REMARK Name = BDB007372 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.452 1.360 0.468 0.00 0.00 +0.075 C ATOM 2 C LIG 1 -2.208 0.316 1.601 0.00 0.00 +0.098 C ATOM 3 C LIG 1 -3.261 -0.782 1.580 0.00 0.00 -0.009 A ATOM 4 C LIG 1 -3.929 -0.807 2.807 0.00 0.00 +0.039 A ATOM 5 C LIG 1 -4.943 -1.698 3.093 0.00 0.00 +0.043 A ATOM 6 C LIG 1 -5.294 -2.600 2.089 0.00 0.00 +0.043 A ATOM 7 C LIG 1 -4.640 -2.592 0.842 0.00 0.00 +0.020 A ATOM 8 CL LIG 1 -6.553 -3.740 2.381 0.00 0.00 -0.083 Cl ATOM 9 N LIG 1 -3.421 0.171 3.644 0.00 0.00 -0.284 N ATOM 10 H LIG 1 -3.733 0.362 4.587 0.00 0.00 +0.155 HD ATOM 11 C LIG 1 -3.615 -1.676 0.578 0.00 0.00 +0.008 A ATOM 12 C LIG 1 -2.398 0.886 3.035 0.00 0.00 +0.230 C ATOM 13 O LIG 1 -1.765 1.783 3.569 0.00 0.00 -0.274 OA ATOM 14 C LIG 1 -0.728 -0.120 1.432 0.00 0.00 +0.069 C ATOM 15 C LIG 1 -0.371 0.381 0.025 0.00 0.00 +0.150 C ATOM 16 N LIG 1 -1.126 1.653 -0.108 0.00 0.00 -0.301 NA ATOM 17 H LIG 1 -0.642 2.362 0.458 0.00 0.00 +0.123 HD ENDROOT BRANCH 14 18 ATOM 18 C LIG 1 -0.386 -1.550 1.814 0.00 0.00 -0.004 A ATOM 19 C LIG 1 -0.293 -2.606 0.894 0.00 0.00 +0.145 A ATOM 20 F LIG 1 -0.508 -2.381 -0.413 0.00 0.00 -0.204 F ATOM 21 C LIG 1 0.015 -3.903 1.309 0.00 0.00 +0.076 A ATOM 22 CL LIG 1 0.129 -5.184 0.158 0.00 0.00 -0.081 Cl ATOM 23 C LIG 1 0.234 -4.172 2.659 0.00 0.00 +0.023 A ATOM 24 C LIG 1 0.151 -3.138 3.593 0.00 0.00 +0.002 A ATOM 25 C LIG 1 -0.159 -1.842 3.176 0.00 0.00 +0.007 A ENDBRANCH 14 18 BRANCH 15 26 ATOM 26 C LIG 1 1.137 0.649 -0.081 0.00 0.00 +0.231 C ATOM 27 N LIG 1 1.841 -0.340 -0.734 0.00 0.00 -0.311 N ATOM 28 H LIG 1 1.325 -0.992 -1.315 0.00 0.00 +0.149 HD ATOM 29 O LIG 1 1.669 1.633 0.427 0.00 0.00 -0.274 OA BRANCH 27 30 ATOM 30 C LIG 1 3.285 -0.253 -0.916 0.00 0.00 +0.075 C ATOM 31 C LIG 1 3.878 -1.648 -1.133 0.00 0.00 +0.037 C ATOM 32 C LIG 1 5.271 -1.531 -1.747 0.00 0.00 +0.086 C ATOM 33 N LIG 1 5.239 -0.936 -3.092 0.00 0.00 -0.300 NA ATOM 34 C LIG 1 4.112 -0.012 -3.302 0.00 0.00 +0.086 C ATOM 35 C LIG 1 3.674 0.726 -2.037 0.00 0.00 +0.037 C BRANCH 33 36 ATOM 36 C LIG 1 6.532 -0.314 -3.445 0.00 0.00 +0.112 C BRANCH 36 37 ATOM 37 C LIG 1 7.730 -1.281 -3.450 0.00 0.00 +0.171 C BRANCH 37 38 ATOM 38 O LIG 1 8.222 -1.516 -2.135 0.00 0.00 -0.394 OA ATOM 39 H LIG 1 8.921 -2.189 -2.217 0.00 0.00 +0.209 HD ENDBRANCH 37 38 ENDBRANCH 36 37 ENDBRANCH 33 36 ENDBRANCH 27 30 ENDBRANCH 15 26 BRANCH 1 40 ATOM 40 C LIG 1 -3.245 2.623 0.872 0.00 0.00 +0.026 C BRANCH 40 42 ATOM 41 C LIG 1 -4.679 4.616 0.383 0.00 0.00 +0.010 C ATOM 42 C LIG 1 -3.706 3.599 -0.254 0.00 0.00 -0.036 C ATOM 43 C LIG 1 -4.449 2.862 -1.382 0.00 0.00 +0.010 C ATOM 44 C LIG 1 -2.529 4.387 -0.852 0.00 0.00 +0.010 C ENDBRANCH 40 42 ENDBRANCH 1 40 TORSDOF 8