REMARK Name = BDB022493 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.073 -1.099 -0.177 0.00 0.00 +0.051 A ATOM 2 C LIG 1 -1.427 0.133 -0.430 0.00 0.00 +0.055 A ATOM 3 C LIG 1 -0.034 0.196 -0.523 0.00 0.00 +0.033 A ATOM 4 C LIG 1 0.752 -0.959 -0.368 0.00 0.00 -0.012 A ATOM 5 C LIG 1 0.102 -2.178 -0.115 0.00 0.00 +0.010 A ATOM 6 C LIG 1 -1.291 -2.247 -0.014 0.00 0.00 +0.025 A ENDROOT BRANCH 1 11 ATOM 7 C LIG 1 -6.236 -4.172 0.715 0.00 0.00 +0.105 C ATOM 8 N LIG 1 -5.863 -2.761 0.740 0.00 0.00 -0.302 NA ATOM 9 C LIG 1 -5.641 -2.221 -0.619 0.00 0.00 +0.103 C ATOM 10 C LIG 1 -4.157 -2.039 -1.007 0.00 0.00 +0.120 C ATOM 11 N LIG 1 -3.486 -1.110 -0.068 0.00 0.00 -0.326 N ATOM 12 C LIG 1 -3.952 -1.216 1.341 0.00 0.00 +0.120 C ATOM 13 C LIG 1 -4.687 -2.547 1.613 0.00 0.00 +0.103 C ENDBRANCH 1 11 BRANCH 4 14 ATOM 14 C LIG 1 2.217 -0.897 -0.471 0.00 0.00 +0.037 A ATOM 15 C LIG 1 2.994 -0.071 0.346 0.00 0.00 +0.224 A ATOM 16 F LIG 1 2.386 0.684 1.276 0.00 0.00 -0.183 F ATOM 17 N LIG 1 4.344 0.022 0.299 0.00 0.00 -0.184 NA ATOM 18 C LIG 1 4.964 -0.742 -0.617 0.00 0.00 +0.217 A ATOM 19 C LIG 1 4.302 -1.600 -1.480 0.00 0.00 +0.068 A ATOM 20 C LIG 1 2.913 -1.677 -1.404 0.00 0.00 +0.018 A BRANCH 18 21 ATOM 21 O LIG 1 6.339 -0.712 -0.731 0.00 0.00 -0.473 OA BRANCH 21 22 ATOM 22 C LIG 1 7.007 0.219 0.138 0.00 0.00 +0.179 C ATOM 23 C LIG 1 7.188 -0.403 1.528 0.00 0.00 +0.072 C ATOM 24 C LIG 1 8.458 0.112 2.180 0.00 0.00 +0.163 C ATOM 25 O LIG 1 9.633 -0.227 1.442 0.00 0.00 -0.380 OA ATOM 26 C LIG 1 9.443 -0.373 0.034 0.00 0.00 +0.163 C ATOM 27 C LIG 1 8.361 0.549 -0.505 0.00 0.00 +0.072 C ENDBRANCH 21 22 ENDBRANCH 18 21 ENDBRANCH 4 14 BRANCH 2 28 ATOM 28 N LIG 1 -2.281 1.246 -0.572 0.00 0.00 -0.280 N ATOM 29 H LIG 1 -3.258 0.986 -0.443 0.00 0.00 +0.155 HD ATOM 30 C LIG 1 -1.949 2.540 -0.879 0.00 0.00 +0.250 C ATOM 31 O LIG 1 -0.843 2.990 -1.145 0.00 0.00 -0.270 OA BRANCH 30 32 ATOM 32 C LIG 1 -3.142 3.433 -0.930 0.00 0.00 +0.065 A ATOM 33 C LIG 1 -3.911 3.828 0.244 0.00 0.00 +0.073 A ATOM 34 C LIG 1 -4.972 4.646 0.088 0.00 0.00 +0.083 A ATOM 35 C LIG 1 -5.357 5.141 -1.257 0.00 0.00 +0.249 A ATOM 36 O LIG 1 -6.327 5.871 -1.410 0.00 0.00 -0.268 OA ATOM 37 N LIG 1 -4.559 4.729 -2.294 0.00 0.00 -0.328 N ATOM 38 H LIG 1 -4.808 5.082 -3.211 0.00 0.00 +0.168 HD ATOM 39 C LIG 1 -3.473 3.901 -2.144 0.00 0.00 +0.099 A BRANCH 33 40 ATOM 40 C LIG 1 -3.476 3.345 1.593 0.00 0.00 +0.418 C ATOM 41 F LIG 1 -4.165 3.945 2.600 0.00 0.00 -0.166 F ATOM 42 F LIG 1 -2.164 3.578 1.833 0.00 0.00 -0.166 F ATOM 43 F LIG 1 -3.686 2.012 1.735 0.00 0.00 -0.166 F ENDBRANCH 33 40 ENDBRANCH 30 32 ENDBRANCH 2 28 TORSDOF 7