REMARK Name = BDB062654 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.685 -0.492 1.132 0.00 0.00 +0.035 C ATOM 2 C LIG 1 -0.245 -1.212 1.162 0.00 0.00 +0.061 C ATOM 3 C LIG 1 0.720 -0.246 0.455 0.00 0.00 +0.149 C ATOM 4 N LIG 1 0.150 1.084 0.732 0.00 0.00 -0.301 NA ATOM 5 H LIG 1 0.293 1.292 1.726 0.00 0.00 +0.123 HD ATOM 6 C LIG 1 -1.299 0.925 0.501 0.00 0.00 +0.067 C ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 -0.091 -2.644 0.653 0.00 0.00 -0.005 A ATOM 8 C LIG 1 -0.213 -2.994 -0.702 0.00 0.00 +0.145 A ATOM 9 F LIG 1 -0.461 -2.036 -1.610 0.00 0.00 -0.204 F ATOM 10 C LIG 1 -0.069 -4.316 -1.134 0.00 0.00 +0.076 A ATOM 11 CL LIG 1 -0.251 -4.715 -2.800 0.00 0.00 -0.081 Cl ATOM 12 C LIG 1 0.225 -5.320 -0.216 0.00 0.00 +0.023 A ATOM 13 C LIG 1 0.390 -4.994 1.128 0.00 0.00 +0.002 A ATOM 14 C LIG 1 0.236 -3.670 1.558 0.00 0.00 +0.007 A ENDBRANCH 2 7 BRANCH 1 15 ATOM 15 C LIG 1 -2.272 -0.361 2.581 0.00 0.00 -0.003 A ATOM 16 C LIG 1 -3.150 0.679 2.948 0.00 0.00 +0.129 A ATOM 17 F LIG 1 -3.545 1.594 2.051 0.00 0.00 -0.205 F ATOM 18 C LIG 1 -3.699 0.781 4.226 0.00 0.00 +0.058 A ATOM 19 C LIG 1 -3.412 -0.187 5.174 0.00 0.00 +0.044 A ATOM 20 CL LIG 1 -4.090 -0.078 6.749 0.00 0.00 -0.083 Cl ATOM 21 C LIG 1 -2.598 -1.263 4.841 0.00 0.00 +0.020 A ATOM 22 C LIG 1 -2.051 -1.356 3.555 0.00 0.00 +0.008 A ENDBRANCH 1 15 BRANCH 3 23 ATOM 23 C LIG 1 2.166 -0.277 0.999 0.00 0.00 +0.235 C ATOM 24 N LIG 1 3.063 0.251 0.084 0.00 0.00 -0.281 N ATOM 25 H LIG 1 2.683 0.599 -0.794 0.00 0.00 +0.155 HD ATOM 26 O LIG 1 2.433 -0.681 2.129 0.00 0.00 -0.274 OA BRANCH 24 27 ATOM 27 C LIG 1 4.460 0.396 0.199 0.00 0.00 +0.076 A ATOM 28 C LIG 1 5.143 0.902 -0.933 0.00 0.00 +0.142 A ATOM 29 C LIG 1 6.530 1.073 -0.893 0.00 0.00 +0.062 A ATOM 30 C LIG 1 7.234 0.749 0.276 0.00 0.00 +0.062 A ATOM 31 C LIG 1 6.563 0.230 1.387 0.00 0.00 +0.017 A ATOM 32 C LIG 1 5.178 0.059 1.348 0.00 0.00 +0.028 A BRANCH 28 33 ATOM 33 O LIG 1 4.347 1.189 -2.020 0.00 0.00 -0.493 OA ATOM 34 C LIG 1 4.995 1.559 -3.229 0.00 0.00 +0.277 C ENDBRANCH 28 33 BRANCH 30 35 ATOM 35 C LIG 1 8.704 0.906 0.356 0.00 0.00 +0.337 C ATOM 36 O LIG 1 9.431 0.089 0.893 0.00 0.00 -0.245 OA BRANCH 35 37 ATOM 37 O LIG 1 9.143 2.058 -0.198 0.00 0.00 -0.477 OA ATOM 38 H LIG 1 8.444 2.707 -0.409 0.00 0.00 +0.295 HD ENDBRANCH 35 37 ENDBRANCH 30 35 ENDBRANCH 24 27 ENDBRANCH 3 23 BRANCH 1 39 ATOM 39 C LIG 1 -2.756 -1.299 0.311 0.00 0.00 +0.094 C BRANCH 39 40 ATOM 40 N LIG 1 -4.135 -0.787 0.351 0.00 0.00 -0.315 NA ATOM 41 H LIG 1 -4.170 0.224 0.227 0.00 0.00 +0.122 HD BRANCH 40 42 ATOM 42 C LIG 1 -5.022 -1.472 -0.588 0.00 0.00 +0.080 C BRANCH 42 44 ATOM 43 C LIG 1 -5.556 0.452 -2.183 0.00 0.00 +0.005 C ATOM 44 C LIG 1 -4.955 -0.943 -2.027 0.00 0.00 +0.012 C ENDBRANCH 42 44 ENDBRANCH 40 42 ENDBRANCH 39 40 ENDBRANCH 1 39 BRANCH 6 45 ATOM 45 C LIG 1 -1.629 1.124 -1.003 0.00 0.00 +0.025 C BRANCH 45 46 ATOM 46 C LIG 1 -1.277 2.488 -1.677 0.00 0.00 -0.036 C ATOM 47 C LIG 1 0.235 2.666 -1.898 0.00 0.00 +0.010 C ATOM 48 C LIG 1 -1.818 3.676 -0.867 0.00 0.00 +0.010 C ATOM 49 C LIG 1 -1.952 2.502 -3.067 0.00 0.00 +0.010 C ENDBRANCH 45 46 ENDBRANCH 6 45 TORSDOF 13