HMDB0069930 RDKit 3D TG(i-24:0/12:0/16:0) 167166 0 0 0 0 0 0 0 0999 V2000 7.9414 -0.0755 4.3156 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4341 -0.0723 4.1681 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0331 0.4909 2.8248 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5325 0.5108 2.6554 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9126 -0.8672 2.7494 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4183 -0.6984 2.5756 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6678 -1.9797 2.6579 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0118 -3.0160 1.6334 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1855 -4.2731 1.8854 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2828 -4.0509 1.8322 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8356 -3.5668 0.5342 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3460 -3.4013 0.7580 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9675 -2.9294 -0.5387 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4479 -2.7107 -0.3974 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7858 -1.6721 0.6477 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2069 -0.3310 0.2836 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6468 -0.1711 -0.8132 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3154 0.6747 1.1782 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8689 1.9561 1.1123 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4085 2.2614 1.1591 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6686 1.9297 -0.0773 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3835 2.5308 -0.1387 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1038 3.8719 -0.1814 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0928 4.6532 -0.1743 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2657 4.4356 -0.2344 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3607 3.4817 0.0687 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4593 2.3109 -0.8417 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7090 2.6906 -2.2854 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7555 1.4406 -3.1551 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8093 0.4887 -2.7248 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8806 -0.7631 -3.5603 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5898 -1.5166 -3.5318 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5805 -2.8006 -4.2927 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9038 -2.6856 -5.7473 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9156 -1.7427 -6.4333 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3013 -1.7056 -7.8793 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4422 -0.7974 -8.7180 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5316 0.6358 -8.2539 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6899 1.5701 -9.0774 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7838 2.9839 -8.6209 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4713 3.3106 -7.2286 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8420 3.0732 -6.6158 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3514 1.6805 -6.4693 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7094 1.8085 -5.7552 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3294 0.4469 -5.5571 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4427 -0.4437 -4.7247 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7064 -0.1600 -6.8759 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7513 1.8014 2.3284 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2855 2.6251 3.3164 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4280 3.8591 3.2486 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5965 2.0325 4.4858 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1938 3.0341 5.5100 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5534 2.3722 6.6245 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2652 1.2919 7.3382 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5228 0.6788 8.4402 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0969 -0.3659 9.2632 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5274 -1.6486 8.6969 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5694 -1.6811 7.6453 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8548 -1.0347 8.0872 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9230 -1.0632 7.0506 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5984 -0.3727 5.7679 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3475 0.8592 3.8662 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2234 -0.0160 5.4023 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4234 -0.9220 3.8118 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0310 0.6117 4.9469 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0834 -1.1082 4.2809 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3907 1.5241 2.7811 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4704 -0.0700 1.9888 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0499 1.1939 3.3885 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3192 0.9406 1.6475 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3583 -1.4666 1.9261 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1435 -1.2648 3.7582 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0702 -0.0675 3.4225 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2420 -0.1247 1.6621 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7019 -2.4540 3.6560 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5784 -1.7252 2.5022 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8601 -2.7280 0.5980 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0771 -3.3400 1.7220 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4598 -5.0504 1.1438 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4456 -4.6207 2.9012 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7629 -5.0462 2.0361 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6565 -3.3971 2.6540 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7299 -4.3363 -0.2703 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4714 -2.5732 0.2526 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5378 -2.6438 1.5256 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8165 -4.3503 1.0749 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4553 -2.0871 -0.9821 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8631 -3.7737 -1.2847 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9597 -3.6531 -0.1392 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8282 -2.3390 -1.3758 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8873 -1.5665 0.7032 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4301 -1.9087 1.6502 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2331 2.4114 0.1158 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4325 