HMDB0056103 RDKit 3D DG(22:0/0:0/22:4n6) 136135 0 0 0 0 0 0 0 0999 V2000 -13.2596 4.4363 0.4722 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.2519 3.4129 1.5877 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.3221 2.4103 1.3687 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.3444 1.6185 0.1359 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.2380 0.7089 -0.2172 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.9128 1.2331 -0.4522 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2534 1.1605 -1.5762 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.5559 0.5996 -2.8720 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.8399 0.0096 -3.1621 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.1050 -1.2143 -3.5095 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.1346 -2.3096 -3.6916 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.4303 -3.4460 -2.7958 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.6159 -3.9817 -1.9728 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2079 -3.6836 -1.6595 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0506 -3.3321 -0.2481 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4951 -2.2703 0.2668 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9058 -1.2183 -0.5895 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3732 -1.1448 -0.2135 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7826 -2.4746 -0.4365 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3904 -2.7521 -0.0926 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2420 -2.0704 -0.6766 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0651 -0.6494 -0.3982 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7934 0.1261 0.2317 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8795 -0.0803 -0.9234 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6225 1.2790 -0.7071 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2259 1.5609 -1.2768 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1988 1.2582 -2.6131 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2915 0.6598 -0.4569 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4113 1.0080 0.8973 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2435 0.3092 1.9179 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9737 -0.6634 1.5895 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0841 0.6785 3.3073 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8640 1.7304 3.9248 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2766 1.7704 4.1908 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4340 1.8278 3.3339 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6735 0.7895 2.3326 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0468 0.8861 1.6238 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1379 0.7366 2.6161 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5399 0.7196 2.0812 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7655 -0.4071 1.1122 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2275 -0.4762 0.6834 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6704 0.7817 0.0364 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1670 0.6966 -0.3156 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4081 -0.3663 -1.2892 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7597 -0.6603 -1.7956 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8305 -1.2108 -0.9814 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2886 -0.4389 0.1998 C 0 0 0 0 0 0 0 0 0 0 0 0 15.4261 -1.0619 0.9322 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6955 -1.3483 0.2765 C 0 0 0 0 0 0 0 0 0 0 0 0 17.5377 -0.3132 -0.3227 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9165 0.4066 -1.4626 C 0 0 0 0 0 0 0 0 0 0 0 0 17.8994 1.4623 -2.0271 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.4680 4.1404 -0.2505 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.9421 5.4361 0.8686 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.2504 4.5218 0.0067 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.2726 3.0793 1.8855 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.6291 4.0342 2.4943 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.2978 3.0085 1.3759 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.4675 1.7693 2.2983 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.3398 1.0550 0.1366 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.5288 2.3615 -0.7172 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.5828 -0.0101 -0.9684 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.1451 0.0480 0.7762 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.3366 1.7422 0.3676 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2223 1.6399 -1.5281 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7593 -0.1848 -3.0823 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.3024 1.3606 -3.7071 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.7524 0.6841 -3.1195 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.1763 -1.4859 -3.6975 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.3356 -2.7074 -4.7375 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0858 -2.0219 -3.7077 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.4651 -3.8381 -2.8811 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.0341 -4.8392 -1.3729 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6131 -4.6142 -1.9136 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8354 -2.9340 -2.3845 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4621 -4.0779 0.4718 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4724 -2.1662 1.3679 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0444 -1.2839 -1.6413 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2779 -0.2544 -0.1963 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2606 -0.7799 0.8053 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0080 -0.3821 -0.9385 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9442 -2.7178 -1.5495 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4450 -3.2916 0.0361 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3026 -2.6996 1.0572 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2345 -3.8794 -0.2470 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2543 -2.5684 -0.3700 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2326 -2.2210 -1.8207 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3761 1.9512 -1.1327 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5672 1.4443 0.4036 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9767 2.6109 -1.1279 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7318 0.4141 -2.8036 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7377 0.8883 -0.7820 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4948 -0.3971 -0.6748 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0332 0.8703 3.4878 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2398 -0.2748 3.9696 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5986 2.7397 3.3776 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3217 1.9154 4.9589 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4429 2.5835 5.0572 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4715 0.8374 4.9171 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4552 2.8561 2.8150 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3405 1.9576 4.0298 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5598 -0.2270 2.6797 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9519 0.9702 1.4750 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1046 1.8152 1.0399 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0541 0.0473 0.9049 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0598 1.5510 3.4017 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0002 -0.2068 3.1821 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2954 0.6970 2.8643 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6766 1.6935 1.5425 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5431 -1.3908 1.6118 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1686 -0.2827 0.1818 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3640 -1.3697 0.0247 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8301 -0.7256 1.6016 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4638 1.6915 0.6150 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1475 0.9111 -0.9558 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7247 0.5681 0.6185 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4139 1.7237 -0.7360 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9034 -1.3261 -0.9621 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7860 -0.1038 -2.2172 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0898 0.3147 -2.3309 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6163 -1.3583 -2.6858 H 0 0 0 0 0 0 0 0 0 0 0 0 14.7386 -1.4744 -1.6212 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4825 -2.2616 -0.6584 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4149 -0.6134 0.9737 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2658 0.6315 0.0901 H 0 0 0 0 0 0 0 0 0 0 0 0 15.5595 -0.5105 1.9082 H 0 0 0 0 0 0 0 0 0 0 0 0 15.0227 -2.0704 1.3047 H 0 0 0 0 0 0 0 0 0 0 0 0 16.6036 -2.2002 -0.4927 H 0 0 0 0 0 0 0 0 0 0 0 0 17.3366 -1.8940 1.0708 H 0 0 0 0 0 0 0 0 0 0 0 0 18.4589 -0.8289 -0.7606 H 0 0 0 0 0 0 0 0 0 0 0 0 18.0060 0.3840 0.4232 H 0 0 0 0 0 0 0 0 0 0 0 0 16.7857 -0.2971 -2.3399 H 0 0 0 0 0 0 0 0 0 0 0 0 15.9985 0.9468 -1.3001 H 0 0 0 0 0 0 0 0 0 0 0 0 18.9137 1.0431 -2.0987 H 0 0 0 0 0 0 0 0 0 0 0 0 17.8504 2.3294 -1.3337 H 0 0 0 0 0 0 0 0 0 0 0 0 17.4948 1.7522 -3.0171 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 2 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 2 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 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 50 51 1 0 51 52 1 0 1 53 1 0 1 54 1 0 1 55 1 0 2 56 1 0 2 57 1 0 3 58 1 0 3 59 1 0 4 60 1 0 4 61 1 0 5 62 1 0 5 63 1 0 6 64 1 0 7 65 1 0 8 66 1 0 8 67 1 0 9 68 1 0 10 69 1 0 11 70 1 0 11 71 1 0 12 72 1 0 13 73 1 0 14 74 1 0 14 75 1 0 15 76 1 0 16 77 1 0 17 78 1 0 17 79 1 0 18 80 1 0 18 81 1 0 19 82 1 0 19 83 1 0 20 84 1 0 20 85 1 0 21 86 1 0 21 87 1 0 25 88 1 0 25 89 1 0 26 90 1 6 27 91 1 0 28 92 1 0 28 93 1 0 32 94 1 0 32 95 1 0 33 96 1 0 33 97 1 0 34 98 1 0 34 99 1 0 35100 1 0 35101 1 0 36102 1 0 36103 1 0 37104 1 0 37105 1 0 38106 1 0 38107 1 0 39108 1 0 39109 1 0 40110 1 0 40111 1 0 41112 1 0 41113 1 0 42114 1 0 42115 1 0 43116 1 0 43117 1 0 44118 1 0 44119 1 0 45120 1 0 45121 1 0 46122 1 0 46123 1 0 47124 1 0 47125 1 0 48126 1 0 48127 1 0 49128 1 0 49129 1 0 50130 1 0 50131 1 0 51132 1 0 51133 1 0 52134 1 0 52135 1 0 52136 1 0 M END