HMDB0002068 RDKit 3D Erucic acid 66 65 0 0 0 0 0 0 0 0999 V2000 8.1745 -2.0910 -0.9484 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0949 -1.1050 -0.5372 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6422 0.2775 -0.3944 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6105 1.2971 0.0213 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5208 1.3654 -0.9951 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4655 2.3870 -0.6140 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8209 2.0597 0.7074 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1389 0.6958 0.6716 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5523 0.4816 1.9919 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2859 0.3068 2.2096 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2993 0.3106 1.1117 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3647 -1.0508 1.1244 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4041 -1.1980 0.0509 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5168 -0.2091 0.1574 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5036 -0.4269 -0.9467 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1453 -1.7482 -0.9825 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8524 -2.2038 0.1837 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9923 -1.6234 0.8663 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0525 -0.3600 1.5573 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9598 0.9934 1.0589 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9698 1.5677 0.1571 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2605 1.0135 -1.1387 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7546 0.0348 -1.7180 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.2790 1.6408 -1.9315 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4962 -2.7022 -0.0621 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0747 -1.5312 -1.2627 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8318 -2.7863 -1.7359 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6011 -1.4949 0.3595 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3556 -1.1209 -1.3829 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4759 0.3355 0.3219 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0894 0.5479 -1.3956 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2427 0.9589 1.0255 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0425 2.2915 0.1939 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9699 1.7027 -1.9506 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0379 0.3883 -1.1807 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9650 3.3681 -0.4955 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6917 2.4696 -1.3742 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5456 2.0237 1.5384 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0585 2.8161 0.9152 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9564 -0.0997 0.5742 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5251 0.5530 -0.2012 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2466 0.4703 2.8515 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9435 0.1507 3.2610 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4596 1.1062 1.4266 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6362 0.6394 0.1424 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8074 -1.2613 2.0938 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4313 -1.7956 0.9291 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9738 -1.1513 -0.9705 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8333 -2.2162 0.1529 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1918 0.8396 0.1246 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0341 -0.3328 1.1510 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1904 0.3899 -1.0413 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8482 -0.3085 -1.9017 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8406 -1.7477 -1.8860 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3852 -2.5440 -1.3533 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1665 -3.3175 -0.0730 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0490 -2.5255 1.0122 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9007 -1.8013 0.1802 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2576 -2.4272 1.7034 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2049 -0.4271 2.3776 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9668 -0.3593 2.2911 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0937 1.6633 2.0391 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9371 1.3656 0.7793 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9608 1.7478 0.7069 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6485 2.6588 -0.0231 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0175 1.0485 -2.2297 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 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 1 0 20 21 1 0 21 22 1 0 22 23 2 0 22 24 1 0 1 25 1 0 1 26 1 0 1 27 1 0 2 28 1 0 2 29 1 0 3 30 1 0 3 31 1 0 4 32 1 0 4 33 1 0 5 34 1 0 5 35 1 0 6 36 1 0 6 37 1 0 7 38 1 0 7 39 1 0 8 40 1 0 8 41 1 0 9 42 1 0 10 43 1 0 11 44 1 0 11 45 1 0 12 46 1 0 12 47 1 0 13 48 1 0 13 49 1 0 14 50 1 0 14 51 1 0 15 52 1 0 15 53 1 0 16 54 1 0 16 55 1 0 17 56 1 0 17 57 1 0 18 58 1 0 18 59 1 0 19 60 1 0 19 61 1 0 20 62 1 0 20 63 1 0 21 64 1 0 21 65 1 0 24 66 1 0 M END