HMDB0253715 RDKit 3D isoxsuprine 45 46 0 0 0 0 0 0 0 0999 V2000 -1.2720 -2.2819 0.0308 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1587 -1.2371 -1.0461 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0247 -0.0590 -0.6648 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2943 -0.5718 -0.3169 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3701 0.1879 0.1074 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3344 1.5540 0.2416 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4727 2.1979 0.6744 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6405 1.5376 0.9779 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6754 0.1649 0.8428 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5361 -0.4776 0.4098 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1453 -0.9455 -1.4007 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0770 -0.3571 -0.5416 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4683 -1.1394 0.6672 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3813 -0.1893 -1.3619 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7226 -1.5126 -1.7027 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4684 0.3730 -0.5449 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3048 1.2085 0.5389 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3805 1.6900 1.2711 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6763 1.3542 0.9493 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7182 1.8565 1.7064 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8566 0.5171 -0.1363 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7882 0.0414 -0.8606 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9425 -1.8845 0.9977 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3333 -2.6547 0.1171 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6627 -3.1576 -0.2737 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6809 -1.6895 -1.9501 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1912 0.6191 -1.5354 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6640 0.5438 0.1607 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4166 2.0886 0.0052 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4563 3.2797 0.7845 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5390 2.0539 1.3201 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5953 -0.3774 1.0805 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6127 -1.5684 0.3188 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5463 -1.3483 -2.2619 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8033 0.7012 -0.3035 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3346 -2.2217 0.4816 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5909 -1.0674 0.8663 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0365 -0.7819 1.6225 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1907 0.3524 -2.2906 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3937 -1.9047 -1.1066 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2905 1.4821 0.8050 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1541 2.3481 2.1164 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6567 1.6151 1.4764 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8974 0.2710 -0.3628 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9908 -0.6109 -1.7024 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 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 2 11 1 0 11 12 1 0 12 13 1 0 12 14 1 0 14 15 1 0 14 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 19 21 1 0 21 22 2 0 10 5 1 0 22 16 1 0 1 23 1 0 1 24 1 0 1 25 1 0 2 26 1 0 3 27 1 0 3 28 1 0 6 29 1 0 7 30 1 0 8 31 1 0 9 32 1 0 10 33 1 0 11 34 1 0 12 35 1 0 13 36 1 0 13 37 1 0 13 38 1 0 14 39 1 0 15 40 1 0 17 41 1 0 18 42 1 0 20 43 1 0 21 44 1 0 22 45 1 0 M END