@MOLECULE vismodegib 41 43 0 0 0 SMALL GASTEIGER @ATOM 1 CL -1.7834 -0.1327 2.2439 Cl 1 UNL11111111 -0.0468 2 CL 5.9572 -1.6915 0.1211 Cl 1 UNL11111111 -0.0717 3 S -6.4295 0.9107 -0.3303 S.O2 1 UNL11111111 2.2326 4 O -6.4734 1.9506 0.6718 O.2 1 UNL11111111 -0.8995 5 O -6.7650 1.1735 -1.7114 O.2 1 UNL11111111 -0.9023 6 O -0.6914 -2.6239 -0.4145 O.2 1 UNL11111111 -0.4663 7 N 0.1995 -0.5232 -0.1859 N.am 1 UNL11111111 -0.5487 8 N 4.7268 1.9968 0.7748 N.ar 1 UNL11111111 -0.3678 9 C -4.7781 0.2459 -0.3150 C.ar 1 UNL11111111 -0.3479 10 C -2.2010 -0.8026 -0.3071 C.ar 1 UNL11111111 -0.1308 11 C -4.0152 0.3275 0.8469 C.ar 1 UNL11111111 -0.1103 12 C -4.2595 -0.3329 -1.4698 C.ar 1 UNL11111111 -0.0958 13 C 1.5702 -0.8657 -0.1284 C.ar 1 UNL11111111 0.2196 14 C -2.7323 -0.2068 0.8309 C.ar 1 UNL11111111 0.0026 15 C -2.9695 -0.8659 -1.4671 C.ar 1 UNL11111111 -0.1089 16 C 3.8513 -0.0518 -0.1255 C.ar 1 UNL11111111 0.0033 17 C -0.8453 -1.4310 -0.3031 C.2 1 UNL11111111 0.5757 18 C 2.4849 0.2032 -0.1835 C.ar 1 UNL11111111 -0.2076 19 C -7.4365 -0.4421 0.2340 C.3 1 UNL11111111 -0.7536 20 C 2.0277 -2.1843 -0.0053 C.ar 1 UNL11111111 -0.1888 21 C 4.2847 -1.3698 0.0061 C.ar 1 UNL11111111 -0.0294 22 C 4.8129 1.0639 -0.1969 C.ar 1 UNL11111111 0.1703 23 C 3.3955 -2.4334 0.0658 C.ar 1 UNL11111111 -0.1188 24 C 5.7588 1.1340 -1.2317 C.ar 1 UNL11111111 -0.2227 25 C 6.6572 2.1981 -1.2361 C.ar 1 UNL11111111 -0.0746 26 C 5.6012 3.0182 0.7592 C.ar 1 UNL11111111 0.0592 27 C 6.5876 3.1558 -0.2266 C.ar 1 UNL11111111 -0.2389 28 H -4.4019 0.8159 1.7515 H 1 UNL11111111 0.1953 29 H -4.8477 -0.3669 -2.3963 H 1 UNL11111111 0.1847 30 H -2.5651 -1.3359 -2.3663 H 1 UNL11111111 0.1738 31 H 2.1383 1.2343 -0.2557 H 1 UNL11111111 0.1766 32 H -0.0194 0.4686 -0.1059 H 1 UNL11111111 0.3235 33 H -7.1542 -0.7890 1.2350 H 1 UNL11111111 0.1855 34 H -7.4011 -1.3032 -0.4439 H 1 UNL11111111 0.1855 35 H -8.4938 -0.1440 0.2986 H 1 UNL11111111 0.1954 36 H 1.3274 -3.0224 0.0451 H 1 UNL11111111 0.2011 37 H 3.7554 -3.4589 0.1727 H 1 UNL11111111 0.1753 38 H 5.7880 0.3723 -2.0071 H 1 UNL11111111 0.1756 39 H 7.4090 2.2774 -2.0212 H 1 UNL11111111 0.1583 40 H 5.4937 3.7433 1.5746 H 1 UNL11111111 0.1718 41 H 7.2797 3.9918 -0.1999 H 1 UNL11111111 0.1653 @BOND 1 1 14 1 2 2 21 1 3 3 4 2 4 3 5 2 5 3 9 1 6 3 19 1 7 6 17 2 8 7 13 1 9 7 17 am 10 7 32 1 11 8 22 ar 12 8 26 ar 13 9 11 ar 14 9 12 ar 15 10 14 ar 16 10 15 ar 17 10 17 1 18 11 14 ar 19 11 28 1 20 12 15 ar 21 12 29 1 22 13 18 ar 23 13 20 ar 24 15 30 1 25 16 18 ar 26 16 21 ar 27 16 22 1 28 18 31 1 29 19 33 1 30 19 34 1 31 19 35 1 32 20 23 ar 33 20 36 1 34 21 23 ar 35 22 24 ar 36 23 37 1 37 24 25 ar 38 24 38 1 39 25 27 ar 40 25 39 1 41 26 27 ar 42 26 40 1 43 27 41 1