REMARK Name = BDB040065 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.834 -0.004 0.112 0.00 0.00 -0.032 A ATOM 2 C LIG 1 -2.361 -1.126 -0.611 0.00 0.00 +0.017 A ATOM 3 C LIG 1 -1.014 -1.535 -0.557 0.00 0.00 +0.061 A ATOM 4 C LIG 1 -0.155 -0.788 0.243 0.00 0.00 -0.006 A ATOM 5 C LIG 1 1.310 -0.956 0.492 0.00 0.00 +0.150 C ATOM 6 N LIG 1 1.622 0.117 1.430 0.00 0.00 -0.263 N ATOM 7 C LIG 1 0.491 0.889 1.714 0.00 0.00 +0.251 C ATOM 8 O LIG 1 0.347 1.869 2.421 0.00 0.00 -0.270 OA ATOM 9 C LIG 1 -0.626 0.305 0.961 0.00 0.00 +0.043 A ATOM 10 C LIG 1 -1.946 0.716 0.921 0.00 0.00 +0.018 A ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 2.933 0.316 1.944 0.00 0.00 +0.037 A ATOM 12 C LIG 1 3.992 -0.516 1.538 0.00 0.00 +0.027 A ATOM 13 C LIG 1 5.330 -0.347 1.972 0.00 0.00 -0.036 A ATOM 14 C LIG 1 5.563 0.702 2.877 0.00 0.00 +0.004 A ATOM 15 C LIG 1 4.530 1.526 3.317 0.00 0.00 +0.002 A ATOM 16 C LIG 1 3.228 1.335 2.850 0.00 0.00 +0.023 A BRANCH 13 17 ATOM 17 C LIG 1 6.523 -1.285 1.411 0.00 0.00 +0.045 C ATOM 18 C LIG 1 7.622 -1.686 2.458 0.00 0.00 +0.090 C ATOM 19 C LIG 1 7.640 -3.100 1.847 0.00 0.00 +0.251 C ATOM 20 F LIG 1 8.578 -3.298 0.893 0.00 0.00 -0.206 F ATOM 21 F LIG 1 7.756 -4.118 2.726 0.00 0.00 -0.206 F ATOM 22 C LIG 1 6.218 -2.823 1.322 0.00 0.00 +0.090 C BRANCH 17 23 ATOM 23 C LIG 1 7.134 -0.671 0.123 0.00 0.00 +0.244 C ATOM 24 F LIG 1 7.758 0.491 0.483 0.00 0.00 -0.236 F BRANCH 23 25 ATOM 25 C LIG 1 6.113 -0.442 -0.943 0.00 0.00 +0.168 A ATOM 26 N LIG 1 5.675 0.779 -1.387 0.00 0.00 -0.318 N ATOM 27 C LIG 1 6.114 2.085 -0.975 0.00 0.00 +0.151 C ATOM 28 C LIG 1 4.693 0.522 -2.293 0.00 0.00 +0.224 A ATOM 29 N LIG 1 4.531 -0.774 -2.411 0.00 0.00 -0.138 NA ATOM 30 N LIG 1 5.433 -1.382 -1.574 0.00 0.00 -0.132 NA ENDBRANCH 23 25 ENDBRANCH 17 23 ENDBRANCH 13 17 ENDBRANCH 6 11 BRANCH 3 31 ATOM 31 C LIG 1 -0.522 -2.708 -1.362 0.00 0.00 +0.418 C ATOM 32 F LIG 1 -1.517 -3.527 -1.800 0.00 0.00 -0.166 F ATOM 33 F LIG 1 0.329 -3.503 -0.655 0.00 0.00 -0.166 F ATOM 34 F LIG 1 0.163 -2.319 -2.470 0.00 0.00 -0.166 F ENDBRANCH 3 31 BRANCH 1 35 ATOM 35 C LIG 1 -4.301 0.397 0.043 0.00 0.00 +0.120 C BRANCH 35 37 ATOM 36 C LIG 1 -6.276 0.459 -1.460 0.00 0.00 +0.074 C ATOM 37 N LIG 1 -4.793 0.472 -1.347 0.00 0.00 -0.293 NA ATOM 38 C LIG 1 -4.323 1.749 -1.963 0.00 0.00 +0.100 C ATOM 39 C LIG 1 -5.266 2.979 -1.789 0.00 0.00 +0.099 C ATOM 40 N LIG 1 -6.162 2.866 -0.629 0.00 0.00 -0.303 NA ATOM 41 C LIG 1 -6.997 4.049 -0.466 0.00 0.00 +0.105 C ATOM 42 C LIG 1 -6.971 1.629 -0.689 0.00 0.00 +0.103 C BRANCH 36 44 ATOM 43 C LIG 1 -6.459 -1.948 -2.286 0.00 0.00 +0.009 C ATOM 44 C LIG 1 -7.003 -0.911 -1.294 0.00 0.00 +0.001 C ATOM 45 C LIG 1 -7.033 -1.524 0.105 0.00 0.00 +0.009 C ENDBRANCH 36 44 ENDBRANCH 35 37 ENDBRANCH 1 35 TORSDOF 8