REMARK Name = BDB041224 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.726 -1.390 0.358 0.00 0.00 +0.184 A ATOM 2 N LIG 1 -2.480 -0.941 0.151 0.00 0.00 -0.207 NA ATOM 3 C LIG 1 -1.560 -1.236 1.089 0.00 0.00 +0.165 A ATOM 4 C LIG 1 -1.878 -1.970 2.236 0.00 0.00 +0.184 A ATOM 5 C LIG 1 -3.197 -2.365 2.343 0.00 0.00 +0.162 A ATOM 6 N LIG 1 -4.137 -2.098 1.417 0.00 0.00 -0.231 NA ENDROOT BRANCH 1 8 ATOM 7 C LIG 1 -5.698 -1.855 -1.233 0.00 0.00 +0.168 A ATOM 8 C LIG 1 -4.712 -1.082 -0.649 0.00 0.00 +0.148 A ATOM 9 N LIG 1 -4.861 0.153 -1.228 0.00 0.00 -0.254 N ATOM 10 N LIG 1 -5.836 0.221 -2.158 0.00 0.00 -0.175 NA ATOM 11 C LIG 1 -6.353 -1.009 -2.150 0.00 0.00 +0.180 A BRANCH 9 12 ATOM 12 C LIG 1 -4.074 1.366 -0.887 0.00 0.00 +0.108 C ATOM 13 C LIG 1 -4.158 2.025 0.472 0.00 0.00 +0.029 C ATOM 14 C LIG 1 -4.715 2.726 -0.730 0.00 0.00 +0.029 C ENDBRANCH 9 12 BRANCH 7 16 ATOM 15 C LIG 1 -7.002 -3.756 -1.571 0.00 0.00 +0.277 C ATOM 16 O LIG 1 -5.883 -3.161 -0.928 0.00 0.00 -0.491 OA ENDBRANCH 7 16 ENDBRANCH 1 8 BRANCH 3 17 ATOM 17 N LIG 1 -0.256 -0.724 0.955 0.00 0.00 -0.322 N ATOM 18 H LIG 1 0.421 -1.418 1.263 0.00 0.00 +0.148 HD BRANCH 17 19 ATOM 19 C LIG 1 0.064 -0.176 -0.354 0.00 0.00 +0.138 C BRANCH 19 20 ATOM 20 C LIG 1 1.522 0.226 -0.380 0.00 0.00 -0.030 A ATOM 21 C LIG 1 2.426 -0.407 -1.241 0.00 0.00 +0.006 A ATOM 22 C LIG 1 3.774 -0.034 -1.252 0.00 0.00 +0.012 A ATOM 23 C LIG 1 4.243 0.985 -0.413 0.00 0.00 +0.017 A ATOM 24 C LIG 1 3.344 1.603 0.463 0.00 0.00 +0.012 A ATOM 25 C LIG 1 1.995 1.233 0.475 0.00 0.00 +0.006 A BRANCH 23 26 ATOM 26 C LIG 1 5.662 1.346 -0.450 0.00 0.00 +0.141 A ATOM 27 N LIG 1 6.167 2.626 -0.555 0.00 0.00 -0.333 N ATOM 28 C LIG 1 5.417 3.847 -0.725 0.00 0.00 +0.150 C ATOM 29 C LIG 1 7.534 2.550 -0.546 0.00 0.00 +0.119 A ATOM 30 C LIG 1 7.838 1.203 -0.475 0.00 0.00 +0.162 A ATOM 31 N LIG 1 6.657 0.476 -0.435 0.00 0.00 -0.224 NA BRANCH 30 32 ATOM 32 C LIG 1 9.187 0.545 -0.451 0.00 0.00 +0.436 C ATOM 33 F LIG 1 9.363 -0.316 -1.488 0.00 0.00 -0.164 F ATOM 34 F LIG 1 10.195 1.458 -0.536 0.00 0.00 -0.164 F ATOM 35 F LIG 1 9.403 -0.156 0.693 0.00 0.00 -0.164 F ENDBRANCH 30 32 ENDBRANCH 23 26 ENDBRANCH 19 20 ENDBRANCH 17 19 ENDBRANCH 3 17 BRANCH 4 36 ATOM 36 O LIG 1 -0.870 -2.222 3.123 0.00 0.00 -0.429 OA BRANCH 36 37 ATOM 37 C LIG 1 -1.163 -3.114 4.183 0.00 0.00 +0.541 C ATOM 38 F LIG 1 -0.029 -3.267 4.909 0.00 0.00 -0.166 F ATOM 39 F LIG 1 -2.080 -2.546 5.003 0.00 0.00 -0.166 F ENDBRANCH 36 37 ENDBRANCH 4 36 TORSDOF 10