REMARK Name = BDB029137 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.271 1.286 -0.220 0.00 0.00 -0.322 N ATOM 2 C LIG 1 -2.378 -0.077 -0.114 0.00 0.00 +0.149 A ATOM 3 C LIG 1 -3.708 -0.387 0.051 0.00 0.00 +0.091 A ATOM 4 C LIG 1 -4.070 -1.783 0.129 0.00 0.00 +0.264 A ATOM 5 N LIG 1 -2.986 -2.659 -0.056 0.00 0.00 -0.292 N ATOM 6 C LIG 1 -1.655 -2.195 -0.170 0.00 0.00 +0.219 A ATOM 7 C LIG 1 -3.304 -4.081 -0.051 0.00 0.00 +0.154 C ATOM 8 O LIG 1 -5.217 -2.165 0.361 0.00 0.00 -0.267 OA ATOM 9 C LIG 1 -4.447 0.832 0.082 0.00 0.00 +0.014 A ATOM 10 N LIG 1 -1.329 -0.926 -0.200 0.00 0.00 -0.207 NA ATOM 11 C LIG 1 -3.515 1.851 -0.052 0.00 0.00 +0.097 A ENDROOT BRANCH 9 12 ATOM 12 C LIG 1 -5.870 1.093 0.212 0.00 0.00 -0.013 A ATOM 13 C LIG 1 -6.510 1.970 -0.678 0.00 0.00 +0.025 A ATOM 14 C LIG 1 -7.884 2.249 -0.572 0.00 0.00 +0.080 A ATOM 15 C LIG 1 -8.621 1.637 0.450 0.00 0.00 +0.147 A ATOM 16 C LIG 1 -7.982 0.758 1.337 0.00 0.00 +0.084 A ATOM 17 CL LIG 1 -8.877 0.006 2.610 0.00 0.00 -0.080 Cl ATOM 18 C LIG 1 -6.618 0.488 1.222 0.00 0.00 +0.032 A BRANCH 14 19 ATOM 19 C LIG 1 -8.450 3.208 -1.563 0.00 0.00 +0.245 C ATOM 20 O LIG 1 -7.726 3.812 -2.350 0.00 0.00 -0.270 OA ATOM 21 N LIG 1 -9.799 3.421 -1.559 0.00 0.00 -0.325 N ATOM 22 H LIG 1 -10.367 3.066 -0.797 0.00 0.00 +0.145 HD ATOM 23 H LIG 1 -10.135 4.210 -2.095 0.00 0.00 +0.145 HD ENDBRANCH 14 19 BRANCH 15 24 ATOM 24 O LIG 1 -9.965 1.891 0.604 0.00 0.00 -0.505 OA ATOM 25 H LIG 1 -10.270 1.344 1.356 0.00 0.00 +0.292 HD ENDBRANCH 15 24 ENDBRANCH 9 12 BRANCH 6 26 ATOM 26 C LIG 1 -0.540 -3.249 -0.274 0.00 0.00 +0.451 C ATOM 27 F LIG 1 0.711 -2.725 -0.189 0.00 0.00 -0.163 F ATOM 28 F LIG 1 -0.588 -3.929 -1.454 0.00 0.00 -0.163 F ATOM 29 F LIG 1 -0.622 -4.184 0.713 0.00 0.00 -0.163 F ENDBRANCH 6 26 BRANCH 1 30 ATOM 30 C LIG 1 -1.040 2.028 -0.476 0.00 0.00 +0.219 C BRANCH 30 33 ATOM 31 N LIG 1 0.832 1.586 -2.104 0.00 0.00 -0.283 N ATOM 32 H LIG 1 0.998 1.091 -2.979 0.00 0.00 +0.155 HD ATOM 33 C LIG 1 -0.511 1.763 -1.878 0.00 0.00 +0.237 C ATOM 34 O LIG 1 -1.266 1.653 -2.845 0.00 0.00 -0.274 OA BRANCH 31 40 ATOM 35 C LIG 1 4.069 0.865 -0.501 0.00 0.00 +0.123 A ATOM 36 N LIG 1 4.274 1.932 0.295 0.00 0.00 -0.239 NA ATOM 37 C LIG 1 3.341 2.915 0.294 0.00 0.00 +0.134 A ATOM 38 C LIG 1 2.170 2.887 -0.453 0.00 0.00 +0.080 A ATOM 39 CL LIG 1 1.214 4.319 -0.500 0.00 0.00 -0.080 Cl ATOM 40 C LIG 1 1.941 1.764 -1.253 0.00 0.00 +0.057 A ATOM 41 C LIG 1 2.930 0.770 -1.303 0.00 0.00 +0.068 A BRANCH 35 46 ATOM 42 N LIG 1 6.916 -0.893 1.683 0.00 0.00 -0.299 NA ATOM 43 C LIG 1 6.006 -1.857 1.054 0.00 0.00 +0.106 C ATOM 44 C LIG 1 4.706 -1.202 0.513 0.00 0.00 +0.086 C ATOM 45 C LIG 1 3.814 -2.293 -0.081 0.00 0.00 +0.029 C ATOM 46 N LIG 1 5.009 -0.187 -0.540 0.00 0.00 -0.310 N ATOM 47 C LIG 1 6.393 0.333 -0.480 0.00 0.00 +0.122 C ATOM 48 C LIG 1 6.975 0.380 0.949 0.00 0.00 +0.103 C BRANCH 42 50 ATOM 49 C LIG 1 9.110 -1.885 0.888 0.00 0.00 +0.020 C ATOM 50 C LIG 1 8.217 -1.449 2.045 0.00 0.00 +0.081 C ENDBRANCH 42 50 ENDBRANCH 35 46 ENDBRANCH 31 40 ENDBRANCH 30 33 ENDBRANCH 1 30 TORSDOF 9