HMDB0301804 RDKit 3D 12-oxo-PDA 49 49 0 0 0 0 0 0 0 0999 V2000 -6.6219 -0.7043 1.1099 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2618 0.4786 0.1881 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9870 1.0037 0.6436 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8477 1.1021 -0.0316 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7666 0.6554 -1.4069 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8688 -0.4023 -1.8142 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.0311 -1.7381 -1.1720 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7942 -2.1627 -0.2953 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9998 -2.5119 -1.8638 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0370 -1.7005 -2.2730 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4122 -0.2937 -1.8434 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6915 -0.1535 -0.5229 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8212 -0.0779 -0.8314 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6211 0.0625 0.4214 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0814 0.1287 0.0287 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9886 0.2713 1.2151 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4108 0.3306 0.7591 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3832 0.4750 1.9110 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7669 0.5267 1.3825 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0253 0.4560 0.1508 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8301 0.6578 2.2639 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6653 -1.1552 1.4438 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1099 -0.3232 2.0415 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2132 -1.4605 0.5959 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0896 1.2194 0.3981 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3456 0.0723 -0.8076 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9482 1.3723 1.6867 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9809 1.5385 0.4699 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7724 0.4650 -1.8862 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4448 1.5866 -2.0046 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1523 -0.6503 -2.9181 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9668 -3.5959 -2.0445 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1372 -1.9546 -2.8141 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0116 0.4290 -2.5994 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9129 -1.0114 0.1109 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8893 0.7693 0.0200 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1434 -0.9721 -1.3791 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0299 0.8007 -1.4739 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3664 0.9702 1.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5169 -0.7914 1.1138 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2794 1.0123 -0.6342 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3956 -0.7613 -0.5506 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7762 1.2084 1.7744 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8991 -0.5874 1.9189 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5800 1.2133 0.0918 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7281 -0.5520 0.1775 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3383 -0.4093 2.5888 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2181 1.3799 2.5011 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7595 1.1117 3.1592 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 2 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 1 0 17 18 1 0 18 19 1 0 19 20 2 0 19 21 1 0 11 6 1 0 1 22 1 0 1 23 1 0 1 24 1 0 2 25 1 0 2 26 1 0 3 27 1 0 4 28 1 0 5 29 1 0 5 30 1 0 6 31 1 6 9 32 1 0 10 33 1 0 11 34 1 6 12 35 1 0 12 36 1 0 13 37 1 0 13 38 1 0 14 39 1 0 14 40 1 0 15 41 1 0 15 42 1 0 16 43 1 0 16 44 1 0 17 45 1 0 17 46 1 0 18 47 1 0 18 48 1 0 21 49 1 0 M END