REMARK Name = BDB023783 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.354 2.067 -0.046 0.00 0.00 -0.322 N ATOM 2 C LIG 1 -2.787 1.070 0.784 0.00 0.00 +0.149 A ATOM 3 C LIG 1 -3.895 0.478 0.203 0.00 0.00 +0.091 A ATOM 4 C LIG 1 -4.525 -0.634 0.899 0.00 0.00 +0.264 A ATOM 5 N LIG 1 -3.882 -0.926 2.089 0.00 0.00 -0.296 N ATOM 6 C LIG 1 -4.241 -2.003 2.971 0.00 0.00 +0.127 C ATOM 7 C LIG 1 -3.535 -1.650 4.269 0.00 0.00 +0.029 C ATOM 8 C LIG 1 -2.295 -0.878 3.828 0.00 0.00 +0.076 C ATOM 9 C LIG 1 -2.748 -0.253 2.544 0.00 0.00 +0.115 A ATOM 10 O LIG 1 -5.513 -1.235 0.486 0.00 0.00 -0.267 OA ATOM 11 C LIG 1 -4.135 1.135 -1.040 0.00 0.00 +0.017 A ATOM 12 N LIG 1 -2.166 0.737 1.943 0.00 0.00 -0.216 NA ATOM 13 C LIG 1 -3.172 2.128 -1.147 0.00 0.00 +0.097 A ENDROOT BRANCH 11 14 ATOM 14 C LIG 1 -5.142 0.894 -2.063 0.00 0.00 +0.022 A ATOM 15 C LIG 1 -4.822 0.899 -3.428 0.00 0.00 +0.153 A ATOM 16 F LIG 1 -3.556 1.137 -3.815 0.00 0.00 -0.203 F ATOM 17 C LIG 1 -5.797 0.650 -4.398 0.00 0.00 +0.119 A ATOM 18 CL LIG 1 -5.350 0.692 -6.068 0.00 0.00 -0.077 Cl ATOM 19 C LIG 1 -7.111 0.366 -4.009 0.00 0.00 +0.150 A ATOM 20 C LIG 1 -7.440 0.325 -2.644 0.00 0.00 +0.080 A ATOM 21 C LIG 1 -6.464 0.630 -1.685 0.00 0.00 +0.028 A BRANCH 20 22 ATOM 22 C LIG 1 -8.813 -0.048 -2.223 0.00 0.00 +0.245 C ATOM 23 O LIG 1 -9.750 0.054 -3.007 0.00 0.00 -0.270 OA ATOM 24 N LIG 1 -8.981 -0.562 -0.968 0.00 0.00 -0.325 N ATOM 25 H LIG 1 -8.204 -0.941 -0.438 0.00 0.00 +0.145 HD ATOM 26 H LIG 1 -9.896 -0.945 -0.762 0.00 0.00 +0.145 HD ENDBRANCH 20 22 BRANCH 19 27 ATOM 27 O LIG 1 -8.050 0.125 -4.983 0.00 0.00 -0.504 OA ATOM 28 H LIG 1 -8.939 0.068 -4.564 0.00 0.00 +0.292 HD ENDBRANCH 19 27 ENDBRANCH 11 14 BRANCH 1 29 ATOM 29 C LIG 1 -1.177 2.893 0.175 0.00 0.00 +0.219 C BRANCH 29 32 ATOM 30 N LIG 1 0.168 1.024 -0.699 0.00 0.00 -0.283 N ATOM 31 H LIG 1 -0.712 0.735 -1.121 0.00 0.00 +0.155 HD ATOM 32 C LIG 1 0.150 2.148 0.109 0.00 0.00 +0.237 C ATOM 33 O LIG 1 1.131 2.606 0.697 0.00 0.00 -0.274 OA BRANCH 30 40 ATOM 34 C LIG 1 3.569 -0.574 -0.747 0.00 0.00 +0.126 A ATOM 35 N LIG 1 3.305 -1.670 -1.489 0.00 0.00 -0.203 NA ATOM 36 C LIG 1 2.053 -1.861 -1.954 0.00 0.00 +0.235 A ATOM 37 F LIG 1 1.849 -2.972 -2.683 0.00 0.00 -0.182 F ATOM 38 C LIG 1 0.997 -1.002 -1.719 0.00 0.00 +0.116 A ATOM 39 CL LIG 1 -0.578 -1.348 -2.340 0.00 0.00 -0.077 Cl ATOM 40 C LIG 1 1.246 0.136 -0.953 0.00 0.00 +0.060 A ATOM 41 C LIG 1 2.545 0.340 -0.474 0.00 0.00 +0.068 A BRANCH 34 46 ATOM 42 N LIG 1 7.533 -0.367 1.085 0.00 0.00 -0.299 NA ATOM 43 C LIG 1 6.722 -1.581 0.861 0.00 0.00 +0.106 C ATOM 44 C LIG 1 5.804 -1.532 -0.393 0.00 0.00 +0.086 C ATOM 45 C LIG 1 6.610 -1.449 -1.692 0.00 0.00 +0.029 C ATOM 46 N LIG 1 4.870 -0.386 -0.305 0.00 0.00 -0.310 N ATOM 47 C LIG 1 5.227 0.689 0.632 0.00 0.00 +0.122 C ATOM 48 C LIG 1 6.759 0.855 0.785 0.00 0.00 +0.103 C BRANCH 42 50 ATOM 49 C LIG 1 9.299 0.592 2.538 0.00 0.00 +0.020 C ATOM 50 C LIG 1 8.123 -0.372 2.427 0.00 0.00 +0.081 C ENDBRANCH 42 50 ENDBRANCH 34 46 ENDBRANCH 30 40 ENDBRANCH 29 32 ENDBRANCH 1 29 TORSDOF 8