REMARK Name = BDB030193 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.209 0.452 1.222 0.00 0.00 +0.262 C ATOM 2 N LIG 1 0.910 1.244 1.027 0.00 0.00 -0.228 N ATOM 3 H LIG 1 0.979 1.863 0.214 0.00 0.00 +0.171 HD ATOM 4 O LIG 1 -0.169 -0.534 1.956 0.00 0.00 -0.269 OA ENDROOT BRANCH 1 7 ATOM 5 C LIG 1 -3.826 0.353 0.090 0.00 0.00 +0.004 A ATOM 6 C LIG 1 -2.613 0.056 0.735 0.00 0.00 +0.026 A ATOM 7 C LIG 1 -1.459 0.824 0.508 0.00 0.00 +0.075 A ATOM 8 C LIG 1 -1.527 1.899 -0.376 0.00 0.00 +0.154 A ATOM 9 F LIG 1 -0.440 2.649 -0.618 0.00 0.00 -0.203 F ATOM 10 C LIG 1 -2.725 2.205 -1.020 0.00 0.00 +0.077 A ATOM 11 CL LIG 1 -2.812 3.538 -2.110 0.00 0.00 -0.081 Cl ATOM 12 C LIG 1 -3.870 1.440 -0.792 0.00 0.00 +0.033 A BRANCH 5 16 ATOM 13 C LIG 1 -8.344 -1.713 0.012 0.00 0.00 +0.150 C ATOM 14 N LIG 1 -6.979 -1.377 0.325 0.00 0.00 -0.339 N ATOM 15 C LIG 1 -6.222 -0.407 -0.272 0.00 0.00 +0.115 A ATOM 16 C LIG 1 -4.996 -0.469 0.359 0.00 0.00 +0.089 A ATOM 17 N LIG 1 -5.009 -1.456 1.319 0.00 0.00 -0.236 NA ATOM 18 C LIG 1 -6.212 -1.982 1.275 0.00 0.00 +0.199 A ENDBRANCH 5 16 ENDBRANCH 1 7 BRANCH 2 19 ATOM 19 N LIG 1 2.241 0.628 1.488 0.00 0.00 -0.112 NA ATOM 20 H LIG 1 2.047 -0.237 2.021 0.00 0.00 +0.171 HD BRANCH 19 21 ATOM 21 S LIG 1 3.304 0.265 0.192 0.00 0.00 +0.050 S ATOM 22 O LIG 1 3.197 -1.162 -0.026 0.00 0.00 -0.157 OA ATOM 23 O LIG 1 3.017 1.222 -0.857 0.00 0.00 -0.157 OA BRANCH 21 24 ATOM 24 C LIG 1 4.891 0.630 0.966 0.00 0.00 +0.243 C BRANCH 24 25 ATOM 25 C LIG 1 5.989 0.428 -0.024 0.00 0.00 +0.080 A ATOM 26 N LIG 1 6.528 -0.791 -0.364 0.00 0.00 -0.268 N ATOM 27 C LIG 1 6.185 -2.109 0.123 0.00 0.00 +0.172 C ATOM 28 N LIG 1 7.512 -0.698 -1.282 0.00 0.00 -0.178 NA ATOM 29 C LIG 1 7.584 0.607 -1.549 0.00 0.00 +0.154 A ATOM 30 C LIG 1 6.665 1.351 -0.795 0.00 0.00 +0.083 A ATOM 31 CL LIG 1 6.465 3.031 -0.853 0.00 0.00 -0.080 Cl ENDBRANCH 24 25 ENDBRANCH 21 24 ENDBRANCH 19 21 ENDBRANCH 2 19 TORSDOF 6