REMARK Name = BDB030547 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.026 -0.086 -1.521 0.00 0.00 +0.162 A ATOM 2 C LIG 1 1.243 -0.465 -0.432 0.00 0.00 +0.203 A ATOM 3 F LIG 1 1.751 -0.516 0.813 0.00 0.00 -0.198 F ATOM 4 C LIG 1 -0.102 -0.756 -0.646 0.00 0.00 +0.159 A ATOM 5 N LIG 1 -0.647 -0.687 -1.877 0.00 0.00 -0.218 NA ATOM 6 C LIG 1 0.177 -0.301 -2.865 0.00 0.00 +0.225 A ATOM 7 N LIG 1 1.477 0.007 -2.749 0.00 0.00 -0.218 NA ENDROOT BRANCH 1 9 ATOM 8 C LIG 1 3.965 0.938 -2.503 0.00 0.00 +0.131 C ATOM 9 N LIG 1 3.392 0.247 -1.345 0.00 0.00 -0.312 N BRANCH 9 10 ATOM 10 C LIG 1 4.188 -0.889 -0.851 0.00 0.00 +0.141 C BRANCH 10 11 ATOM 11 C LIG 1 5.440 -0.409 -0.146 0.00 0.00 -0.030 A ATOM 12 C LIG 1 5.343 0.444 0.963 0.00 0.00 +0.006 A ATOM 13 C LIG 1 6.490 0.880 1.629 0.00 0.00 +0.013 A ATOM 14 C LIG 1 7.761 0.474 1.197 0.00 0.00 +0.055 A ATOM 15 C LIG 1 7.857 -0.391 0.096 0.00 0.00 +0.013 A ATOM 16 C LIG 1 6.708 -0.827 -0.570 0.00 0.00 +0.006 A BRANCH 14 17 ATOM 17 C LIG 1 9.001 0.926 1.927 0.00 0.00 +0.417 C ATOM 18 F LIG 1 10.089 1.037 1.113 0.00 0.00 -0.166 F ATOM 19 F LIG 1 8.861 2.143 2.523 0.00 0.00 -0.166 F ATOM 20 F LIG 1 9.363 0.064 2.917 0.00 0.00 -0.166 F ENDBRANCH 14 17 ENDBRANCH 10 11 ENDBRANCH 9 10 ENDBRANCH 1 9 BRANCH 4 21 ATOM 21 N LIG 1 -0.883 -1.193 0.445 0.00 0.00 -0.326 N ATOM 22 H LIG 1 -0.673 -0.636 1.271 0.00 0.00 +0.148 HD BRANCH 21 23 ATOM 23 C LIG 1 -2.309 -1.377 0.198 0.00 0.00 +0.109 C BRANCH 23 24 ATOM 24 C LIG 1 -3.054 -0.027 0.106 0.00 0.00 +0.037 C ATOM 25 C LIG 1 -4.118 -0.110 -1.006 0.00 0.00 +0.133 C ATOM 26 C LIG 1 -5.261 0.879 -0.736 0.00 0.00 +0.116 C ATOM 27 N LIG 1 -5.975 0.653 0.537 0.00 0.00 -0.292 NA ATOM 28 C LIG 1 -5.146 -0.034 1.547 0.00 0.00 +0.085 C ATOM 29 C LIG 1 -3.674 0.374 1.458 0.00 0.00 +0.023 C BRANCH 25 30 ATOM 30 O LIG 1 -3.521 0.180 -2.271 0.00 0.00 -0.390 OA ATOM 31 H LIG 1 -2.631 -0.230 -2.280 0.00 0.00 +0.210 HD ENDBRANCH 25 30 BRANCH 27 32 ATOM 32 C LIG 1 -7.242 -0.090 0.304 0.00 0.00 +0.180 C BRANCH 32 33 ATOM 33 C LIG 1 -8.137 -0.043 1.544 0.00 0.00 +0.225 C ATOM 34 O LIG 1 -8.743 -1.013 1.985 0.00 0.00 -0.275 OA ATOM 35 N LIG 1 -8.254 1.195 2.115 0.00 0.00 -0.328 N ATOM 36 H LIG 1 -8.726 1.246 3.006 0.00 0.00 +0.145 HD ATOM 37 H LIG 1 -7.512 1.860 1.920 0.00 0.00 +0.145 HD ENDBRANCH 32 33 ENDBRANCH 27 32 ENDBRANCH 23 24 ENDBRANCH 21 23 ENDBRANCH 4 21 TORSDOF 10