HMDB0093071 RDKit 3D DG(i-12:0/i-16:0/0:0) 96 95 0 0 0 0 0 0 0 0999 V2000 10.4163 1.9855 -2.5129 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5867 3.2147 -2.3229 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7687 4.0712 -3.5918 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1404 3.0149 -2.0751 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7078 2.2700 -0.8787 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1800 0.8676 -0.7529 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6016 0.2544 0.5303 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1424 -1.1544 0.5946 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7133 -1.9228 1.7878 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1945 -2.1086 1.9089 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7531 -2.8463 0.7182 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3535 -3.2266 0.5151 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6525 -4.1555 1.4123 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5156 -3.6897 2.8227 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7770 -2.3741 2.8940 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3796 -2.5051 2.3860 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8890 -3.6132 2.0225 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5132 -1.4228 2.2747 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8304 -1.5647 1.7872 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8549 -1.2705 2.7836 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1220 -1.5831 2.2967 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8377 -0.9170 0.4504 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0351 -0.8142 -0.1919 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0143 0.0943 0.1279 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9340 0.9532 1.0257 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2659 -0.0137 -0.7226 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1853 -1.0446 -0.1548 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4234 -1.1921 -0.9736 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2603 0.0407 -1.0963 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7049 0.4680 0.2641 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5592 1.7014 0.2926 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7982 1.4384 -0.5241 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7407 2.6490 -0.5498 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.9293 2.1960 -1.4090 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.3913 1.8503 -2.7660 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.0109 3.2358 -1.4407 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0823 1.8484 -1.6191 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1418 2.1574 -3.3706 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8754 1.0792 -2.7935 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0369 3.8731 -1.5127 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1587 4.9691 -3.5224 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5338 3.4186 -4.4610 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8503 4.3100 -3.6133 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6419 2.6122 -3.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6850 4.0580 -1.9942 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9348 2.8534 0.0521 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5705 2.2581 -0.9036 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8918 0.2872 -1.6389 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2910 0.8469 -0.5525 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5151 0.2940 0.5014 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9592 0.7915 1.4289 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9631 -1.7385 -0.3250 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2790 -1.1010 0.6585 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1039 -2.9762 1.6471 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1391 -1.5596 2.7441 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6914 -1.1101 1.9049 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0353 -2.5258 2.8934 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3808 -3.7809 0.5329 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0383 -2.1919 -0.1807 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7571 -2.2462 0.4179 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2904 -3.6083 -0.5719 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1497 -5.1949 1.3984 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6665 -4.4001 0.9197 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3800 -3.7891 3.4635 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7050 -4.4331 3.2504 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6949 -2.0593 3.9608 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3584 -1.6319 2.3098 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9275 -2.6886 1.5608 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7229 -2.0016 3.6505 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8343 -0.2304 3.1820 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2269 -2.5732 2.1949 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3192 0.0960 0.5208 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1121 -1.4648 -0.2571 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9968 -0.2653 -1.7556 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7073 1.0108 -0.7053 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3925 -0.8882 0.9256 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6359 -2.0257 -0.2191 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0814 -1.4941 -2.0074 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0678 -2.0050 -0.5553 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7839 0.8494 -1.6800 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1657 -0.2618 -1.6922 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3227 -0.3544 0.7040 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8594 0.6287 0.9584 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0411 2.6143 -0.0223 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8699 1.8365 1.3613 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5189 1.2266 -1.5787 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3924 0.5930 -0.1355 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1071 2.7744 0.4954 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2526 3.5414 -0.9605 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.2709 1.2427 -0.9255 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0988 0.7593 -2.7800 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.2081 1.9466 -3.5143 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4945 2.4311 -3.0236 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.7048 4.0772 -0.7978 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.1085 3.6149 -2.4784 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.9650 2.8140 -1.0543 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 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 19 22 1 0 22 23 1 0 23 24 1 0 24 25 2 0 24 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 34 36 1 0 1 37 1 0 1 38 1 0 1 39 1 0 2 40 1 0 3 41 1 0 3 42 1 0 3 43 1 0 4 44 1 0 4 45 1 0 5 46 1 0 5 47 1 0 6 48 1 0 6 49 1 0 7 50 1 0 7 51 1 0 8 52 1 0 8 53 1 0 9 54 1 0 9 55 1 0 10 56 1 0 10 57 1 0 11 58 1 0 11 59 1 0 12 60 1 0 12 61 1 0 13 62 1 0 13 63 1 0 14 64 1 0 14 65 1 0 15 66 1 0 15 67 1 0 19 68 1 6 20 69 1 0 20 70 1 0 21 71 1 0 22 72 1 0 22 73 1 0 26 74 1 0 26 75 1 0 27 76 1 0 27 77 1 0 28 78 1 0 28 79 1 0 29 80 1 0 29 81 1 0 30 82 1 0 30 83 1 0 31 84 1 0 31 85 1 0 32 86 1 0 32 87 1 0 33 88 1 0 33 89 1 0 34 90 1 0 35 91 1 0 35 92 1 0 35 93 1 0 36 94 1 0 36 95 1 0 36 96 1 0 M END