REMARK Name = BDB063778 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.869 0.860 0.339 0.00 0.00 +0.221 C ATOM 2 N LIG 1 -1.992 0.061 0.606 0.00 0.00 -0.257 N ATOM 3 O LIG 1 -0.857 1.708 -0.554 0.00 0.00 -0.275 OA ENDROOT BRANCH 2 4 ATOM 4 C LIG 1 -2.279 -0.364 1.935 0.00 0.00 +0.037 A ATOM 5 C LIG 1 -2.575 -1.706 2.195 0.00 0.00 +0.025 A ATOM 6 C LIG 1 -2.861 -2.127 3.500 0.00 0.00 +0.022 A ATOM 7 C LIG 1 -2.854 -1.203 4.545 0.00 0.00 +0.041 A ATOM 8 CL LIG 1 -3.207 -1.722 6.148 0.00 0.00 -0.084 Cl ATOM 9 C LIG 1 -2.563 0.139 4.298 0.00 0.00 +0.022 A ATOM 10 C LIG 1 -2.274 0.556 2.994 0.00 0.00 +0.025 A ENDBRANCH 2 4 BRANCH 1 11 ATOM 11 C LIG 1 0.373 0.566 1.168 0.00 0.00 +0.105 C BRANCH 11 12 ATOM 12 C LIG 1 1.615 1.212 0.553 0.00 0.00 +0.105 C BRANCH 12 14 ATOM 13 O LIG 1 2.881 0.008 2.221 0.00 0.00 -0.276 OA ATOM 14 C LIG 1 2.873 0.792 1.278 0.00 0.00 +0.214 C ATOM 15 N LIG 1 4.010 1.386 0.773 0.00 0.00 -0.314 N ATOM 16 H LIG 1 3.969 1.716 -0.184 0.00 0.00 +0.149 HD BRANCH 15 17 ATOM 17 C LIG 1 5.324 0.965 1.226 0.00 0.00 +0.119 C BRANCH 17 18 ATOM 18 C LIG 1 5.805 -0.294 0.479 0.00 0.00 +0.103 C BRANCH 18 19 ATOM 19 N LIG 1 5.843 -0.110 -0.990 0.00 0.00 -0.297 NA ATOM 20 C LIG 1 6.998 0.704 -1.436 0.00 0.00 +0.112 C ATOM 21 C LIG 1 8.189 -0.134 -1.926 0.00 0.00 +0.175 C ATOM 22 O LIG 1 7.865 -0.992 -3.032 0.00 0.00 -0.377 OA ATOM 23 C LIG 1 6.480 -1.360 -3.067 0.00 0.00 +0.175 C ATOM 24 C LIG 1 5.859 -1.432 -1.663 0.00 0.00 +0.112 C ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 15 17 ENDBRANCH 12 14 ENDBRANCH 11 12 ENDBRANCH 1 11 BRANCH 2 25 ATOM 25 C LIG 1 -3.128 0.181 -0.354 0.00 0.00 +0.184 C BRANCH 25 26 ATOM 26 C LIG 1 -2.771 -0.434 -1.724 0.00 0.00 -0.001 A ATOM 27 C LIG 1 -3.236 0.128 -2.931 0.00 0.00 +0.049 A ATOM 28 CL LIG 1 -4.236 1.542 -2.961 0.00 0.00 -0.083 Cl ATOM 29 C LIG 1 -2.928 -0.460 -4.161 0.00 0.00 +0.058 A ATOM 30 C LIG 1 -2.164 -1.620 -4.197 0.00 0.00 +0.125 A ATOM 31 F LIG 1 -1.878 -2.187 -5.377 0.00 0.00 -0.205 F ATOM 32 C LIG 1 -1.714 -2.214 -3.026 0.00 0.00 +0.039 A ATOM 33 C LIG 1 -2.019 -1.628 -1.795 0.00 0.00 +0.010 A ENDBRANCH 25 26 BRANCH 25 34 ATOM 34 C LIG 1 -4.493 -0.404 0.088 0.00 0.00 +0.188 C ATOM 35 O LIG 1 -4.737 -1.613 0.075 0.00 0.00 -0.290 OA BRANCH 34 36 ATOM 36 C LIG 1 -5.565 0.523 0.558 0.00 0.00 +0.020 A ATOM 37 C LIG 1 -6.896 0.083 0.458 0.00 0.00 +0.013 A ATOM 38 C LIG 1 -7.946 0.899 0.891 0.00 0.00 +0.020 A ATOM 39 C LIG 1 -7.668 2.154 1.439 0.00 0.00 +0.041 A ATOM 40 CL LIG 1 -8.956 3.162 1.981 0.00 0.00 -0.084 Cl ATOM 41 C LIG 1 -6.349 2.599 1.547 0.00 0.00 +0.020 A ATOM 42 C LIG 1 -5.296 1.786 1.107 0.00 0.00 +0.013 A ENDBRANCH 34 36 ENDBRANCH 25 34 ENDBRANCH 2 25 TORSDOF 11