REMARK Name = BDB029783 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.384 0.287 1.067 0.00 0.00 +0.004 A ATOM 2 C LIG 1 2.221 0.473 0.297 0.00 0.00 +0.026 A ATOM 3 C LIG 1 0.985 0.758 0.900 0.00 0.00 +0.075 A ATOM 4 C LIG 1 0.919 0.857 2.288 0.00 0.00 +0.154 A ATOM 5 F LIG 1 -0.250 1.123 2.895 0.00 0.00 -0.203 F ATOM 6 C LIG 1 2.065 0.676 3.062 0.00 0.00 +0.077 A ATOM 7 CL LIG 1 1.984 0.802 4.779 0.00 0.00 -0.081 Cl ATOM 8 C LIG 1 3.292 0.393 2.459 0.00 0.00 +0.033 A ENDROOT BRANCH 1 14 ATOM 9 C LIG 1 6.652 -0.386 -2.570 0.00 0.00 +0.086 C ATOM 10 C LIG 1 6.035 -0.289 -1.224 0.00 0.00 +0.107 A ATOM 11 N LIG 1 6.713 -0.524 -0.053 0.00 0.00 -0.337 N ATOM 12 C LIG 1 8.101 -0.897 0.069 0.00 0.00 +0.150 C ATOM 13 C LIG 1 5.840 -0.346 0.985 0.00 0.00 +0.115 A ATOM 14 C LIG 1 4.642 -0.004 0.397 0.00 0.00 +0.089 A ATOM 15 N LIG 1 4.781 0.027 -0.971 0.00 0.00 -0.233 NA ENDBRANCH 1 14 BRANCH 3 16 ATOM 16 C LIG 1 -0.204 0.941 0.026 0.00 0.00 +0.262 C ATOM 17 N LIG 1 -1.404 1.276 0.627 0.00 0.00 -0.228 N ATOM 18 H LIG 1 -1.554 1.114 1.627 0.00 0.00 +0.171 HD ATOM 19 O LIG 1 -0.122 0.790 -1.192 0.00 0.00 -0.269 OA BRANCH 17 20 ATOM 20 N LIG 1 -2.653 1.109 -0.251 0.00 0.00 -0.112 NA ATOM 21 H LIG 1 -2.362 0.896 -1.220 0.00 0.00 +0.171 HD BRANCH 20 22 ATOM 22 S LIG 1 -3.717 -0.108 0.304 0.00 0.00 +0.047 S ATOM 23 O LIG 1 -3.503 -1.266 -0.533 0.00 0.00 -0.157 OA ATOM 24 O LIG 1 -3.558 -0.169 1.743 0.00 0.00 -0.157 OA BRANCH 22 25 ATOM 25 C LIG 1 -5.315 0.627 -0.081 0.00 0.00 +0.154 C ATOM 26 C LIG 1 -6.429 -0.203 0.570 0.00 0.00 +0.056 C ATOM 27 C LIG 1 -7.734 -0.013 -0.181 0.00 0.00 +0.161 C ATOM 28 O LIG 1 -7.656 -0.427 -1.543 0.00 0.00 -0.380 OA ATOM 29 C LIG 1 -6.358 -0.371 -2.134 0.00 0.00 +0.161 C ATOM 30 C LIG 1 -5.529 0.783 -1.591 0.00 0.00 +0.056 C ENDBRANCH 22 25 ENDBRANCH 20 22 ENDBRANCH 17 20 ENDBRANCH 3 16 TORSDOF 5