REMARK Name = BDB005126 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.609 -1.479 -1.562 0.00 0.00 -0.029 A ATOM 2 C LIG 1 -0.334 -1.192 -0.557 0.00 0.00 +0.028 A ATOM 3 C LIG 1 -1.643 -0.779 -0.861 0.00 0.00 +0.034 A ATOM 4 C LIG 1 -1.985 -0.656 -2.211 0.00 0.00 +0.023 A ATOM 5 C LIG 1 -1.060 -0.934 -3.222 0.00 0.00 +0.002 A ATOM 6 C LIG 1 0.232 -1.342 -2.901 0.00 0.00 +0.005 A ENDROOT BRANCH 3 7 ATOM 7 N LIG 1 -2.525 -0.506 0.209 0.00 0.00 -0.285 N ATOM 8 H LIG 1 -2.097 -0.678 1.110 0.00 0.00 +0.155 HD BRANCH 7 9 ATOM 9 C LIG 1 -3.803 -0.073 0.146 0.00 0.00 +0.198 A ATOM 10 N LIG 1 -4.495 0.114 1.319 0.00 0.00 -0.326 N ATOM 11 H LIG 1 -4.126 -0.047 2.242 0.00 0.00 +0.169 HD ATOM 12 C LIG 1 -5.759 0.554 1.025 0.00 0.00 +0.068 A ATOM 13 C LIG 1 -5.776 0.614 -0.361 0.00 0.00 +0.091 A ATOM 14 C LIG 1 -6.943 1.031 -1.015 0.00 0.00 +0.030 A ATOM 15 C LIG 1 -8.060 1.378 -0.241 0.00 0.00 +0.014 A ATOM 16 C LIG 1 -8.024 1.321 1.164 0.00 0.00 +0.057 A ATOM 17 C LIG 1 -6.854 0.892 1.824 0.00 0.00 +0.040 A ATOM 18 N LIG 1 -4.568 0.226 -0.881 0.00 0.00 -0.214 NA BRANCH 16 19 ATOM 19 C LIG 1 -9.253 1.681 1.968 0.00 0.00 +0.417 C ATOM 20 F LIG 1 -8.956 2.165 3.207 0.00 0.00 -0.166 F ATOM 21 F LIG 1 -10.023 2.634 1.373 0.00 0.00 -0.166 F ATOM 22 F LIG 1 -10.070 0.611 2.171 0.00 0.00 -0.166 F ENDBRANCH 16 19 ENDBRANCH 7 9 ENDBRANCH 3 7 BRANCH 1 23 ATOM 23 C LIG 1 2.010 -1.907 -1.189 0.00 0.00 +0.138 C BRANCH 23 24 ATOM 24 N LIG 1 2.692 -0.776 -0.571 0.00 0.00 -0.324 N ATOM 25 H LIG 1 2.655 0.037 -1.180 0.00 0.00 +0.148 HD BRANCH 24 29 ATOM 26 C LIG 1 6.887 0.757 1.311 0.00 0.00 +0.063 A ATOM 27 C LIG 1 6.115 -0.274 0.735 0.00 0.00 +0.088 A ATOM 28 C LIG 1 4.782 0.025 0.392 0.00 0.00 +0.041 A ATOM 29 C LIG 1 4.031 -1.015 -0.196 0.00 0.00 +0.130 A ATOM 30 N LIG 1 4.535 -2.243 -0.384 0.00 0.00 -0.220 NA ATOM 31 C LIG 1 5.802 -2.431 -0.020 0.00 0.00 +0.223 A ATOM 32 C LIG 1 4.252 1.316 0.648 0.00 0.00 +0.013 A ATOM 33 C LIG 1 5.028 2.315 1.218 0.00 0.00 +0.002 A ATOM 34 N LIG 1 6.613 -1.512 0.516 0.00 0.00 -0.235 NA ATOM 35 C LIG 1 6.345 2.036 1.545 0.00 0.00 +0.015 A BRANCH 26 39 ATOM 36 N LIG 1 8.915 -0.622 1.496 0.00 0.00 -0.325 N ATOM 37 H LIG 1 9.873 -0.756 1.787 0.00 0.00 +0.145 HD ATOM 38 H LIG 1 8.395 -1.396 1.093 0.00 0.00 +0.145 HD ATOM 39 C LIG 1 8.318 0.583 1.716 0.00 0.00 +0.244 C ATOM 40 O LIG 1 8.954 1.494 2.237 0.00 0.00 -0.270 OA ENDBRANCH 26 39 ENDBRANCH 24 29 ENDBRANCH 23 24 ENDBRANCH 1 23 TORSDOF 7