HMDB0015695 RDKit 3D Roxatidine acetate 53 54 0 0 0 0 0 0 0 0999 V2000 7.2513 1.9661 -1.4823 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1069 0.5895 -0.9298 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4540 -0.2289 -1.6145 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6561 0.2174 0.2702 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4837 -1.0959 0.7502 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0775 -1.4425 1.0239 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8091 -2.6241 1.3521 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0347 -0.5056 0.9337 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6459 -0.8288 1.1948 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1320 -1.9031 0.2572 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6845 -2.1832 0.5894 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8839 -1.0259 0.4409 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4816 -1.0363 0.6900 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0924 -2.2127 1.0981 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4463 -2.2683 1.3566 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2022 -1.1030 1.1980 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6268 0.0840 0.7936 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4475 1.2881 0.6367 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9991 1.4739 -0.6678 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7793 2.7190 -0.6278 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2283 2.4437 -0.3186 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8961 1.7501 -1.4895 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8521 0.8832 -2.1622 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8957 0.4296 -1.0811 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2623 0.0910 0.5455 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0372 1.9948 -2.2604 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3885 2.7272 -0.6901 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2979 2.2222 -1.9973 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9774 -1.8493 0.0900 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0647 -1.1404 1.7118 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2467 0.4949 0.6746 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5484 -1.1702 2.2455 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0186 0.0723 1.0605 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1686 -1.5936 -0.7941 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6786 -2.8530 0.4355 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5495 -2.6728 1.5655 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3176 -2.9132 -0.1813 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4707 -3.0898 1.2079 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9439 -3.1807 1.6774 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2657 -1.1003 1.3895 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2754 1.3447 1.3934 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8011 2.1673 0.8554 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6850 3.2893 -1.5663 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3936 3.3903 0.1792 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3106 1.8655 0.6195 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7270 3.4127 -0.1755 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6506 1.0537 -1.0402 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3982 2.4320 -2.1764 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3578 1.3806 -2.9990 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3624 -0.0233 -2.5451 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3156 -0.4123 -1.4630 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5493 0.1531 -0.2023 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7965 1.0133 0.2279 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 6 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 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 1 0 23 24 1 0 17 25 2 0 25 13 1 0 24 19 1 0 1 26 1 0 1 27 1 0 1 28 1 0 5 29 1 0 5 30 1 0 8 31 1 0 9 32 1 0 9 33 1 0 10 34 1 0 10 35 1 0 11 36 1 0 11 37 1 0 14 38 1 0 15 39 1 0 16 40 1 0 18 41 1 0 18 42 1 0 20 43 1 0 20 44 1 0 21 45 1 0 21 46 1 0 22 47 1 0 22 48 1 0 23 49 1 0 23 50 1 0 24 51 1 0 24 52 1 0 25 53 1 0 M END