HMDB0093126 RDKit 3D DG(i-12:0/0:0/22:0) 114113 0 0 0 0 0 0 0 0999 V2000 13.7569 1.0985 -3.0686 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8284 2.2152 -2.7116 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7305 1.8049 -1.7585 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8611 0.6983 -2.3579 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7928 0.3459 -1.3421 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8610 -0.7255 -1.7908 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0662 -0.4639 -3.0077 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1894 0.6992 -3.1161 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0748 0.9383 -2.1781 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4271 1.2145 -0.7468 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1509 1.4703 0.0670 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5580 1.8061 1.4786 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3098 0.7268 2.1506 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7043 -0.6097 2.3180 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 -0.7971 3.1270 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2169 -0.1517 2.7316 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1133 -0.4854 3.7363 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7984 -1.8959 3.9091 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3226 -2.7445 2.8137 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0589 -2.4488 2.1292 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1058 -1.2043 1.3559 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5332 -1.2363 0.8384 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8612 -0.2961 0.0804 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4357 -2.1994 1.1518 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7746 -2.2508 0.6947 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3841 -3.4735 1.3042 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.7242 -4.6192 0.8820 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8532 -3.6414 1.0860 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6100 -2.5321 1.4306 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6634 -1.8991 2.6575 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9237 -2.4081 3.5575 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.5121 -0.7135 2.9186 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2635 0.4412 1.9976 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5299 0.1000 0.5532 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9430 -0.3610 0.3345 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9942 0.6235 0.6936 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9400 1.8992 -0.1043 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0958 1.6535 -1.5860 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4136 0.9830 -1.8990 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.5933 0.7218 -3.3674 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.5653 1.9688 -4.1898 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.8214 -0.1240 -3.5684 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8295 0.3207 -2.2599 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5634 0.6425 -4.0545 H 0 0 0 0 0 0 0 0 0 0 0 0 14.7933 1.5139 -3.1289 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4038 3.0447 -2.2732 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3963 2.6056 -3.6652 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1151 2.6878 -1.5286 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1981 1.4729 -0.8076 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4518 1.0814 -3.3032 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4984 -0.1795 -2.5565 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3057 1.2530 -0.9474 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3598 -0.0842 -0.4608 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5497 -1.6167 -2.0932 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2763 -1.1546 -0.9888 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7141 -0.5101 -3.9463 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4118 -1.3888 -3.1495 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8039 0.6982 -4.2040 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7910 1.6781 -3.1223 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3920 0.0219 -2.1922 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3668 1.7431 -2.5567 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1057 2.1023 -0.6547 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9244 0.3540 -0.2791 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5733 0.5265 0.0959 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5149 2.2230 -0.3954 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8241 2.3606 2.0615 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3687 2.6386 1.3097 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7138 1.1120 3.1594 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2941 0.5628 1.6034 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5900 -1.0345 1.2628 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5173 -1.2544 2.8050 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7808 -0.5095 4.1978 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2626 -1.9068 3.2667 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3189 0.9460 2.8292 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9118 -0.3603 1.6993 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6120 -0.1593 4.7311 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3239 0.2489 3.6248 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6905 -2.3787 4.4459 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0202 -1.9474 4.7519 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0928 -2.9321 2.0156 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2008 -3.7927 3.2576 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1131 -3.3009 1.3866 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8453 -2.5771 2.8128 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0619 -0.2538 1.8288 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5445 -1.1986 0.4262 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2980 -1.3173 0.9887 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8268 -2.3386 -0.4252 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1568 -3.3851 2.4172 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2278 -5.0807 1.5791 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1480 -4.5713 1.6206 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0531 -3.8538 0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5672 -1.0488 2.9234 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3141 -0.4042 3.9799 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8129 1.3150 2.3464 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1816 0.7005 2.0777 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2994 1.0287 -0.0366 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8264 -0.6491 0.2009 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0909 -1.2781 0.9265 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0096 -0.6643 -0.7365 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9809 0.1797 0.6083 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8585 0.9248 1.7567 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0230 2.4689 0.0299 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7910 2.5334 0.2163 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1218 2.6626 -2.0631 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2643 1.1076 -2.0265 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.2793 1.6083 -1.5756 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.4989 0.0384 -1.3211 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7102 0.1044 -3.6898 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.3156 2.7234 -3.8607 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.7165 1.6744 -5.2526 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5635 2.4067 -4.1185 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.1588 -0.1418 -4.6225 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.5477 -1.1759 -3.2866 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.6474 0.1455 -2.8656 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 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 2 0 22 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 26 28 1 0 28 29 1 0 29 30 1 0 30 31 2 0 30 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 40 42 1 0 1 43 1 0 1 44 1 0 1 45 1 0 2 46 1 0 2 47 1 0 3 48 1 0 3 49 1 0 4 50 1 0 4 51 1 0 5 52 1 0 5 53 1 0 6 54 1 0 6 55 1 0 7 56 1 0 7 57 1 0 8 58 1 0 8 59 1 0 9 60 1 0 9 61 1 0 10 62 1 0 10 63 1 0 11 64 1 0 11 65 1 0 12 66 1 0 12 67 1 0 13 68 1 0 13 69 1 0 14 70 1 0 14 71 1 0 15 72 1 0 15 73 1 0 16 74 1 0 16 75 1 0 17 76 1 0 17 77 1 0 18 78 1 0 18 79 1 0 19 80 1 0 19 81 1 0 20 82 1 0 20 83 1 0 21 84 1 0 21 85 1 0 25 86 1 0 25 87 1 0 26 88 1 1 27 89 1 0 28 90 1 0 28 91 1 0 32 92 1 0 32 93 1 0 33 94 1 0 33 95 1 0 34 96 1 0 34 97 1 0 35 98 1 0 35 99 1 0 36100 1 0 36101 1 0 37102 1 0 37103 1 0 38104 1 0 38105 1 0 39106 1 0 39107 1 0 40108 1 0 41109 1 0 41110 1 0 41111 1 0 42112 1 0 42113 1 0 42114 1 0 M END