REMARK Name = BDB029160 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.944 -1.732 1.223 0.00 0.00 -0.322 N ATOM 2 C LIG 1 -2.501 -1.526 -0.009 0.00 0.00 +0.149 A ATOM 3 C LIG 1 -3.510 -0.604 0.124 0.00 0.00 +0.091 A ATOM 4 C LIG 1 -4.244 -0.220 -1.060 0.00 0.00 +0.264 A ATOM 5 N LIG 1 -3.745 -0.805 -2.237 0.00 0.00 -0.299 N ATOM 6 C LIG 1 -2.705 -1.742 -2.213 0.00 0.00 +0.111 A ATOM 7 C LIG 1 -2.280 -2.360 -3.525 0.00 0.00 +0.086 C ATOM 8 C LIG 1 -4.394 -0.424 -3.482 0.00 0.00 +0.153 C ATOM 9 O LIG 1 -5.213 0.530 -1.020 0.00 0.00 -0.267 OA ATOM 10 C LIG 1 -3.580 -0.231 1.492 0.00 0.00 +0.014 A ATOM 11 N LIG 1 -2.070 -2.118 -1.139 0.00 0.00 -0.216 NA ATOM 12 C LIG 1 -2.600 -0.956 2.152 0.00 0.00 +0.097 A ENDROOT BRANCH 10 13 ATOM 13 C LIG 1 -4.430 0.736 2.159 0.00 0.00 -0.013 A ATOM 14 C LIG 1 -4.477 2.060 1.703 0.00 0.00 +0.025 A ATOM 15 C LIG 1 -5.298 3.018 2.326 0.00 0.00 +0.080 A ATOM 16 C LIG 1 -6.079 2.628 3.421 0.00 0.00 +0.147 A ATOM 17 C LIG 1 -6.026 1.302 3.878 0.00 0.00 +0.084 A ATOM 18 CL LIG 1 -6.983 0.811 5.230 0.00 0.00 -0.080 Cl ATOM 19 C LIG 1 -5.207 0.361 3.256 0.00 0.00 +0.032 A BRANCH 15 20 ATOM 20 C LIG 1 -5.261 4.401 1.762 0.00 0.00 +0.245 C ATOM 21 O LIG 1 -4.480 4.711 0.868 0.00 0.00 -0.270 OA ATOM 22 N LIG 1 -6.123 5.324 2.273 0.00 0.00 -0.325 N ATOM 23 H LIG 1 -6.085 6.270 1.920 0.00 0.00 +0.145 HD ATOM 24 H LIG 1 -6.733 5.097 3.052 0.00 0.00 +0.145 HD ENDBRANCH 15 20 BRANCH 16 25 ATOM 25 O LIG 1 -6.896 3.529 4.064 0.00 0.00 -0.505 OA ATOM 26 H LIG 1 -7.353 3.045 4.779 0.00 0.00 +0.292 HD ENDBRANCH 16 25 ENDBRANCH 10 13 BRANCH 1 27 ATOM 27 C LIG 1 -0.819 -2.613 1.501 0.00 0.00 +0.219 C BRANCH 27 30 ATOM 28 N LIG 1 0.607 -0.878 0.451 0.00 0.00 -0.283 N ATOM 29 H LIG 1 -0.257 -0.346 0.392 0.00 0.00 +0.155 HD ATOM 30 C LIG 1 0.539 -2.151 0.983 0.00 0.00 +0.237 C ATOM 31 O LIG 1 1.505 -2.908 1.099 0.00 0.00 -0.274 OA BRANCH 28 38 ATOM 32 C LIG 1 4.063 -0.056 -0.755 0.00 0.00 +0.126 A ATOM 33 N LIG 1 3.865 1.176 -1.266 0.00 0.00 -0.203 NA ATOM 34 C LIG 1 2.627 1.711 -1.192 0.00 0.00 +0.235 A ATOM 35 F LIG 1 2.476 2.942 -1.707 0.00 0.00 -0.182 F ATOM 36 C LIG 1 1.534 1.071 -0.634 0.00 0.00 +0.116 A ATOM 37 CL LIG 1 -0.015 1.837 -0.602 0.00 0.00 -0.077 Cl ATOM 38 C LIG 1 1.725 -0.211 -0.114 0.00 0.00 +0.060 A ATOM 39 C LIG 1 3.004 -0.770 -0.187 0.00 0.00 +0.068 A BRANCH 32 44 ATOM 40 C LIG 1 7.650 -0.668 -1.195 0.00 0.00 +0.170 C ATOM 41 C LIG 1 7.346 -1.363 0.133 0.00 0.00 +0.213 C ATOM 42 F LIG 1 7.619 -0.523 1.173 0.00 0.00 -0.241 F ATOM 43 C LIG 1 5.833 -1.609 0.078 0.00 0.00 +0.146 C ATOM 44 N LIG 1 5.322 -0.602 -0.861 0.00 0.00 -0.310 N ATOM 45 C LIG 1 6.422 0.240 -1.342 0.00 0.00 +0.141 C BRANCH 40 47 ATOM 46 C LIG 1 10.025 -0.715 -1.102 0.00 0.00 +0.194 C ATOM 47 O LIG 1 8.859 0.086 -1.226 0.00 0.00 -0.375 OA ENDBRANCH 40 47 ENDBRANCH 32 44 ENDBRANCH 28 38 ENDBRANCH 27 30 ENDBRANCH 1 27 TORSDOF 8