HMDB0295380 RDKit 3D DG(PGD1/15:0/0:0) 114114 0 0 0 0 0 0 0 0999 V2000 16.3400 2.3838 -0.8576 C 0 0 0 0 0 0 0 0 0 0 0 0 15.4734 1.6897 0.1623 C 0 0 0 0 0 0 0 0 0 0 0 0 15.4690 0.1755 -0.0286 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5730 -0.4150 1.0435 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4884 -1.9214 0.9561 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9420 -2.4046 -0.3489 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5386 -1.8980 -0.6282 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5705 -2.3460 0.4368 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1591 -1.8838 0.2001 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1062 -0.3946 0.1676 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7273 0.1689 -0.0552 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7258 -0.2108 0.9952 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3764 0.4272 0.6636 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8370 -0.0196 -0.6561 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5487 0.6610 -0.9009 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6341 1.8850 -1.2484 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3095 0.0634 -0.7784 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1840 0.8786 -1.0641 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5344 0.2472 -2.3011 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1854 -1.0531 -1.9477 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1319 0.8194 0.0347 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0993 1.6844 -0.3724 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0446 1.8969 0.3726 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1625 1.2822 1.4627 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1087 2.8289 -0.1022 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3348 2.1248 -0.6113 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9937 1.2778 0.4521 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2567 0.5979 -0.1620 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8552 -0.1987 0.9264 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0641 -0.9940 0.7024 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3251 -0.3023 0.2691 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.2189 0.3656 -1.0739 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.3168 -0.2880 -1.9377 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.5996 0.0258 -1.7343 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6547 -1.4178 -1.2894 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8295 -2.3770 -1.9695 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.4299 -1.2941 0.2047 C 0 0 2 0 0 0 0 0 0 0 0 0 -10.7284 -0.8939 0.7519 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.0482 0.2592 1.2886 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.4481 0.4528 1.7862 C 0 0 1 0 0 0 0 0 0 0 0 0 -12.4630 1.6288 2.5351 O 0 0 0 0 0 0 0 0 0 0 0 0 -13.4090 0.6583 0.6344 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.8241 0.8646 1.1171 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.3446 -0.3063 1.9071 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.3593 -1.5810 1.1017 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.2631 -1.3958 -0.1245 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9645 3.4125 -1.0275 H 0 0 0 0 0 0 0 0 0 0 0 0 16.3635 1.7916 -1.7839 H 0 0 0 0 0 0 0 0 0 0 0 0 17.4017 2.4858 -0.4964 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4348 2.0976 0.0485 H 0 0 0 0 0 0 0 0 0 0 0 0 15.8532 1.9709 1.1686 H 0 0 0 0 0 0 0 0 0 0 0 0 16.5044 -0.1959 0.0910 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1448 -0.0450 -1.0464 H 0 0 0 0 0 0 0 0 0 0 0 0 15.0030 -0.1374 2.0163 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5503 0.0105 0.9885 H 0 0 0 0 0 0 0 0 0 0 0 0 15.4966 -2.3926 1.0683 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8763 -2.2815 1.7904 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8724 -3.5147 -0.2838 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6153 -2.1814 -1.1926 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2531 -2.2228 -1.6497 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5310 -0.7811 -0.6380 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9167 -1.8778 1.3861 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6347 -3.4532 0.5593 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7959 -2.3419 -0.7547 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5310 -2.3489 0.9893 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6457 0.0748 1.0123 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6898 -0.0755 -0.7497 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8352 1.2774 -0.0870 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4276 -0.1224 -1.0841 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5946 -1.2813 1.1313 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0535 0.2340 1.9519 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4711 1.5244 0.6899 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6568 0.1370 1.4420 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4797 0.2075 -1.5258 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6736 -1.1192 -0.6488 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4387 1.9011 -1.3425 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3189 0.1885 -3.0863 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6615 0.8488 -2.6202 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0282 -1.5282 -1.7173 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5411 1.1767 1.0100 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7868 -0.2330 0.1811 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3942 3.4962 0.7401 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6604 3.4672 -0.8871 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0300 2.8492 -1.0572 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9858 1.4108 -1.4067 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3093 0.5140 0.8679 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2891 1.9476 1.2824 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8377 1.4362 -0.5571 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8226 -0.0054 -0.9892 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0426 -0.9382 1.2485 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9877 0.5172 1.8021 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2502 -1.5811 1.6643 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7973 -1.8247 -0.0121 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4954 0.4781 1.0703 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0861 1.4404 -1.0685 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4441 -1.2673 -1.8713 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3243 0.6545 -1.1978 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5539 0.1478 -2.8118 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1018 -2.3008 0.5688 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.5133 -1.6856 0.6920 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3220 1.0337 1.3587 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.8048 -0.3836 2.3927 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.2449 2.3718 1.8863 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.1307 1.5495 0.0336 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.4265 -0.2040 -0.0688 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.8829 1.8107 1.6770 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.4598 0.9131 0.1839 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.7839 -0.4737 2.8405 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.4100 -0.0540 2.1731 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.8049 -2.3737 1.7426 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.3196 -1.8302 0.8031 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.8502 -2.3150 -0.2897 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.9303 -0.5348 -0.0040 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.6212 -1.2232 -1.0259 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 18 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 32 34 1 0 34 35 1 0 35 36 2 0 35 37 1 0 37 38 1 0 38 39 2 0 39 40 1 0 40 41 1 0 40 42 1 0 42 43 1 0 43 44 1 0 44 45 1 0 45 46 1 0 37 31 1 0 1 47 1 0 1 48 1 0 1 49 1 0 2 50 1 0 2 51 1 0 3 52 1 0 3 53 1 0 4 54 1 0 4 55 1 0 5 56 1 0 5 57 1 0 6 58 1 0 6 59 1 0 7 60 1 0 7 61 1 0 8 62 1 0 8 63 1 0 9 64 1 0 9 65 1 0 10 66 1 0 10 67 1 0 11 68 1 0 11 69 1 0 12 70 1 0 12 71 1 0 13 72 1 0 13 73 1 0 14 74 1 0 14 75 1 0 18 76 1 6 19 77 1 0 19 78 1 0 20 79 1 0 21 80 1 0 21 81 1 0 25 82 1 0 25 83 1 0 26 84 1 0 26 85 1 0 27 86 1 0 27 87 1 0 28 88 1 0 28 89 1 0 29 90 1 0 29 91 1 0 30 92 1 0 30 93 1 0 31 94 1 1 32 95 1 1 33 96 1 0 34 97 1 0 34 98 1 0 37 99 1 1 38100 1 0 39101 1 0 40102 1 1 41103 1 0 42104 1 0 42105 1 0 43106 1 0 43107 1 0 44108 1 0 44109 1 0 45110 1 0 45111 1 0 46112 1 0 46113 1 0 46114 1 0 M END