HMDB0248633 RDKit 3D 4-O-Carboxymethyl ascochlorin 63 64 0 0 0 0 0 0 0 0999 V2000 -0.3431 -2.1022 0.9231 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1808 -0.6343 0.8583 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3969 0.1242 0.6113 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5805 -0.4100 0.4494 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8157 0.3839 0.1969 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6314 1.6721 1.0136 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9568 -0.4317 0.7267 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9832 -0.3136 2.2577 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3039 -0.1463 0.2131 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4090 0.9199 -0.8263 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2894 0.7276 -1.7855 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4662 0.5465 -2.9563 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9122 0.7671 -1.2382 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0500 -0.1080 -2.1362 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9645 -0.0107 1.0083 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2789 -0.6363 1.2646 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2584 -0.3116 0.1801 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1547 -0.9372 -1.0542 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1310 -1.8577 -1.1665 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0349 -0.6271 -2.0640 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9106 -1.2901 -3.3380 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7019 -1.0348 -4.3003 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0308 0.3040 -1.8779 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9946 0.6452 -2.9768 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1337 0.9243 -0.6570 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3625 2.1739 -0.5178 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.2468 0.6189 0.3881 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4139 1.2660 1.5535 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9886 1.0860 2.7578 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3986 0.7751 2.9295 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8443 0.7432 4.1454 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3057 0.5090 1.9527 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5244 -2.6789 1.2026 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6928 -2.4575 -0.0762 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1389 -2.3039 1.6766 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3240 1.1963 0.5571 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6235 -1.5093 0.5103 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5838 2.1820 1.1868 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0393 1.4891 1.9104 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0306 2.3650 0.3559 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7195 -1.5151 0.5390 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1923 -0.9559 2.6856 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9706 -0.6297 2.6294 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7964 0.7111 2.5917 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7902 -1.0703 -0.2223 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0182 0.1451 1.0398 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4387 1.9514 -0.4183 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3694 0.7804 -1.3665 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5475 1.8098 -1.3947 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5451 -0.9044 -1.5740 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6479 -0.6053 -2.9334 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2650 0.4692 -2.6671 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9932 1.0780 0.9450 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2872 -1.7121 1.3815 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6628 -0.2009 2.1989 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9542 -2.3754 -2.0092 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1595 -2.0296 -3.5621 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7063 1.4361 -2.6234 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6138 -0.1980 -3.2812 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4791 1.1079 -3.8446 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8478 2.0905 3.3347 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4418 0.3594 3.4618 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2283 -0.1953 1.2312 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 3 4 5 1 0 5 6 1 0 5 7 1 0 7 8 1 0 7 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 11 13 1 0 13 14 1 0 2 15 2 3 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 18 20 1 0 20 21 1 0 21 22 2 0 20 23 2 0 23 24 1 0 23 25 1 0 25 26 1 0 25 27 2 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 2 0 30 32 1 0 13 5 1 0 27 17 1 0 1 33 1 0 1 34 1 0 1 35 1 0 3 36 1 0 4 37 1 0 6 38 1 0 6 39 1 0 6 40 1 0 7 41 1 0 8 42 1 0 8 43 1 0 8 44 1 0 9 45 1 0 9 46 1 0 10 47 1 0 10 48 1 0 13 49 1 0 14 50 1 0 14 51 1 0 14 52 1 0 15 53 1 0 16 54 1 0 16 55 1 0 19 56 1 0 21 57 1 0 24 58 1 0 24 59 1 0 24 60 1 0 29 61 1 0 29 62 1 0 32 63 1 0 M END