HMDB0005032 RDKit 3D Cetirizine 52 54 0 0 0 0 0 0 0 0999 V2000 6.3048 1.0572 1.3580 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2945 0.4364 0.2720 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2379 -0.5508 0.0723 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3071 0.7530 -0.7540 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4021 1.7239 -0.4722 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5704 1.5339 0.6113 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7610 0.2986 0.4111 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8527 0.0140 1.4845 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7738 0.9263 1.6258 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2953 0.7490 0.5619 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5507 -0.5575 0.1867 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7720 -1.0011 -0.3152 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1321 -0.4551 -1.6176 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2274 0.8461 -1.9925 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5588 1.2641 -3.2637 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8161 0.3464 -4.2370 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7323 -0.9804 -3.9023 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4022 -1.3898 -2.6374 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8383 -0.7758 0.7090 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0551 -0.2394 0.3647 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9968 -0.0577 1.3580 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7858 -0.3833 2.6725 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9684 -0.1596 3.9368 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.5665 -0.9211 3.0183 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6198 -1.1041 2.0220 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5041 -1.5110 0.2670 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3756 -1.3538 1.4645 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2183 -0.4573 0.2195 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8581 1.1063 -1.6882 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8195 -0.1918 -1.1193 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0771 1.5721 1.5996 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8747 2.4333 0.5866 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4206 -0.5854 0.2514 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1687 0.4213 -0.5189 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1742 1.9600 1.6343 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2693 0.7072 2.6006 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2293 1.2481 0.9133 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0672 1.3474 -0.3005 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7262 -2.1306 -0.3976 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0441 1.6044 -1.2418 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6209 2.3251 -3.5146 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0816 0.6737 -5.2542 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9426 -1.7061 -4.6979 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3616 -2.4528 -2.4693 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2917 0.0442 -0.6696 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9652 0.3639 1.1133 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3501 -1.1978 4.0596 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6730 -1.5366 2.3728 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0804 -2.5559 0.2522 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1297 -1.4296 -0.6462 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8032 -1.6082 2.3628 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2587 -2.0260 1.3476 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 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 2 0 12 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 22 24 1 0 24 25 2 0 11 26 1 0 26 27 1 0 27 8 1 0 18 13 1 0 25 19 1 0 3 28 1 0 4 29 1 0 4 30 1 0 6 31 1 0 6 32 1 0 7 33 1 0 7 34 1 0 9 35 1 0 9 36 1 0 10 37 1 0 10 38 1 0 12 39 1 0 14 40 1 0 15 41 1 0 16 42 1 0 17 43 1 0 18 44 1 0 20 45 1 0 21 46 1 0 24 47 1 0 25 48 1 0 26 49 1 0 26 50 1 0 27 51 1 0 27 52 1 0 M END