REMARK Name = BDB029824 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.252 -1.987 2.277 0.00 0.00 -0.228 N ATOM 2 H LIG 1 0.217 -1.650 3.120 0.00 0.00 +0.171 HD ATOM 3 C LIG 1 0.386 -1.808 1.057 0.00 0.00 +0.262 C ATOM 4 O LIG 1 -0.213 -1.819 -0.017 0.00 0.00 -0.269 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 1.858 -1.582 1.082 0.00 0.00 +0.075 A ATOM 6 C LIG 1 2.588 -1.501 2.266 0.00 0.00 +0.154 A ATOM 7 F LIG 1 1.972 -1.626 3.454 0.00 0.00 -0.203 F ATOM 8 C LIG 1 3.965 -1.286 2.232 0.00 0.00 +0.077 A ATOM 9 CL LIG 1 4.867 -1.190 3.698 0.00 0.00 -0.081 Cl ATOM 10 C LIG 1 4.633 -1.147 1.014 0.00 0.00 +0.033 A ATOM 11 C LIG 1 3.923 -1.222 -0.190 0.00 0.00 +0.004 A ATOM 12 C LIG 1 2.535 -1.440 -0.142 0.00 0.00 +0.026 A BRANCH 11 13 ATOM 13 C LIG 1 4.579 -1.082 -1.482 0.00 0.00 +0.089 A ATOM 14 N LIG 1 3.902 -1.185 -2.677 0.00 0.00 -0.236 NA ATOM 15 C LIG 1 4.803 -1.007 -3.615 0.00 0.00 +0.199 A ATOM 16 N LIG 1 6.037 -0.791 -3.078 0.00 0.00 -0.339 N ATOM 17 C LIG 1 7.247 -0.560 -3.824 0.00 0.00 +0.150 C ATOM 18 C LIG 1 5.916 -0.835 -1.716 0.00 0.00 +0.115 A ENDBRANCH 11 13 ENDBRANCH 3 5 BRANCH 1 19 ATOM 19 N LIG 1 -1.754 -1.824 2.284 0.00 0.00 -0.112 NA ATOM 20 H LIG 1 -2.294 -2.530 2.793 0.00 0.00 +0.171 HD BRANCH 19 21 ATOM 21 S LIG 1 -2.339 -0.250 2.541 0.00 0.00 +0.045 S ATOM 22 O LIG 1 -1.195 0.604 2.791 0.00 0.00 -0.157 OA ATOM 23 O LIG 1 -3.402 -0.385 3.513 0.00 0.00 -0.157 OA BRANCH 21 24 ATOM 24 C LIG 1 -3.029 0.119 0.930 0.00 0.00 +0.191 C BRANCH 24 28 ATOM 25 C LIG 1 -5.941 2.366 -1.834 0.00 0.00 +0.104 C ATOM 26 N LIG 1 -5.352 1.725 -0.667 0.00 0.00 -0.305 NA ATOM 27 C LIG 1 -3.909 1.948 -0.578 0.00 0.00 +0.089 C ATOM 28 C LIG 1 -3.579 1.546 0.862 0.00 0.00 +0.027 C ATOM 29 C LIG 1 -4.912 1.699 1.613 0.00 0.00 +0.022 C ATOM 30 C LIG 1 -5.888 2.254 0.586 0.00 0.00 +0.084 C ENDBRANCH 24 28 ENDBRANCH 21 24 ENDBRANCH 19 21 ENDBRANCH 1 19 TORSDOF 6