REMARK Name = BDB023815 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.509 -0.799 2.369 0.00 0.00 -0.322 N ATOM 2 C LIG 1 -1.574 -1.645 2.209 0.00 0.00 +0.149 A ATOM 3 C LIG 1 -2.716 -0.870 2.091 0.00 0.00 +0.091 A ATOM 4 C LIG 1 -3.992 -1.535 1.910 0.00 0.00 +0.264 A ATOM 5 N LIG 1 -3.845 -2.908 1.820 0.00 0.00 -0.296 N ATOM 6 C LIG 1 -4.938 -3.831 1.682 0.00 0.00 +0.133 C ATOM 7 C LIG 1 -4.266 -5.157 1.295 0.00 0.00 -0.010 C ATOM 8 C LIG 1 -4.154 -5.276 -0.235 0.00 0.00 +0.013 C ATOM 9 C LIG 1 -5.038 -6.357 1.846 0.00 0.00 +0.013 C ATOM 10 C LIG 1 -2.863 -5.047 1.929 0.00 0.00 +0.082 C ATOM 11 C LIG 1 -2.629 -3.566 1.985 0.00 0.00 +0.115 A ATOM 12 O LIG 1 -5.072 -0.954 1.873 0.00 0.00 -0.267 OA ATOM 13 C LIG 1 -2.333 0.491 2.209 0.00 0.00 +0.014 A ATOM 14 N LIG 1 -1.480 -3.000 2.187 0.00 0.00 -0.216 NA ATOM 15 C LIG 1 -0.962 0.502 2.404 0.00 0.00 +0.097 A ENDROOT BRANCH 13 16 ATOM 16 C LIG 1 -3.134 1.697 2.148 0.00 0.00 -0.013 A ATOM 17 C LIG 1 -3.907 1.972 1.012 0.00 0.00 +0.025 A ATOM 18 C LIG 1 -4.701 3.130 0.934 0.00 0.00 +0.080 A ATOM 19 C LIG 1 -4.716 4.013 2.024 0.00 0.00 +0.147 A ATOM 20 C LIG 1 -3.939 3.735 3.158 0.00 0.00 +0.084 A ATOM 21 CL LIG 1 -3.947 4.820 4.503 0.00 0.00 -0.080 Cl ATOM 22 C LIG 1 -3.148 2.589 3.223 0.00 0.00 +0.032 A BRANCH 18 23 ATOM 23 C LIG 1 -5.468 3.334 -0.332 0.00 0.00 +0.245 C ATOM 24 O LIG 1 -5.347 2.580 -1.290 0.00 0.00 -0.270 OA ATOM 25 N LIG 1 -6.313 4.402 -0.402 0.00 0.00 -0.325 N ATOM 26 H LIG 1 -6.812 4.572 -1.263 0.00 0.00 +0.145 HD ATOM 27 H LIG 1 -6.386 5.063 0.366 0.00 0.00 +0.145 HD ENDBRANCH 18 23 BRANCH 19 28 ATOM 28 O LIG 1 -5.483 5.155 1.997 0.00 0.00 -0.505 OA ATOM 29 H LIG 1 -5.356 5.607 2.856 0.00 0.00 +0.292 HD ENDBRANCH 19 28 ENDBRANCH 13 16 BRANCH 1 30 ATOM 30 C LIG 1 0.875 -1.204 2.547 0.00 0.00 +0.219 C BRANCH 30 33 ATOM 31 N LIG 1 2.994 -0.297 1.797 0.00 0.00 -0.283 N ATOM 32 H LIG 1 3.156 -0.213 2.797 0.00 0.00 +0.155 HD ATOM 33 C LIG 1 1.759 -0.783 1.383 0.00 0.00 +0.237 C ATOM 34 O LIG 1 1.398 -0.884 0.215 0.00 0.00 -0.274 OA BRANCH 31 41 ATOM 35 C LIG 1 5.104 0.656 -1.169 0.00 0.00 +0.126 A ATOM 36 N LIG 1 6.155 1.220 -0.534 0.00 0.00 -0.203 NA ATOM 37 C LIG 1 6.167 1.268 0.814 0.00 0.00 +0.235 A ATOM 38 F LIG 1 7.244 1.835 1.385 0.00 0.00 -0.182 F ATOM 39 C LIG 1 5.154 0.778 1.616 0.00 0.00 +0.116 A ATOM 40 CL LIG 1 5.256 0.895 3.337 0.00 0.00 -0.077 Cl ATOM 41 C LIG 1 4.053 0.200 0.987 0.00 0.00 +0.060 A ATOM 42 C LIG 1 4.051 0.131 -0.412 0.00 0.00 +0.068 A BRANCH 35 45 ATOM 43 C LIG 1 7.459 0.705 -3.428 0.00 0.00 +0.029 C ATOM 44 C LIG 1 6.147 1.467 -3.227 0.00 0.00 +0.086 C ATOM 45 N LIG 1 5.151 0.582 -2.557 0.00 0.00 -0.310 N ATOM 46 C LIG 1 3.961 0.290 -3.376 0.00 0.00 +0.122 C ATOM 47 C LIG 1 3.320 1.607 -3.867 0.00 0.00 +0.103 C ATOM 48 N LIG 1 4.240 2.510 -4.606 0.00 0.00 -0.302 NA ATOM 49 C LIG 1 4.183 3.865 -4.060 0.00 0.00 +0.105 C ATOM 50 C LIG 1 5.623 1.983 -4.605 0.00 0.00 +0.106 C ENDBRANCH 35 45 ENDBRANCH 31 41 ENDBRANCH 30 33 ENDBRANCH 1 30 TORSDOF 7