@MOLECULE lafutidine 59 61 0 0 0 SMALL GASTEIGER @ATOM 1 S 0.6012 -1.7906 0.5366 S.O 1 UNL1111111111 1.1835 2 O 2.0610 1.9156 -1.3628 O.3 1 UNL1111111111 -0.3342 3 O -2.6096 -3.4688 1.0310 O.2 1 UNL1111111111 -0.1804 4 O -0.1207 -0.8161 1.3722 O.2 1 UNL1111111111 -0.7477 5 O 3.9711 -0.6471 1.4691 O.2 1 UNL1111111111 -0.5162 6 N -2.7518 2.4357 -0.1914 N.3 1 UNL1111111111 -0.4188 7 N 2.1990 2.8544 0.7668 N.ar 1 UNL1111111111 -0.4918 8 N 3.7549 -1.8984 -0.3970 N.am 1 UNL1111111111 -0.6022 9 C -2.6870 1.0594 0.3629 C.3 1 UNL1111111111 -0.1193 10 C -4.1622 2.8407 -0.4200 C.3 1 UNL1111111111 -0.1052 11 C -3.2748 0.0797 -0.6656 C.3 1 UNL1111111111 -0.2711 12 C -4.7931 1.8962 -1.4618 C.3 1 UNL1111111111 -0.2731 13 C -4.7310 0.4437 -0.9749 C.3 1 UNL1111111111 -0.2671 14 C -2.0784 3.4023 0.7121 C.3 1 UNL1111111111 -0.1453 15 C -0.5860 3.1935 0.7054 C.ar 1 UNL1111111111 0.1227 16 C 0.0633 2.6517 -0.3961 C.ar 1 UNL1111111111 -0.2992 17 C 0.1616 3.5759 1.8305 C.ar 1 UNL1111111111 -0.3392 18 C 1.4561 2.4844 -0.2952 C.ar 1 UNL1111111111 0.3966 19 C 1.5447 3.3910 1.8184 C.ar 1 UNL1111111111 0.1215 20 C 3.4284 1.5045 -1.1676 C.3 1 UNL1111111111 -0.0538 21 C 3.6978 0.6454 -2.3585 C.2 1 UNL1111111111 -0.1240 22 C -0.2265 -3.4300 0.8430 C.3 1 UNL1111111111 -0.5309 23 C 2.1579 -2.2004 1.4483 C.3 1 UNL1111111111 -0.6352 24 C 4.8491 -1.1841 -1.0732 C.3 1 UNL1111111111 -0.0709 25 C 4.3411 -0.5243 -2.3255 C.2 1 UNL1111111111 -0.2270 26 C -1.5210 -3.4429 0.1694 C.ar 1 UNL1111111111 0.1333 27 C 3.3425 -1.4875 0.8608 C.2 1 UNL1111111111 0.6036 28 C -1.9504 -3.4603 -1.1327 C.ar 1 UNL1111111111 -0.2556 29 C -3.3904 -3.4962 -1.0874 C.ar 1 UNL1111111111 -0.2296 30 C -3.7362 -3.4979 0.2360 C.ar 1 UNL1111111111 -0.0200 31 H -1.6169 0.8041 0.5571 H 1 UNL1111111111 0.1745 32 H -3.2142 0.9613 1.3339 H 1 UNL1111111111 0.1139 33 H -4.7661 2.8353 0.5116 H 1 UNL1111111111 0.1099 34 H -4.1666 3.8797 -0.8141 H 1 UNL1111111111 0.1294 35 H -3.1984 -0.9530 -0.2803 H 1 UNL1111111111 0.1384 36 H -2.6699 0.1121 -1.5920 H 1 UNL1111111111 0.1481 37 H -4.2446 1.9921 -2.4191 H 1 UNL1111111111 0.1486 38 H -5.8342 2.1991 -1.6615 H 1 UNL1111111111 0.1248 39 H -5.1434 -0.2367 -1.7399 H 1 UNL1111111111 0.1258 40 H -5.3578 0.3121 -0.0746 H 1 UNL1111111111 0.1321 41 H -2.4719 3.3570 1.7534 H 1 UNL1111111111 0.1327 42 H -2.2820 4.4355 0.3362 H 1 UNL1111111111 0.1572 43 H -0.4807 2.3406 -1.2861 H 1 UNL1111111111 0.2038 44 H -0.3252 3.9927 2.7038 H 1 UNL1111111111 0.1675 45 H 2.1769 3.6694 2.6696 H 1 UNL1111111111 0.1672 46 H 4.0674 2.4088 -1.1463 H 1 UNL1111111111 0.1514 47 H 3.5280 0.9895 -0.1895 H 1 UNL1111111111 0.1797 48 H 0.4202 -4.2485 0.4763 H 1 UNL1111111111 0.1729 49 H -0.3472 -3.5980 1.9352 H 1 UNL1111111111 0.1915 50 H 3.3099 1.0554 -3.2953 H 1 UNL1111111111 0.1574 51 H 2.3413 -3.2842 1.4999 H 1 UNL1111111111 0.1794 52 H 2.0460 -1.8691 2.5083 H 1 UNL1111111111 0.2180 53 H 5.3097 -0.4393 -0.3747 H 1 UNL1111111111 0.1821 54 H 5.6572 -1.9160 -1.3053 H 1 UNL1111111111 0.1345 55 H 4.5259 -1.0864 -3.2386 H 1 UNL1111111111 0.1418 56 H 3.2042 -2.5064 -0.9744 H 1 UNL1111111111 0.3055 57 H -1.3664 -3.4457 -2.0266 H 1 UNL1111111111 0.1683 58 H -4.0324 -3.5132 -1.9418 H 1 UNL1111111111 0.1667 59 H -4.6449 -3.5112 0.7906 H 1 UNL1111111111 0.1734 @BOND 1 1 4 2 2 1 22 1 3 1 23 1 4 2 18 1 5 2 20 1 6 3 26 ar 7 3 30 ar 8 5 27 2 9 6 9 1 10 6 10 1 11 6 14 1 12 7 18 ar 13 7 19 ar 14 8 24 1 15 8 27 am 16 8 56 1 17 9 11 1 18 9 31 1 19 9 32 1 20 10 12 1 21 10 33 1 22 10 34 1 23 11 13 1 24 11 35 1 25 11 36 1 26 12 13 1 27 12 37 1 28 12 38 1 29 13 39 1 30 13 40 1 31 14 15 1 32 14 41 1 33 14 42 1 34 15 16 ar 35 15 17 ar 36 16 18 ar 37 16 43 1 38 17 19 ar 39 17 44 1 40 19 45 1 41 20 21 1 42 20 46 1 43 20 47 1 44 21 25 2 45 21 50 1 46 22 26 1 47 22 48 1 48 22 49 1 49 23 27 1 50 23 51 1 51 23 52 1 52 24 25 1 53 24 53 1 54 24 54 1 55 25 55 1 56 26 28 ar 57 28 29 ar 58 28 57 1 59 29 30 ar 60 29 58 1 61 30 59 1