REMARK Name = BDB029171 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.011 1.997 -0.226 0.00 0.00 -0.322 N ATOM 2 C LIG 1 -2.393 1.680 1.049 0.00 0.00 +0.149 A ATOM 3 C LIG 1 -3.518 0.888 0.972 0.00 0.00 +0.091 A ATOM 4 C LIG 1 -4.106 0.409 2.204 0.00 0.00 +0.263 A ATOM 5 N LIG 1 -3.434 0.870 3.343 0.00 0.00 -0.302 N ATOM 6 C LIG 1 -2.300 1.666 3.259 0.00 0.00 +0.204 A ATOM 7 C LIG 1 -3.941 0.454 4.633 0.00 0.00 +0.153 C ATOM 8 O LIG 1 -5.082 -0.334 2.236 0.00 0.00 -0.267 OA ATOM 9 C LIG 1 -3.836 0.717 -0.400 0.00 0.00 +0.017 A ATOM 10 N LIG 1 -1.738 2.086 2.162 0.00 0.00 -0.219 NA ATOM 11 C LIG 1 -2.880 1.417 -1.119 0.00 0.00 +0.097 A ENDROOT BRANCH 9 12 ATOM 12 C LIG 1 -4.931 0.002 -1.025 0.00 0.00 +0.022 A ATOM 13 C LIG 1 -4.697 -1.032 -1.933 0.00 0.00 +0.153 A ATOM 14 F LIG 1 -3.437 -1.382 -2.243 0.00 0.00 -0.203 F ATOM 15 C LIG 1 -5.764 -1.714 -2.516 0.00 0.00 +0.119 A ATOM 16 CL LIG 1 -5.456 -2.994 -3.638 0.00 0.00 -0.077 Cl ATOM 17 C LIG 1 -7.086 -1.367 -2.202 0.00 0.00 +0.150 A ATOM 18 C LIG 1 -7.342 -0.327 -1.295 0.00 0.00 +0.080 A ATOM 19 C LIG 1 -6.253 0.348 -0.712 0.00 0.00 +0.028 A BRANCH 18 20 ATOM 20 C LIG 1 -8.706 0.136 -0.901 0.00 0.00 +0.245 C ATOM 21 O LIG 1 -8.870 1.125 -0.195 0.00 0.00 -0.270 OA ATOM 22 N LIG 1 -9.778 -0.571 -1.356 0.00 0.00 -0.325 N ATOM 23 H LIG 1 -10.707 -0.243 -1.132 0.00 0.00 +0.145 HD ATOM 24 H LIG 1 -9.660 -1.350 -1.996 0.00 0.00 +0.145 HD ENDBRANCH 18 20 BRANCH 17 25 ATOM 25 O LIG 1 -8.122 -2.052 -2.796 0.00 0.00 -0.504 OA ATOM 26 H LIG 1 -7.729 -2.729 -3.383 0.00 0.00 +0.292 HD ENDBRANCH 17 25 ENDBRANCH 9 12 BRANCH 1 27 ATOM 27 C LIG 1 -0.889 2.851 -0.573 0.00 0.00 +0.219 C BRANCH 27 30 ATOM 28 N LIG 1 0.841 1.628 0.629 0.00 0.00 -0.283 N ATOM 29 H LIG 1 0.225 1.829 1.422 0.00 0.00 +0.155 HD ATOM 30 C LIG 1 0.423 2.091 -0.608 0.00 0.00 +0.237 C ATOM 31 O LIG 1 1.045 1.976 -1.662 0.00 0.00 -0.274 OA BRANCH 28 38 ATOM 32 C LIG 1 4.046 -0.299 0.301 0.00 0.00 +0.126 A ATOM 33 N LIG 1 4.307 -0.592 1.588 0.00 0.00 -0.203 NA ATOM 34 C LIG 1 3.443 -0.155 2.529 0.00 0.00 +0.235 A ATOM 35 F LIG 1 3.745 -0.463 3.801 0.00 0.00 -0.182 F ATOM 36 C LIG 1 2.297 0.577 2.262 0.00 0.00 +0.116 A ATOM 37 CL LIG 1 1.281 1.092 3.559 0.00 0.00 -0.077 Cl ATOM 38 C LIG 1 2.011 0.883 0.931 0.00 0.00 +0.060 A ATOM 39 C LIG 1 2.897 0.423 -0.048 0.00 0.00 +0.068 A BRANCH 32 42 ATOM 40 C LIG 1 5.241 -3.151 -0.158 0.00 0.00 +0.029 C ATOM 41 C LIG 1 5.912 -1.779 -0.286 0.00 0.00 +0.086 C ATOM 42 N LIG 1 4.904 -0.765 -0.704 0.00 0.00 -0.310 N ATOM 43 C LIG 1 5.417 0.277 -1.626 0.00 0.00 +0.122 C ATOM 44 C LIG 1 6.912 0.561 -1.360 0.00 0.00 +0.103 C ATOM 45 N LIG 1 7.786 -0.610 -1.591 0.00 0.00 -0.302 NA ATOM 46 C LIG 1 9.000 -0.508 -0.785 0.00 0.00 +0.105 C ATOM 47 C LIG 1 7.061 -1.875 -1.334 0.00 0.00 +0.106 C ENDBRANCH 32 42 ENDBRANCH 28 38 ENDBRANCH 27 30 ENDBRANCH 1 27 TORSDOF 7