HMDB0302724 RDKit 3D cis-12-Oxophytodienoic acid 49 49 0 0 0 0 0 0 0 0999 V2000 -5.5897 0.9609 2.1423 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7236 -0.2614 2.4416 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3243 0.1253 2.3131 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5115 -0.4258 1.4625 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8276 -1.4779 0.5264 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6281 -1.1031 -0.9351 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9832 -2.2658 -1.7704 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9218 -3.0801 -1.6193 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0124 -2.2991 -2.8398 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0102 -1.4929 -2.5972 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2112 -0.8167 -1.3042 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9484 0.6755 -1.4567 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4723 0.9609 -1.8261 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4758 0.4819 -0.8322 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8609 0.8584 -1.3770 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9479 0.4247 -0.4515 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8386 1.0570 0.9193 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9581 0.5927 1.8297 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2873 0.9373 1.2976 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7323 2.0995 1.3309 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0601 -0.0688 0.7439 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4369 0.6014 1.4934 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9970 1.6619 1.5137 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9531 1.4553 3.0450 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9130 -0.4578 3.5454 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0689 -1.1428 1.9250 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9792 0.9283 2.9897 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4743 -0.0435 1.4758 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1853 -2.4067 0.6676 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8549 -1.8680 0.5966 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2625 -0.2312 -1.2134 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1062 -2.9233 -3.7402 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1368 -1.3329 -3.2563 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4912 -1.2770 -0.5948 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6288 1.0894 -2.2289 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2030 1.1724 -0.5187 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6169 2.0527 -1.9962 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7188 0.4881 -2.8147 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3590 1.0884 0.1007 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4226 -0.5945 -0.6717 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0005 0.2967 -2.3365 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9101 1.9203 -1.6323 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9405 -0.6693 -0.3893 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9112 0.7556 -0.8857 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8949 0.7266 1.3853 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8360 2.1495 0.8678 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8537 -0.5019 1.9962 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7644 1.0688 2.8217 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5211 0.1110 -0.1427 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 0 9 32 1 0 10 33 1 0 11 34 1 0 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