HMDB0032803 RDKit 3D Mandelonitrile rutinoside 58 60 0 0 0 0 0 0 0 0999 V2000 -4.2115 -1.3558 0.1781 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6944 -0.2061 -0.6583 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3423 -0.1280 -0.7402 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7428 0.8643 0.0102 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7441 0.6098 1.3607 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4881 0.4090 1.8389 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2663 -0.7835 1.3768 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5130 -0.8863 0.0267 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6710 -1.6720 -0.1761 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7715 -0.9535 0.2888 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7166 -0.7058 -0.6815 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9697 -1.3672 -0.2455 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9440 -1.8906 0.0880 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0168 0.7460 -0.7855 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3077 1.2053 -0.8755 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6178 2.5608 -0.9740 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5877 3.4708 -0.9811 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2688 3.0481 -0.8920 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0013 1.6900 -0.7954 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5489 -2.9803 0.5859 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8988 -4.0632 -0.2230 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1101 -3.1970 1.0026 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6641 -3.1228 -0.1533 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2827 -2.0807 1.9459 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6710 -1.9925 2.1011 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2886 2.2452 -0.3134 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5045 2.9384 -1.2073 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6996 2.2141 -0.8338 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6970 2.0420 -2.2151 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3808 1.0436 -0.1837 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7240 0.9503 -0.5697 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3309 -1.0259 1.2298 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5065 -2.1944 0.0642 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2146 -1.7034 -0.1578 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0866 -0.3967 -1.7019 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6943 0.8993 -0.3277 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5635 0.4242 2.9730 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1925 1.3001 1.6358 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2956 -0.6943 1.8508 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7881 -1.9012 -1.2597 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4443 -1.1222 -1.6821 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0931 0.4679 -0.8674 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6317 2.9184 -1.0444 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7356 4.5405 -1.0543 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4561 3.7742 -0.8982 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9698 1.3871 -0.7275 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1802 -2.9045 1.4831 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7877 -3.7750 -1.1823 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0023 -4.1920 1.4529 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1318 -3.0135 -0.9626 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1716 -2.3074 2.9298 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0219 -2.9204 1.9429 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3251 2.7987 0.6684 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6246 3.9087 -1.0982 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2086 3.1510 -0.5221 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4278 1.4424 -2.5291 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3469 1.1780 0.9008 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3355 1.3083 0.1198 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 1 0 10 11 1 0 11 12 1 0 12 13 3 0 11 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 9 20 1 0 20 21 1 0 20 22 1 0 22 23 1 0 22 24 1 0 24 25 1 0 4 26 1 0 26 27 1 0 26 28 1 0 28 29 1 0 28 30 1 0 30 31 1 0 30 2 1 0 24 7 1 0 19 14 1 0 1 32 1 0 1 33 1 0 1 34 1 0 2 35 1 0 4 36 1 0 6 37 1 0 6 38 1 0 7 39 1 0 9 40 1 0 11 41 1 0 15 42 1 0 16 43 1 0 17 44 1 0 18 45 1 0 19 46 1 0 20 47 1 0 21 48 1 0 22 49 1 0 23 50 1 0 24 51 1 0 25 52 1 0 26 53 1 0 27 54 1 0 28 55 1 0 29 56 1 0 30 57 1 0 31 58 1 0 M END