@MOLECULE (s)-cetirizine 52 54 0 0 0 SMALL GASTEIGER @ATOM 1 CL -6.2270 -3.1438 -0.5401 Cl 1 UNL1111111111 -0.0982 2 O 5.8107 -0.7180 -0.0170 O.3 1 UNL1111111111 -0.3677 3 O 9.2333 0.0389 0.1894 O.3 1 UNL1111111111 -0.5888 4 O 8.0936 -0.9471 -1.4549 O.2 1 UNL1111111111 -0.4528 5 N -0.5561 0.2844 0.2708 N.3 1 UNL1111111111 -0.4310 6 N 2.2233 -0.4562 0.3756 N.3 1 UNL1111111111 -0.4302 7 C -0.1283 -1.0057 0.8720 C.3 1 UNL1111111111 -0.1212 8 C 0.4980 1.2990 0.5253 C.3 1 UNL1111111111 -0.1235 9 C 1.1631 -1.4714 0.1598 C.3 1 UNL1111111111 -0.1143 10 C 1.7895 0.8444 -0.1932 C.3 1 UNL1111111111 -0.1163 11 C -1.8690 0.7182 0.8300 C.3 1 UNL1111111111 0.0138 12 C 3.5084 -0.8930 -0.2154 C.3 1 UNL1111111111 -0.1410 13 C -2.9482 -0.2886 0.4818 C.ar 1 UNL1111111111 -0.0221 14 C -2.3054 2.0376 0.2243 C.ar 1 UNL1111111111 -0.0194 15 C 4.6301 -0.3292 0.6818 C.3 1 UNL1111111111 -0.0451 16 C -2.9699 -0.9045 -0.7725 C.ar 1 UNL1111111111 -0.1176 17 C -3.9478 -0.5619 1.4178 C.ar 1 UNL1111111111 -0.1500 18 C -2.9022 2.9939 1.0464 C.ar 1 UNL1111111111 -0.1723 19 C -2.1549 2.2870 -1.1413 C.ar 1 UNL1111111111 -0.1396 20 C -3.9874 -1.7970 -1.0982 C.ar 1 UNL1111111111 -0.1688 21 C -4.9751 -1.4504 1.1044 C.ar 1 UNL1111111111 -0.1655 22 C -3.3509 4.1951 0.5019 C.ar 1 UNL1111111111 -0.1401 23 C -2.6011 3.4901 -1.6816 C.ar 1 UNL1111111111 -0.1433 24 C -4.9690 -2.0480 -0.1482 C.ar 1 UNL1111111111 0.0251 25 C -3.2012 4.4444 -0.8609 C.ar 1 UNL1111111111 -0.1525 26 C 6.9904 -0.3442 0.6686 C.3 1 UNL1111111111 -0.1160 27 C 8.0923 -0.4820 -0.3526 C.2 1 UNL1111111111 0.6224 28 H -0.9255 -1.7633 0.7158 H 1 UNL1111111111 0.1452 29 H 0.0515 -0.9301 1.9656 H 1 UNL1111111111 0.1287 30 H 0.1725 2.2774 0.1104 H 1 UNL1111111111 0.1470 31 H 0.6991 1.4465 1.6076 H 1 UNL1111111111 0.1286 32 H 1.4974 -2.4326 0.6045 H 1 UNL1111111111 0.1367 33 H 0.9515 -1.6489 -0.9168 H 1 UNL1111111111 0.1308 34 H 1.6062 0.7933 -1.2888 H 1 UNL1111111111 0.1316 35 H 2.5903 1.5932 -0.0209 H 1 UNL1111111111 0.1344 36 H -1.7992 0.8237 1.9493 H 1 UNL1111111111 0.1328 37 H 3.5825 -2.0017 -0.2337 H 1 UNL1111111111 0.1502 38 H 3.6577 -0.5604 -1.2651 H 1 UNL1111111111 0.1405 39 H 4.5855 0.7689 0.7636 H 1 UNL1111111111 0.1229 40 H 4.6096 -0.7796 1.6876 H 1 UNL1111111111 0.1299 41 H -2.1791 -0.6826 -1.4937 H 1 UNL1111111111 0.1783 42 H -3.9351 -0.0781 2.3933 H 1 UNL1111111111 0.1573 43 H -3.0254 2.8048 2.1105 H 1 UNL1111111111 0.1494 44 H -1.6838 1.5362 -1.7776 H 1 UNL1111111111 0.1689 45 H -4.0071 -2.2782 -2.0752 H 1 UNL1111111111 0.1717 46 H -5.7592 -1.6643 1.8285 H 1 UNL1111111111 0.1701 47 H -3.8209 4.9383 1.1426 H 1 UNL1111111111 0.1481 48 H -2.4841 3.6828 -2.7458 H 1 UNL1111111111 0.1499 49 H -3.5538 5.3820 -1.2844 H 1 UNL1111111111 0.1475 50 H 7.1583 -1.0355 1.5203 H 1 UNL1111111111 0.1585 51 H 6.9336 0.6952 1.0485 H 1 UNL1111111111 0.1579 52 H 10.0181 -0.0151 -0.4054 H 1 UNL1111111111 0.3590 @BOND 1 1 24 1 2 2 15 1 3 2 26 1 4 3 27 1 5 3 52 1 6 4 27 2 7 5 7 1 8 5 8 1 9 5 11 1 10 6 9 1 11 6 10 1 12 6 12 1 13 7 9 1 14 7 28 1 15 7 29 1 16 8 10 1 17 8 30 1 18 8 31 1 19 9 32 1 20 9 33 1 21 10 34 1 22 10 35 1 23 11 13 1 24 11 14 1 25 11 36 1 26 12 15 1 27 12 37 1 28 12 38 1 29 13 16 ar 30 13 17 ar 31 14 18 ar 32 14 19 ar 33 15 39 1 34 15 40 1 35 16 20 ar 36 16 41 1 37 17 21 ar 38 17 42 1 39 18 22 ar 40 18 43 1 41 19 23 ar 42 19 44 1 43 20 24 ar 44 20 45 1 45 21 24 ar 46 21 46 1 47 22 25 ar 48 22 47 1 49 23 25 ar 50 23 48 1 51 25 49 1 52 26 27 1 53 26 50 1 54 26 51 1