HMDB0015449 RDKit 3D Iohexol 60 60 0 0 0 0 0 0 0 0999 V2000 0.1637 4.3695 -2.6328 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2309 3.0071 -2.0858 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9680 2.1885 -2.7346 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4257 2.5114 -0.9338 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2266 3.4099 -0.1648 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5351 4.1368 0.9567 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5415 4.9137 0.5702 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3378 3.3447 2.2058 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4922 2.5973 2.4934 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2241 1.1288 -0.6228 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0052 0.6713 -0.2290 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6112 2.0079 -0.1216 I 0 0 0 0 0 0 0 0 0 0 0 0 1.2273 -0.6745 0.0823 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5711 -1.0256 0.5302 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2029 -0.0982 1.1718 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2466 -2.2293 0.3427 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5559 -2.5230 0.7887 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7257 -1.8257 0.2394 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8967 -1.9455 -1.1520 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9704 -0.4593 0.7319 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3436 -0.0860 0.5074 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1961 -1.5475 -0.0086 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3936 -3.5969 0.5098 I 0 0 0 0 0 0 0 0 0 0 0 0 -1.0945 -1.1427 -0.4103 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1246 -2.1483 -0.4365 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9410 -3.1473 0.3672 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2822 -2.1788 -1.2196 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2368 -3.2615 -1.1270 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7914 -3.3427 0.2508 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7379 -4.3891 0.3271 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4290 -2.0202 0.6137 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4662 -1.7386 -0.2680 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2450 0.1948 -0.7017 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1116 0.9502 -1.2761 I 0 0 0 0 0 0 0 0 0 0 0 0 0.4803 4.4070 -3.7050 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7470 5.1293 -2.1208 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8962 4.6920 -2.6532 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5835 4.2227 -0.8505 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1014 2.9031 0.3187 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3192 4.9272 1.2622 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2416 5.7504 0.1371 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5034 2.6753 2.2529 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2401 4.0619 3.0703 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3046 2.1491 3.3652 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7604 -3.0182 -0.2254 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7826 -3.6475 0.6994 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5149 -2.4282 1.9337 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6883 -2.4167 0.6141 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1075 -2.3937 -1.5277 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8121 -0.2817 1.7988 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4475 0.3214 0.0954 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4528 0.0804 -0.4599 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5025 -1.4564 -1.9201 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0265 -3.2109 -1.8958 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6411 -4.1966 -1.3467 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0554 -3.5504 1.0514 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7348 -4.7882 1.2450 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6334 -1.2543 0.6064 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8213 -2.1173 1.6558 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8272 -2.6108 -0.5586 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 1 0 6 8 1 0 8 9 1 0 4 10 1 0 10 11 2 0 11 12 1 0 11 13 1 0 13 14 1 0 14 15 2 0 14 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 18 20 1 0 20 21 1 0 13 22 2 0 22 23 1 0 22 24 1 0 24 25 1 0 25 26 2 0 25 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 29 31 1 0 31 32 1 0 24 33 2 0 33 34 1 0 33 10 1 0 1 35 1 0 1 36 1 0 1 37 1 0 5 38 1 0 5 39 1 0 6 40 1 0 7 41 1 0 8 42 1 0 8 43 1 0 9 44 1 0 16 45 1 0 17 46 1 0 17 47 1 0 18 48 1 0 19 49 1 0 20 50 1 0 20 51 1 0 21 52 1 0 27 53 1 0 28 54 1 0 28 55 1 0 29 56 1 0 30 57 1 0 31 58 1 0 31 59 1 0 32 60 1 0 M END