2.6411 1.8415 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3867 3.4104 1.3049 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2717 2.1245 -0.9630 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4131 0.8221 -0.0829 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4958 4.9635 -1.1826 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3049 5.2461 0.5528 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3565 4.0182 -0.0025 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3412 3.1681 1.1559 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4034 1.7555 -0.5029 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5858 1.6710 -0.7453 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9017 3.3288 -2.6687 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7086 3.1615 -2.3491 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7840 0.9432 -3.1962 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9793 1.7953 -4.1812 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8171 0.9774 -2.8043 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6980 0.1446 -1.6729 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7056 -1.4141 -3.2191 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1574 -0.4262 -4.5879 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3656 -1.7697 -2.4722 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7242 -0.8973 -3.8701 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5268 -3.2027 -4.2136 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1923 -3.5927 -3.7909 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9350 -2.4070 -5.9564 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7401 -3.6867 -6.2276 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8849 -2.0964 -6.3149 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0130 -0.7267 -5.9709 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3696 -1.4267 -8.0280 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2328 -2.7596 -8.2527 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3784 -1.1191 -8.6896 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7560 -0.8523 -9.7732 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2873 0.7158 -7.1689 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6052 0.9336 -8.3442 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3380 1.2373 -9.1731 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1652 1.5604 -10.1320 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1358 3.5851 -9.3362 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8390 3.3281 -8.8829 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2605 2.7878 -6.5783 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6698 4.4353 -7.1033 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8313 3.5004 -5.5458 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6477 3.7254 -7.0921 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4504 1.1155 -7.3743 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7029 1.1366 -5.7426 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3531 2.4408 -6.3916 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5023 2.3232 -4.8007 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2740 0.5883 -4.9693 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6719 -0.9295 -5.3672 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9792 0.1461 -3.9114 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0818 -1.2216 -4.2269 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9261 0.6611 -7.6074 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8786 -0.8023 -7.2155 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6772 -0.7062 -6.7667 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2983 1.4720 4.1617 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3741 1.3614 4.9553 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4574 3.8410 5.1067 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0910 3.5198 5.9884 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4794 1.8484 6.2502 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9122 3.0958 7.3921 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5591 0.5992 6.5602 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1472 1.7907 7.7842 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5151 0.2804 8.0693 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8606 1.5419 9.1041 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6564 -0.6320 10.0945 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9482 0.0597 9.9095 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3710 -2.2365 8.3327 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9003 -2.2856 9.5491 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2446 -1.4874 6.6319 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8679 -2.8094 7.5840 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7019 -0.0079 8.4776 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2120 -1.6462 8.9662 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1897 -2.1367 6.8418 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8218 -0.5497 7.4934 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6638 0.7261 5.8293 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3035 -0.7039 4.9492 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5956 -0.6480 5.3831 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 1 0 16 17 2 0 16 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 2 0 23 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 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 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 45 47 1 0 20 48 1 0 48 49 1 0 49 50 2 0 49 51 1 0 51 52 1 0 52 53 1 0 53 54 1 0 54 55 1 0 55 56 1 0 56 57 1 0 57 58 1 0 58 59 1 0 59 60 1 0 60 61 1 0 1 62 1 0 1 63 1 0 1 64 1 0 2 65 1 0 2 66 1 0 3 67 1 0 3 68 1 0 4 69 1 0 4 70 1 0 5 71 1 0 5 72 1 0 6 73 1 0 6 74 1 0 7 75 1 0 7 76 1 0 8 77 1 0 8 78 1 0 9 79 1 0 9 80 1 0 10 81 1 0 10 82 1 0 11 83 1 0 11 84 1 0 12 85 1 0 12 86 1 0 13 87 1 0 13 88 1 0 14 89 1 0 14 90 1 0 15 91 1 0 15 92 1 0 19 93 1 0 19 94 1 0 20 95 1 1 21 96 1 0 21 97 1 0 25 98 1 0 25 99 1 0 26100 1 0 26101 1 0 27102 1 0 27103 1 0 28104 1 0 28105 1 0 29106 1 0 29107 1 0 30108 1 0 30109 1 0 31110 1 0 31111 1 0 32112 1 0 32113 1 0 33114 1 0 33115 1 0 34116 1 0 34117 1 0 35118 1 0 35119 1 0 36120 1 0 36121 1 0 37122 1 0 37123 1 0 38124 1 0 38125 1 0 39126 1 0 39127 1 0 40128 1 0 40129 1 0 41130 1 0 41131 1 0 42132 1 0 42133 1 0 43134 1 0 43135 1 0 44136 1 0 44137 1 0 45138 1 0 46139 1 0 46140 1 0 46141 1 0 47142 1 0 47143 1 0 47144 1 0 51145 1 0 51146 1 0 52147 1 0 52148 1 0 53149 1 0 53150 1 0 54151 1 0 54152 1 0 55153 1 0 55154 1 0 56155 1 0 56156 1 0 57157 1 0 57158 1 0 58159 1 0 58160 1 0 59161 1 0 59162 1 0 60163 1 0 60164 1 0 61165 1 0 61166 1 0 61167 1 0 M END