REMARK Name = BDB047217 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.081 -0.721 0.716 0.00 0.00 +0.129 C ATOM 2 C LIG 1 -1.151 0.541 0.410 0.00 0.00 +0.204 C ATOM 3 C LIG 1 -0.800 1.196 1.760 0.00 0.00 +0.061 C ATOM 4 C LIG 1 -1.929 1.190 2.800 0.00 0.00 +0.023 C ATOM 5 C LIG 1 -3.306 0.917 2.226 0.00 0.00 +0.109 C ATOM 6 N LIG 1 -3.354 -0.292 1.407 0.00 0.00 -0.290 N ATOM 7 C LIG 1 -4.636 -0.747 1.085 0.00 0.00 +0.249 C ATOM 8 O LIG 1 -5.673 -0.253 1.520 0.00 0.00 -0.270 OA ENDROOT BRANCH 2 9 ATOM 9 C LIG 1 -0.054 0.022 -0.588 0.00 0.00 +0.261 C ATOM 10 N LIG 1 1.317 0.029 -0.333 0.00 0.00 -0.298 N ATOM 11 C LIG 1 2.163 -0.684 -1.303 0.00 0.00 +0.111 C ATOM 12 C LIG 1 3.452 -1.188 -0.671 0.00 0.00 +0.063 C ATOM 13 C LIG 1 4.297 -0.036 -0.120 0.00 0.00 +0.176 C ATOM 14 C LIG 1 3.434 1.160 0.292 0.00 0.00 +0.063 C ATOM 15 C LIG 1 2.037 0.734 0.728 0.00 0.00 +0.111 C ATOM 16 O LIG 1 -0.445 -0.448 -1.671 0.00 0.00 -0.271 OA BRANCH 13 17 ATOM 17 O LIG 1 4.987 -0.483 1.058 0.00 0.00 -0.489 OA BRANCH 17 18 ATOM 18 C LIG 1 6.271 -0.938 0.938 0.00 0.00 +0.121 A ATOM 19 C LIG 1 6.904 -1.322 -0.245 0.00 0.00 +0.047 A ATOM 20 C LIG 1 8.232 -1.768 -0.221 0.00 0.00 +0.023 A ATOM 21 C LIG 1 8.922 -1.836 0.989 0.00 0.00 +0.041 A ATOM 22 CL LIG 1 10.554 -2.382 1.014 0.00 0.00 -0.084 Cl ATOM 23 C LIG 1 8.293 -1.472 2.175 0.00 0.00 +0.023 A ATOM 24 C LIG 1 6.969 -1.028 2.146 0.00 0.00 +0.047 A ENDBRANCH 17 18 ENDBRANCH 13 17 ENDBRANCH 2 9 BRANCH 7 25 ATOM 25 C LIG 1 -4.800 -1.874 0.164 0.00 0.00 +0.067 A ATOM 26 C LIG 1 -5.230 -1.700 -1.153 0.00 0.00 +0.070 A ATOM 27 C LIG 1 -5.409 -2.845 -1.941 0.00 0.00 +0.033 A ATOM 28 C LIG 1 -5.173 -4.090 -1.382 0.00 0.00 +0.111 A ATOM 29 N LIG 1 -4.793 -4.270 -0.102 0.00 0.00 -0.262 NA ATOM 30 C LIG 1 -4.634 -3.158 0.650 0.00 0.00 +0.124 A BRANCH 26 31 ATOM 31 C LIG 1 -5.560 -0.342 -1.700 0.00 0.00 +0.418 C ATOM 32 F LIG 1 -6.808 0.074 -1.357 0.00 0.00 -0.166 F ATOM 33 F LIG 1 -4.704 0.638 -1.311 0.00 0.00 -0.166 F ATOM 34 F LIG 1 -5.535 -0.318 -3.064 0.00 0.00 -0.166 F ENDBRANCH 26 31 ENDBRANCH 7 25 BRANCH 1 35 ATOM 35 C LIG 1 -1.428 -1.845 1.574 0.00 0.00 +0.027 C BRANCH 35 37 ATOM 36 C LIG 1 -1.021 -3.576 -0.281 0.00 0.00 +0.004 C ATOM 37 C LIG 1 -0.443 -2.800 0.891 0.00 0.00 -0.001 C ENDBRANCH 35 37 ENDBRANCH 1 35 BRANCH 2 38 ATOM 38 O LIG 1 -2.039 1.429 -0.330 0.00 0.00 -0.475 OA BRANCH 38 39 ATOM 39 C LIG 1 -1.672 2.590 -0.934 0.00 0.00 +0.122 A ATOM 40 C LIG 1 -0.392 3.116 -1.051 0.00 0.00 +0.046 A ATOM 41 C LIG 1 -0.180 4.330 -1.719 0.00 0.00 +0.016 A ATOM 42 C LIG 1 -1.249 5.037 -2.290 0.00 0.00 +0.055 A ATOM 43 C LIG 1 -2.539 4.508 -2.164 0.00 0.00 +0.016 A ATOM 44 C LIG 1 -2.741 3.298 -1.494 0.00 0.00 +0.046 A BRANCH 42 45 ATOM 45 C LIG 1 -1.026 6.349 -2.999 0.00 0.00 +0.417 C ATOM 46 F LIG 1 -1.788 6.487 -4.119 0.00 0.00 -0.166 F ATOM 47 F LIG 1 0.263 6.529 -3.403 0.00 0.00 -0.166 F ATOM 48 F LIG 1 -1.321 7.420 -2.210 0.00 0.00 -0.166 F ENDBRANCH 42 45 ENDBRANCH 38 39 ENDBRANCH 2 38 TORSDOF 10