REMARK Name = BDB029086 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.138 -1.625 -1.748 0.00 0.00 -0.322 N ATOM 2 C LIG 1 -2.685 -2.117 -0.595 0.00 0.00 +0.149 A ATOM 3 C LIG 1 -3.751 -1.315 -0.252 0.00 0.00 +0.091 A ATOM 4 C LIG 1 -4.504 -1.654 0.937 0.00 0.00 +0.263 A ATOM 5 N LIG 1 -4.020 -2.797 1.585 0.00 0.00 -0.302 N ATOM 6 C LIG 1 -2.918 -3.499 1.117 0.00 0.00 +0.204 A ATOM 7 C LIG 1 -4.703 -3.226 2.786 0.00 0.00 +0.153 C ATOM 8 O LIG 1 -5.463 -0.998 1.333 0.00 0.00 -0.267 OA ATOM 9 C LIG 1 -3.860 -0.290 -1.232 0.00 0.00 +0.017 A ATOM 10 N LIG 1 -2.219 -3.207 0.059 0.00 0.00 -0.219 NA ATOM 11 C LIG 1 -2.840 -0.512 -2.144 0.00 0.00 +0.097 A ENDROOT BRANCH 9 12 ATOM 12 C LIG 1 -4.789 0.821 -1.346 0.00 0.00 +0.023 A ATOM 13 C LIG 1 -5.489 1.063 -2.533 0.00 0.00 +0.170 A ATOM 14 F LIG 1 -5.327 0.266 -3.601 0.00 0.00 -0.202 F ATOM 15 C LIG 1 -6.367 2.137 -2.625 0.00 0.00 +0.201 A ATOM 16 F LIG 1 -7.026 2.372 -3.771 0.00 0.00 -0.199 F ATOM 17 C LIG 1 -6.567 2.994 -1.545 0.00 0.00 +0.167 A ATOM 18 C LIG 1 -5.883 2.764 -0.350 0.00 0.00 +0.081 A ATOM 19 C LIG 1 -4.996 1.677 -0.253 0.00 0.00 +0.028 A BRANCH 18 20 ATOM 20 C LIG 1 -6.093 3.629 0.835 0.00 0.00 +0.245 C ATOM 21 O LIG 1 -7.202 3.966 1.221 0.00 0.00 -0.270 OA ATOM 22 N LIG 1 -4.960 4.029 1.492 0.00 0.00 -0.325 N ATOM 23 H LIG 1 -5.092 4.707 2.232 0.00 0.00 +0.145 HD ATOM 24 H LIG 1 -4.040 3.947 1.084 0.00 0.00 +0.145 HD ENDBRANCH 18 20 BRANCH 17 25 ATOM 25 O LIG 1 -7.400 4.068 -1.694 0.00 0.00 -0.503 OA ATOM 26 H LIG 1 -7.842 3.995 -2.560 0.00 0.00 +0.292 HD ENDBRANCH 17 25 ENDBRANCH 9 12 BRANCH 1 27 ATOM 27 C LIG 1 -1.013 -2.209 -2.453 0.00 0.00 +0.219 C BRANCH 27 30 ATOM 28 N LIG 1 0.624 -2.364 -0.664 0.00 0.00 -0.283 N ATOM 29 H LIG 1 -0.119 -2.916 -0.227 0.00 0.00 +0.155 HD ATOM 30 C LIG 1 0.311 -1.757 -1.869 0.00 0.00 +0.237 C ATOM 31 O LIG 1 1.004 -0.933 -2.464 0.00 0.00 -0.274 OA BRANCH 28 37 ATOM 32 C LIG 1 4.042 -1.316 0.474 0.00 0.00 +0.124 A ATOM 33 N LIG 1 4.101 -1.915 1.684 0.00 0.00 -0.239 NA ATOM 34 C LIG 1 3.035 -2.632 2.104 0.00 0.00 +0.134 A ATOM 35 C LIG 1 1.878 -2.801 1.367 0.00 0.00 +0.080 A ATOM 36 CL LIG 1 0.595 -3.745 2.025 0.00 0.00 -0.080 Cl ATOM 37 C LIG 1 1.803 -2.200 0.110 0.00 0.00 +0.057 A ATOM 38 C LIG 1 2.911 -1.470 -0.333 0.00 0.00 +0.068 A BRANCH 32 43 ATOM 39 C LIG 1 5.960 3.227 1.230 0.00 0.00 +0.105 C ATOM 40 N LIG 1 5.054 2.090 1.289 0.00 0.00 -0.302 NA ATOM 41 C LIG 1 4.430 1.763 -0.015 0.00 0.00 +0.106 C ATOM 42 C LIG 1 5.048 0.575 -0.820 0.00 0.00 +0.089 C ATOM 43 N LIG 1 5.146 -0.612 0.042 0.00 0.00 -0.307 N ATOM 44 C LIG 1 6.181 -0.240 1.022 0.00 0.00 +0.089 C ATOM 45 C LIG 1 7.288 0.278 0.087 0.00 0.00 +0.025 C ATOM 46 C LIG 1 6.535 0.824 -1.137 0.00 0.00 +0.025 C ATOM 47 C LIG 1 5.647 0.900 1.951 0.00 0.00 +0.106 C ENDBRANCH 32 43 ENDBRANCH 28 37 ENDBRANCH 27 30 ENDBRANCH 1 27 TORSDOF 7