HMDB0035446 RDKit 3D Methylrosmarinic acid 45 46 0 0 0 0 0 0 0 0999 V2000 -3.5388 -2.4980 2.1669 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9938 -1.7081 1.1209 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6678 -1.3498 1.0409 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9073 -1.7620 1.9688 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1983 -0.5308 -0.0814 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9179 0.8105 -0.1976 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3654 0.6875 -0.3905 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2624 0.6915 0.6556 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6160 0.5697 0.4796 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1519 0.4351 -0.7774 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5281 0.3128 -0.9345 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2861 0.4266 -1.8547 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8572 0.2893 -3.1127 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9251 0.5497 -1.6672 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2170 -0.3049 -0.0114 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0634 -0.6914 -1.0187 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5368 -1.2563 -2.0122 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5066 -0.4821 -0.9896 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1097 0.1045 0.0265 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5426 0.3435 0.1182 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4243 -0.0250 -0.8627 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7812 0.2163 -0.7459 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2552 0.8391 0.3784 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6127 1.0908 0.5158 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3866 1.2246 1.3898 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8833 1.8507 2.5143 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0323 0.9738 1.2531 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1022 -1.8804 2.8775 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7125 -3.0746 2.6132 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2060 -3.2521 1.6698 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3683 -1.0368 -1.0532 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5008 1.2851 -1.1226 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6344 1.4881 0.6326 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8910 0.8009 1.6630 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2578 0.5821 1.3619 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9267 0.2141 -1.8505 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2353 0.2821 -3.9010 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2579 0.5419 -2.5145 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1011 -0.8136 -1.8180 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4344 0.4196 0.8438 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0849 -0.5157 -1.7576 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4395 -0.0945 -1.5500 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2829 0.8399 -0.1710 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2349 2.1222 3.2368 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3797 1.2839 2.0543 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 3 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 10 12 1 0 12 13 1 0 12 14 2 0 5 15 1 0 15 16 1 0 16 17 2 0 16 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 23 25 1 0 25 26 1 0 25 27 2 0 14 7 1 0 27 20 1 0 1 28 1 0 1 29 1 0 1 30 1 0 5 31 1 6 6 32 1 0 6 33 1 0 8 34 1 0 9 35 1 0 11 36 1 0 13 37 1 0 14 38 1 0 18 39 1 0 19 40 1 0 21 41 1 0 22 42 1 0 24 43 1 0 26 44 1 0 27 45 1 0 M END