REMARK Name = BDB004505 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.309 -0.096 1.599 0.00 0.00 +0.150 C ATOM 2 C LIG 1 -0.440 -0.178 0.062 0.00 0.00 +0.069 C ATOM 3 C LIG 1 -1.688 -1.073 -0.132 0.00 0.00 +0.101 C ATOM 4 C LIG 1 -2.999 -0.291 -0.234 0.00 0.00 -0.009 A ATOM 5 C LIG 1 -3.556 -0.497 -1.498 0.00 0.00 +0.039 A ATOM 6 C LIG 1 -4.735 0.090 -1.908 0.00 0.00 +0.043 A ATOM 7 C LIG 1 -5.381 0.917 -0.992 0.00 0.00 +0.043 A ATOM 8 C LIG 1 -4.851 1.132 0.291 0.00 0.00 +0.020 A ATOM 9 CL LIG 1 -6.856 1.684 -1.435 0.00 0.00 -0.083 Cl ATOM 10 N LIG 1 -2.766 -1.362 -2.231 0.00 0.00 -0.284 N ATOM 11 H LIG 1 -2.949 -1.680 -3.173 0.00 0.00 +0.155 HD ATOM 12 C LIG 1 -3.651 0.525 0.679 0.00 0.00 +0.008 A ATOM 13 C LIG 1 -1.656 -1.783 -1.513 0.00 0.00 +0.230 C ATOM 14 O LIG 1 -0.823 -2.566 -1.937 0.00 0.00 -0.274 OA ATOM 15 C LIG 1 -1.597 -2.069 1.070 0.00 0.00 +0.039 C ATOM 16 C LIG 1 -0.551 -3.208 0.914 0.00 0.00 +0.029 C ATOM 17 C LIG 1 -0.339 -4.030 2.200 0.00 0.00 +0.077 C ATOM 18 C LIG 1 -1.606 -4.186 3.028 0.00 0.00 +0.249 C ATOM 19 F LIG 1 -1.598 -5.401 3.637 0.00 0.00 -0.206 F ATOM 20 F LIG 1 -1.648 -3.271 4.031 0.00 0.00 -0.206 F ATOM 21 C LIG 1 -2.867 -4.056 2.199 0.00 0.00 +0.077 C ATOM 22 C LIG 1 -2.958 -2.725 1.440 0.00 0.00 +0.029 C ATOM 23 N LIG 1 -1.089 -1.224 2.174 0.00 0.00 -0.298 NA ATOM 24 H LIG 1 -1.829 -0.880 2.783 0.00 0.00 +0.123 HD ENDROOT BRANCH 2 25 ATOM 25 C LIG 1 -0.412 1.137 -0.713 0.00 0.00 -0.004 A ATOM 26 C LIG 1 0.095 1.139 -2.025 0.00 0.00 +0.145 A ATOM 27 F LIG 1 0.550 -0.009 -2.549 0.00 0.00 -0.204 F ATOM 28 C LIG 1 0.138 2.304 -2.792 0.00 0.00 +0.076 A ATOM 29 CL LIG 1 0.757 2.277 -4.398 0.00 0.00 -0.081 Cl ATOM 30 C LIG 1 -0.325 3.503 -2.260 0.00 0.00 +0.023 A ATOM 31 C LIG 1 -0.835 3.528 -0.964 0.00 0.00 +0.002 A ATOM 32 C LIG 1 -0.881 2.357 -0.199 0.00 0.00 +0.007 A ENDBRANCH 2 25 BRANCH 1 34 ATOM 33 O LIG 1 1.718 -1.174 2.476 0.00 0.00 -0.274 OA ATOM 34 C LIG 1 1.175 -0.168 2.026 0.00 0.00 +0.231 C ATOM 35 N LIG 1 1.860 1.022 1.841 0.00 0.00 -0.313 N ATOM 36 H LIG 1 1.484 1.674 1.164 0.00 0.00 +0.149 HD BRANCH 35 37 ATOM 37 C LIG 1 3.309 1.050 1.949 0.00 0.00 +0.119 C BRANCH 37 38 ATOM 38 C LIG 1 3.972 0.609 0.629 0.00 0.00 +0.103 C BRANCH 38 39 ATOM 39 N LIG 1 3.517 1.405 -0.536 0.00 0.00 -0.297 NA ATOM 40 C LIG 1 3.982 0.799 -1.808 0.00 0.00 +0.112 C ATOM 41 C LIG 1 5.276 1.427 -2.350 0.00 0.00 +0.175 C ATOM 42 O LIG 1 5.164 2.835 -2.601 0.00 0.00 -0.377 OA ATOM 43 C LIG 1 4.139 3.466 -1.823 0.00 0.00 +0.175 C ATOM 44 C LIG 1 3.969 2.813 -0.443 0.00 0.00 +0.112 C ENDBRANCH 38 39 ENDBRANCH 37 38 ENDBRANCH 35 37 ENDBRANCH 1 34 TORSDOF 5