2425 6.4353 0.5775 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6872 5.3544 1.9746 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6394 6.8233 2.2563 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8214 9.0055 2.0059 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4266 8.6222 0.3136 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1558 9.3757 1.4186 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 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 15 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 2 0 21 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 18 30 1 0 30 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 47 48 1 0 48 49 1 0 49 50 1 0 49 51 1 0 1 52 1 0 1 53 1 0 1 54 1 0 2 55 1 0 2 56 1 0 3 57 1 0 3 58 1 0 4 59 1 0 4 60 1 0 5 61 1 0 5 62 1 0 6 63 1 0 6 64 1 0 7 65 1 0 7 66 1 0 8 67 1 0 8 68 1 0 9 69 1 0 9 70 1 0 10 71 1 0 10 72 1 0 11 73 1 0 11 74 1 0 12 75 1 0 12 76 1 0 13 77 1 0 13 78 1 0 14 79 1 0 14 80 1 0 18 81 1 1 19 82 1 0 19 83 1 0 23 84 1 0 23 85 1 0 24 86 1 0 24 87 1 0 25 88 1 0 25 89 1 0 26 90 1 0 26 91 1 0 27 92 1 0 27 93 1 0 28 94 1 0 28 95 1 0 29 96 1 0 29 97 1 0 29 98 1 0 30 99 1 0 30100 1 0 34101 1 0 34102 1 0 35103 1 0 35104 1 0 36105 1 0 36106 1 0 37107 1 0 37108 1 0 38109 1 0 38110 1 0 39111 1 0 39112 1 0 40113 1 0 40114 1 0 41115 1 0 41116 1 0 42117 1 0 42118 1 0 43119 1 0 43120 1 0 44121 1 0 44122 1 0 45123 1 0 45124 1 0 46125 1 0 46126 1 0 47127 1 0 47128 1 0 48129 1 0 48130 1 0 49131 1 0 50132 1 0 50133 1 0 50134 1 0 51135 1 0 51136 1 0 51137 1 0 M END