HMDB0060474 RDKit 3D Diphthine 44 44 0 0 0 0 0 0 0 0999 V2000 -3.2889 0.9561 -1.4283 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7337 0.0086 -0.4317 N 0 0 0 0 0 4 0 0 0 0 0 0 -5.1545 0.1957 -0.2309 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5274 -1.3600 -0.8538 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9750 0.3125 0.7779 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5413 0.0162 0.4993 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6022 0.2780 1.6536 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7870 -0.0653 1.1790 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3177 -1.2882 1.3037 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5536 -1.1710 0.7631 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7669 0.1015 0.3189 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9054 0.7434 -0.3288 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0821 -0.1448 -0.5633 C 0 0 2 0 0 0 0 0 0 0 0 0 5.6504 -0.7156 0.6081 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1006 0.6390 -1.3177 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7709 1.2167 -2.3869 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4130 0.7685 -0.8985 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6243 0.7797 0.5982 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5366 -0.3472 1.9560 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0814 -0.1805 3.1101 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6246 -1.2076 1.8453 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7121 1.8046 -0.9897 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6456 0.4838 -2.1981 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1628 1.4318 -1.9363 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5490 0.7811 -1.0845 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3547 0.8098 0.6815 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6856 -0.7852 -0.1867 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4328 -1.6974 -1.3692 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6304 -1.4731 -1.4947 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3580 -1.9730 0.0389 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0738 1.4258 0.9103 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4890 -1.0721 0.2013 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1402 0.5638 -0.3633 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6478 1.3306 1.9960 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8658 -0.3537 2.5334 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2560 -1.9717 0.6989 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2094 1.6230 0.3038 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5728 1.1831 -1.2912 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7592 -0.9667 -1.2557 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3448 -0.0671 1.0452 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1703 -1.5965 0.3952 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6811 1.3961 -0.1329 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4068 1.7843 0.4060 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5591 -2.1971 2.1109 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 2 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 13 14 1 0 13 15 1 0 15 16 2 0 15 17 1 0 11 18 1 0 5 19 1 0 19 20 2 0 19 21 1 0 18 8 1 0 1 22 1 0 1 23 1 0 1 24 1 0 3 25 1 0 3 26 1 0 3 27 1 0 4 28 1 0 4 29 1 0 4 30 1 0 5 31 1 1 6 32 1 0 6 33 1 0 7 34 1 0 7 35 1 0 10 36 1 0 12 37 1 0 12 38 1 0 13 39 1 6 14 40 1 0 14 41 1 0 17 42 1 0 18 43 1 0 21 44 1 0 M CHG 1 2 1 M END