HMDB0252107 RDKit 3D Etiroxate 44 45 0 0 0 0 0 0 0 0999 V2000 -6.8877 -0.7564 1.0125 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7238 -0.8617 1.9638 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5445 -0.4824 1.3116 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0478 -1.1188 0.1876 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6831 -2.0997 -0.2894 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7859 -0.6181 -0.4092 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0242 0.8153 -0.8279 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4551 -1.4256 -1.5666 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7040 -0.7204 0.6392 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3941 -0.2372 0.1266 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0028 1.0647 0.2354 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2302 1.4413 -0.2624 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9082 3.4426 -0.1274 I 0 0 0 0 0 0 0 0 0 0 0 0 2.0863 0.5486 -0.8738 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3053 0.9105 -1.3710 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4965 0.9033 -0.6910 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5781 0.5101 0.6236 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7529 0.4934 1.3247 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8255 -0.1162 3.3331 I 0 0 0 0 0 0 0 0 0 0 0 0 6.9015 0.8948 0.6618 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0831 0.8698 1.3935 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8329 1.2890 -0.6490 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6202 1.8883 -1.5993 I 0 0 0 0 0 0 0 0 0 0 0 0 5.6422 1.2998 -1.3401 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6471 -0.7561 -0.9632 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8862 -2.1727 -1.8766 I 0 0 0 0 0 0 0 0 0 0 0 0 0.4235 -1.1633 -0.4742 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5263 -1.6645 1.0757 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5413 -0.7026 -0.0443 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5200 0.0987 1.2995 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6328 -1.8741 2.4059 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8569 -0.1466 2.8233 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0632 0.9355 -1.2366 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3360 1.0729 -1.6568 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9144 1.5263 0.0181 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5605 -2.4243 -1.2965 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1150 -1.2458 -2.3390 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6312 -1.8096 0.9027 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0255 -0.1714 1.5455 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6291 1.7902 0.7019 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6900 0.1838 1.1876 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9327 1.1532 0.9466 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6448 1.6228 -2.3815 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1127 -2.1871 -0.5604 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 2 0 4 6 1 0 6 7 1 0 6 8 1 0 6 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 12 14 2 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 18 20 2 0 20 21 1 0 20 22 1 0 22 23 1 0 22 24 2 0 14 25 1 0 25 26 1 0 25 27 2 0 27 10 1 0 24 16 1 0 1 28 1 0 1 29 1 0 1 30 1 0 2 31 1 0 2 32 1 0 7 33 1 0 7 34 1 0 7 35 1 0 8 36 1 0 8 37 1 0 9 38 1 0 9 39 1 0 11 40 1 0 17 41 1 0 21 42 1 0 24 43 1 0 27 44 1 0 M END