REMARK Name = BDB019661 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.179 -0.805 0.171 0.00 0.00 +0.040 A ATOM 2 C LIG 1 -0.083 0.569 0.389 0.00 0.00 +0.041 A ATOM 3 C LIG 1 -1.231 1.337 0.253 0.00 0.00 +0.073 A ATOM 4 N LIG 1 -2.427 0.799 -0.078 0.00 0.00 -0.250 NA ATOM 5 C LIG 1 -2.500 -0.535 -0.321 0.00 0.00 +0.060 A ATOM 6 C LIG 1 -1.398 -1.368 -0.200 0.00 0.00 +0.038 A ENDROOT BRANCH 3 7 ATOM 7 C LIG 1 -1.240 2.796 0.451 0.00 0.00 +0.012 A ATOM 8 C LIG 1 -1.751 3.686 -0.527 0.00 0.00 +0.067 A ATOM 9 C LIG 1 -1.765 5.071 -0.261 0.00 0.00 +0.051 A ATOM 10 C LIG 1 -1.269 5.564 0.938 0.00 0.00 +0.124 A ATOM 11 F LIG 1 -1.287 6.883 1.167 0.00 0.00 -0.205 F ATOM 12 C LIG 1 -0.757 4.709 1.900 0.00 0.00 +0.039 A ATOM 13 C LIG 1 -0.745 3.334 1.659 0.00 0.00 +0.013 A BRANCH 8 14 ATOM 14 C LIG 1 -2.288 3.199 -1.857 0.00 0.00 +0.418 C ATOM 15 F LIG 1 -3.559 2.717 -1.790 0.00 0.00 -0.166 F ATOM 16 F LIG 1 -2.339 4.200 -2.789 0.00 0.00 -0.166 F ATOM 17 F LIG 1 -1.526 2.230 -2.437 0.00 0.00 -0.166 F ENDBRANCH 8 14 ENDBRANCH 3 7 BRANCH 1 20 ATOM 18 N LIG 1 1.924 -1.371 1.245 0.00 0.00 -0.307 N ATOM 19 H LIG 1 1.781 -0.576 1.849 0.00 0.00 +0.149 HD ATOM 20 C LIG 1 1.003 -1.695 0.277 0.00 0.00 +0.244 C ATOM 21 O LIG 1 1.103 -2.660 -0.472 0.00 0.00 -0.270 OA BRANCH 18 22 ATOM 22 C LIG 1 3.184 -2.070 1.364 0.00 0.00 +0.140 C BRANCH 22 27 ATOM 23 C LIG 1 5.466 -0.494 -1.243 0.00 0.00 +0.124 A ATOM 24 C LIG 1 6.285 0.307 -0.439 0.00 0.00 +0.091 A ATOM 25 C LIG 1 6.112 0.338 0.945 0.00 0.00 +0.124 A ATOM 26 C LIG 1 5.110 -0.442 1.526 0.00 0.00 +0.051 A ATOM 27 C LIG 1 4.287 -1.257 0.739 0.00 0.00 -0.023 A ATOM 28 C LIG 1 4.470 -1.271 -0.653 0.00 0.00 +0.051 A BRANCH 23 30 ATOM 29 C LIG 1 4.927 -1.212 -3.446 0.00 0.00 +0.277 C ATOM 30 O LIG 1 5.737 -0.421 -2.583 0.00 0.00 -0.495 OA ENDBRANCH 23 30 BRANCH 25 31 ATOM 31 O LIG 1 6.839 1.085 1.831 0.00 0.00 -0.495 OA ATOM 32 C LIG 1 7.895 1.871 1.292 0.00 0.00 +0.277 C ENDBRANCH 25 31 ENDBRANCH 22 27 ENDBRANCH 18 22 ENDBRANCH 1 20 BRANCH 5 33 ATOM 33 C LIG 1 -3.856 -1.104 -0.682 0.00 0.00 +0.158 C BRANCH 33 34 ATOM 34 N LIG 1 -4.489 -1.656 0.500 0.00 0.00 -0.327 N ATOM 35 H LIG 1 -4.432 -1.040 1.309 0.00 0.00 +0.148 HD BRANCH 34 36 ATOM 36 C LIG 1 -5.679 -2.320 0.471 0.00 0.00 +0.090 C ATOM 37 C LIG 1 -6.159 -3.075 -0.736 0.00 0.00 +0.073 C ATOM 38 C LIG 1 -7.195 -3.955 -0.081 0.00 0.00 +0.031 C ATOM 39 C LIG 1 -7.656 -3.104 1.086 0.00 0.00 +0.143 C ATOM 40 N LIG 1 -6.477 -2.317 1.496 0.00 0.00 -0.273 NA ENDBRANCH 34 36 ENDBRANCH 33 34 ENDBRANCH 5 33 TORSDOF 10