HMDB0014848 RDKit 3D Ibandronate 42 41 0 0 0 0 0 0 0 0999 V2000 5.5465 1.3077 0.5071 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4718 0.2579 0.2758 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2308 0.5767 1.0763 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1289 -0.4320 0.9084 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7195 -0.5083 -0.5295 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6670 -1.4542 -0.7824 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4344 -1.4231 -2.2175 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5236 -1.2700 -0.0257 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3210 -0.0406 -0.3702 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5664 0.0784 0.4679 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2570 0.1615 1.8170 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6851 -1.3249 0.2415 P 0 0 0 0 0 5 0 0 0 0 0 0 -3.3549 -2.1711 -0.9433 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3089 -0.8200 0.0836 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6391 -2.3315 1.6206 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4478 1.5703 -0.0425 P 0 0 0 0 0 5 0 0 0 0 0 0 -4.6499 1.2303 -0.8983 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0039 2.4406 1.3007 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4658 2.5949 -0.9792 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2879 2.0268 1.2881 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5062 0.8237 0.8336 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7920 1.8571 -0.4183 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8854 -0.7187 0.5382 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1828 0.3317 -0.7932 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5184 0.5685 2.1532 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8194 1.5725 0.8316 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4315 -1.4337 1.2877 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3030 -0.1130 1.5800 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5187 0.5054 -0.9093 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6131 -0.9103 -1.0944 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3390 -2.1260 -2.5378 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3820 -1.7381 -2.7113 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2739 -0.3665 -2.5687 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3204 -1.2092 1.0741 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1557 -2.1949 -0.1330 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7061 0.8578 -0.1484 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6176 0.0359 -1.4143 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9061 0.7983 2.2245 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7842 -1.3430 -0.6115 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0923 -1.9207 2.3331 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9327 2.7111 1.1095 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6357 3.5430 -0.6931 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 6 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 10 12 1 0 12 13 2 0 12 14 1 0 12 15 1 0 10 16 1 0 16 17 2 0 16 18 1 0 16 19 1 0 1 20 1 0 1 21 1 0 1 22 1 0 2 23 1 0 2 24 1 0 3 25 1 0 3 26 1 0 4 27 1 0 4 28 1 0 5 29 1 0 5 30 1 0 7 31 1 0 7 32 1 0 7 33 1 0 8 34 1 0 8 35 1 0 9 36 1 0 9 37 1 0 11 38 1 0 14 39 1 0 15 40 1 0 18 41 1 0 19 42 1 0 M END