REMARK Name = BDB005123 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.921 0.888 -2.295 0.00 0.00 -0.029 A ATOM 2 C LIG 1 1.343 0.921 -0.954 0.00 0.00 +0.028 A ATOM 3 C LIG 1 2.653 0.577 -0.594 0.00 0.00 +0.034 A ATOM 4 C LIG 1 3.548 0.203 -1.596 0.00 0.00 +0.023 A ATOM 5 C LIG 1 3.141 0.164 -2.933 0.00 0.00 +0.002 A ATOM 6 C LIG 1 1.834 0.502 -3.282 0.00 0.00 +0.005 A ENDROOT BRANCH 3 7 ATOM 7 N LIG 1 2.983 0.643 0.776 0.00 0.00 -0.281 N ATOM 8 H LIG 1 2.229 0.926 1.388 0.00 0.00 +0.155 HD ATOM 9 C LIG 1 4.178 0.281 1.367 0.00 0.00 +0.248 C ATOM 10 O LIG 1 5.149 -0.228 0.822 0.00 0.00 -0.270 OA BRANCH 9 11 ATOM 11 C LIG 1 4.249 0.510 2.839 0.00 0.00 +0.038 A ATOM 12 C LIG 1 4.975 -0.398 3.624 0.00 0.00 +0.027 A ATOM 13 C LIG 1 5.086 -0.230 5.019 0.00 0.00 +0.074 A ATOM 14 C LIG 1 4.462 0.876 5.609 0.00 0.00 +0.053 A ATOM 15 CL LIG 1 4.536 1.173 7.307 0.00 0.00 -0.083 Cl ATOM 16 C LIG 1 3.751 1.794 4.826 0.00 0.00 +0.021 A ATOM 17 C LIG 1 3.647 1.617 3.444 0.00 0.00 +0.014 A BRANCH 13 18 ATOM 18 C LIG 1 5.865 -1.225 5.838 0.00 0.00 +0.419 C ATOM 19 F LIG 1 6.919 -0.667 6.493 0.00 0.00 -0.166 F ATOM 20 F LIG 1 6.397 -2.234 5.089 0.00 0.00 -0.166 F ATOM 21 F LIG 1 5.105 -1.843 6.783 0.00 0.00 -0.166 F ENDBRANCH 13 18 ENDBRANCH 9 11 ENDBRANCH 3 7 BRANCH 1 22 ATOM 22 C LIG 1 -0.502 1.250 -2.652 0.00 0.00 +0.138 C BRANCH 22 23 ATOM 23 N LIG 1 -1.393 0.236 -2.100 0.00 0.00 -0.324 N ATOM 24 H LIG 1 -1.122 -0.689 -2.424 0.00 0.00 +0.148 HD BRANCH 23 28 ATOM 25 C LIG 1 -6.013 -1.189 -1.752 0.00 0.00 +0.063 A ATOM 26 C LIG 1 -5.057 -0.255 -2.204 0.00 0.00 +0.088 A ATOM 27 C LIG 1 -3.706 -0.505 -1.895 0.00 0.00 +0.041 A ATOM 28 C LIG 1 -2.764 0.434 -2.368 0.00 0.00 +0.130 A ATOM 29 N LIG 1 -3.128 1.534 -3.043 0.00 0.00 -0.220 NA ATOM 30 C LIG 1 -4.429 1.686 -3.280 0.00 0.00 +0.223 A ATOM 31 C LIG 1 -3.347 -1.647 -1.135 0.00 0.00 +0.013 A ATOM 32 C LIG 1 -4.304 -2.552 -0.697 0.00 0.00 +0.002 A ATOM 33 N LIG 1 -5.402 0.848 -2.907 0.00 0.00 -0.235 NA ATOM 34 C LIG 1 -5.634 -2.325 -1.010 0.00 0.00 +0.015 A BRANCH 25 38 ATOM 35 N LIG 1 -7.918 0.017 -2.734 0.00 0.00 -0.325 N ATOM 36 H LIG 1 -8.908 0.121 -2.907 0.00 0.00 +0.145 HD ATOM 37 H LIG 1 -7.267 0.720 -3.072 0.00 0.00 +0.145 HD ATOM 38 C LIG 1 -7.481 -1.055 -2.016 0.00 0.00 +0.244 C ATOM 39 O LIG 1 -8.286 -1.883 -1.603 0.00 0.00 -0.270 OA ENDBRANCH 25 38 ENDBRANCH 23 28 ENDBRANCH 22 23 ENDBRANCH 1 22 TORSDOF 7