HMDB0093598 RDKit 3D DG(i-16:0/8:0/0:0) 84 83 0 0 0 0 0 0 0 0999 V2000 -12.2956 0.2974 0.4644 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.2527 -0.9881 1.2169 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4949 -2.0987 0.6512 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0524 -2.2013 0.5001 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2540 -1.2139 -0.2157 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0041 0.1194 0.3667 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2289 1.0053 -0.5945 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9239 0.4115 -0.8979 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7972 -0.5072 -1.7311 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8069 0.8690 -0.2598 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5055 0.3680 -0.4880 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.6159 1.3127 -1.1864 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3976 2.5286 -0.5725 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9820 -0.3786 0.6865 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7238 -0.9077 0.6806 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4911 -0.3305 0.7803 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.9027 0.9267 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2611 -1.1438 0.7182 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9705 -0.3047 0.7997 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1065 0.6320 -0.3444 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3590 1.4951 -0.2678 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6218 0.6407 -0.2574 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8494 1.4909 -0.1962 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1272 0.6392 -0.1523 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2116 -0.1886 -1.3636 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2923 -1.1457 -1.5900 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7098 -0.7925 -1.6541 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3258 -0.2996 -0.4101 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8266 -0.0017 -0.6881 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4624 0.4842 0.5724 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7766 1.7468 1.0569 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4395 -0.5144 1.7005 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.0209 1.1637 1.1298 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.7139 0.2762 -0.4759 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.3705 0.4540 0.1145 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.9353 -0.8017 2.2922 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.3315 -1.3443 1.3526 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.9095 -2.2214 -0.4448 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.8654 -3.1005 1.1137 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5390 -2.4071 1.5170 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8769 -3.2489 0.0111 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2508 -1.7195 -0.4622 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6802 -1.0913 -1.2698 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7553 0.6355 0.9192 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1881 -0.0793 1.1903 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1157 1.9975 -0.0965 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7957 1.1397 -1.5525 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7015 -0.4625 -1.2753 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6419 0.8376 -1.3908 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0369 1.4689 -2.2313 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1362 3.1699 -0.7248 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7001 -1.2715 0.8149 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2060 0.1861 1.6546 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2073 -1.6883 -0.2564 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2997 -1.9317 1.5089 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8478 -1.0127 0.8447 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9207 0.2278 1.7881 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1906 0.0727 -1.3176 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2616 1.3117 -0.4108 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2966 2.0841 0.6682 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3449 2.1708 -1.1383 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5846 -0.0268 0.6032 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5436 0.0237 -1.1866 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8932 2.0895 -1.1454 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8812 2.1511 0.6741 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9518 1.3955 -0.0478 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0941 0.0734 0.7916 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0110 0.4372 -2.3018 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2487 -0.8319 -1.3586 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1428 -2.0207 -0.8365 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9965 -1.7190 -2.5557 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2932 -1.7396 -1.9401 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9497 -0.1234 -2.5426 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3982 -1.1901 0.2936 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8852 0.4989 0.1474 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2653 -0.9824 -0.9545 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9453 0.7598 -1.4626 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5400 0.7002 0.3781 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0040 1.4406 1.7819 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5138 2.4158 1.5900 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3799 2.2572 0.1532 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6309 -0.2870 2.4105 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3932 -0.5074 2.2822 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3072 -1.5567 1.3491 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 2 0 8 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 11 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 1 0 24 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 30 32 1 0 1 33 1 0 1 34 1 0 1 35 1 0 2 36 1 0 2 37 1 0 3 38 1 0 3 39 1 0 4 40 1 0 4 41 1 0 5 42 1 0 5 43 1 0 6 44 1 0 6 45 1 0 7 46 1 0 7 47 1 0 11 48 1 6 12 49 1 0 12 50 1 0 13 51 1 0 14 52 1 0 14 53 1 0 18 54 1 0 18 55 1 0 19 56 1 0 19 57 1 0 20 58 1 0 20 59 1 0 21 60 1 0 21 61 1 0 22 62 1 0 22 63 1 0 23 64 1 0 23 65 1 0 24 66 1 0 24 67 1 0 25 68 1 0 25 69 1 0 26 70 1 0 26 71 1 0 27 72 1 0 27 73 1 0 28 74 1 0 28 75 1 0 29 76 1 0 29 77 1 0 30 78 1 0 31 79 1 0 31 80 1 0 31 81 1 0 32 82 1 0 32 83 1 0 32 84 1 0 M END