REMARK Name = BDB023074 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.454 -1.775 -3.008 0.00 0.00 +0.195 C ATOM 2 C LIG 1 -0.177 -0.301 -2.685 0.00 0.00 +0.252 C ATOM 3 O LIG 1 -1.337 0.188 -1.961 0.00 0.00 -0.345 OA ATOM 4 C LIG 1 -2.416 -0.773 -2.130 0.00 0.00 +0.185 C ATOM 5 C LIG 1 -1.955 -1.742 -3.218 0.00 0.00 +0.179 C ENDROOT BRANCH 2 6 ATOM 6 N LIG 1 1.032 -0.112 -1.883 0.00 0.00 -0.305 N ATOM 7 C LIG 1 1.152 0.450 -0.648 0.00 0.00 +0.125 A ATOM 8 C LIG 1 2.455 0.395 -0.222 0.00 0.00 +0.064 A ATOM 9 C LIG 1 2.800 0.943 1.082 0.00 0.00 +0.203 A ATOM 10 N LIG 1 1.784 1.548 1.811 0.00 0.00 -0.215 NA ATOM 11 C LIG 1 0.591 1.567 1.302 0.00 0.00 +0.200 A ATOM 12 N LIG 1 4.027 0.846 1.491 0.00 0.00 -0.064 NA ATOM 13 C LIG 1 3.194 -0.204 -1.268 0.00 0.00 +0.033 A ATOM 14 N LIG 1 0.196 1.021 0.103 0.00 0.00 -0.332 N ATOM 15 H LIG 1 -0.745 1.180 -0.255 0.00 0.00 +0.168 HD ATOM 16 C LIG 1 2.304 -0.473 -2.293 0.00 0.00 +0.091 A BRANCH 12 17 ATOM 17 O LIG 1 4.182 1.426 2.765 0.00 0.00 -0.383 OA BRANCH 17 18 ATOM 18 C LIG 1 5.553 1.322 3.146 0.00 0.00 +0.375 C BRANCH 18 19 ATOM 19 C LIG 1 5.772 1.928 4.516 0.00 0.00 +0.426 C ATOM 20 F LIG 1 7.077 1.825 4.871 0.00 0.00 -0.167 F ATOM 21 F LIG 1 5.053 1.299 5.472 0.00 0.00 -0.167 F ATOM 22 F LIG 1 5.455 3.241 4.550 0.00 0.00 -0.167 F ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 12 17 ENDBRANCH 2 6 BRANCH 1 23 ATOM 23 O LIG 1 0.188 -2.264 -4.187 0.00 0.00 -0.385 OA ATOM 24 H LIG 1 1.084 -2.554 -3.935 0.00 0.00 +0.210 HD ENDBRANCH 1 23 BRANCH 5 25 ATOM 25 O LIG 1 -2.225 -1.184 -4.516 0.00 0.00 -0.386 OA ATOM 26 H LIG 1 -1.632 -1.663 -5.131 0.00 0.00 +0.210 HD ENDBRANCH 5 25 BRANCH 4 27 ATOM 27 C LIG 1 -2.688 -1.479 -0.777 0.00 0.00 +0.176 C BRANCH 27 28 ATOM 28 C LIG 1 -3.295 -0.566 0.276 0.00 0.00 -0.015 A ATOM 29 C LIG 1 -2.658 -0.396 1.515 0.00 0.00 +0.027 A ATOM 30 C LIG 1 -3.215 0.429 2.502 0.00 0.00 +0.060 A ATOM 31 CL LIG 1 -2.355 0.587 3.991 0.00 0.00 -0.082 Cl ATOM 32 C LIG 1 -4.423 1.087 2.260 0.00 0.00 +0.059 A ATOM 33 CL LIG 1 -5.168 2.121 3.426 0.00 0.00 -0.082 Cl ATOM 34 C LIG 1 -5.072 0.913 1.036 0.00 0.00 +0.022 A ATOM 35 C LIG 1 -4.515 0.089 0.053 0.00 0.00 +0.008 A ENDBRANCH 27 28 BRANCH 27 36 ATOM 36 O LIG 1 -3.554 -2.597 -0.962 0.00 0.00 -0.385 OA ATOM 37 H LIG 1 -4.040 -2.747 -0.131 0.00 0.00 +0.210 HD ENDBRANCH 27 36 ENDBRANCH 4 27 TORSDOF 9