REMARK Name = BDB020100 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.222 2.711 -0.279 0.00 0.00 -0.013 A ATOM 2 C LIG 1 -0.120 2.230 0.432 0.00 0.00 +0.021 A ATOM 3 C LIG 1 -0.060 0.882 0.792 0.00 0.00 +0.038 A ATOM 4 C LIG 1 -1.125 0.025 0.485 0.00 0.00 +0.018 A ATOM 5 C LIG 1 -2.231 0.479 -0.248 0.00 0.00 -0.026 A ATOM 6 C LIG 1 -2.263 1.834 -0.624 0.00 0.00 +0.014 A ENDROOT BRANCH 1 10 ATOM 7 N LIG 1 -1.420 5.889 -1.929 0.00 0.00 -0.271 N ATOM 8 N LIG 1 -1.335 6.387 -0.684 0.00 0.00 -0.167 NA ATOM 9 C LIG 1 -1.252 5.299 0.112 0.00 0.00 +0.173 A ATOM 10 C LIG 1 -1.289 4.104 -0.667 0.00 0.00 +0.032 A ATOM 11 C LIG 1 -1.405 4.527 -1.973 0.00 0.00 +0.117 A BRANCH 9 12 ATOM 12 C LIG 1 -1.149 5.393 1.611 0.00 0.00 +0.437 C ATOM 13 F LIG 1 0.099 5.081 2.053 0.00 0.00 -0.164 F ATOM 14 F LIG 1 -1.436 6.630 2.099 0.00 0.00 -0.164 F ATOM 15 F LIG 1 -2.006 4.533 2.230 0.00 0.00 -0.164 F ENDBRANCH 9 12 BRANCH 7 17 ATOM 16 C LIG 1 -2.935 7.259 -3.305 0.00 0.00 +0.029 C ATOM 17 C LIG 1 -1.511 6.793 -3.060 0.00 0.00 +0.140 C ENDBRANCH 7 17 ENDBRANCH 1 10 BRANCH 3 18 ATOM 18 C LIG 1 1.150 0.374 1.490 0.00 0.00 +0.245 C ATOM 19 N LIG 1 1.500 -0.927 1.202 0.00 0.00 -0.304 N ATOM 20 H LIG 1 1.043 -1.403 0.436 0.00 0.00 +0.150 HD ATOM 21 O LIG 1 1.784 1.109 2.237 0.00 0.00 -0.270 OA BRANCH 19 22 ATOM 22 C LIG 1 2.726 -1.506 1.706 0.00 0.00 +0.107 C BRANCH 22 23 ATOM 23 C LIG 1 3.921 -1.127 0.846 0.00 0.00 -0.025 A ATOM 24 C LIG 1 3.912 -1.292 -0.551 0.00 0.00 +0.027 A ATOM 25 C LIG 1 5.023 -0.936 -1.324 0.00 0.00 +0.060 A ATOM 26 CL LIG 1 4.921 -1.174 -3.033 0.00 0.00 -0.082 Cl ATOM 27 C LIG 1 6.162 -0.412 -0.707 0.00 0.00 +0.059 A ATOM 28 CL LIG 1 7.570 0.048 -1.597 0.00 0.00 -0.082 Cl ATOM 29 C LIG 1 6.184 -0.245 0.679 0.00 0.00 +0.022 A ATOM 30 C LIG 1 5.073 -0.600 1.449 0.00 0.00 +0.007 A ENDBRANCH 22 23 BRANCH 22 31 ATOM 31 C LIG 1 2.569 -3.007 1.744 0.00 0.00 +0.014 C ATOM 32 C LIG 1 1.787 -3.659 2.859 0.00 0.00 +0.006 C ATOM 33 C LIG 1 3.279 -3.830 2.791 0.00 0.00 +0.006 C ENDBRANCH 22 31 ENDBRANCH 19 22 ENDBRANCH 3 18 BRANCH 5 34 ATOM 34 C LIG 1 -3.384 -0.420 -0.656 0.00 0.00 +0.159 C BRANCH 34 35 ATOM 35 N LIG 1 -3.213 -1.813 -0.292 0.00 0.00 -0.313 N ATOM 36 C LIG 1 -2.326 -2.716 -0.907 0.00 0.00 +0.204 A ATOM 37 N LIG 1 -1.502 -2.507 -1.872 0.00 0.00 -0.268 NA ATOM 38 H LIG 1 -1.591 -1.546 -2.202 0.00 0.00 +0.190 HD ATOM 39 N LIG 1 -2.494 -3.896 -0.173 0.00 0.00 -0.314 N ATOM 40 C LIG 1 -3.348 -3.685 0.893 0.00 0.00 +0.107 A ATOM 41 C LIG 1 -3.806 -2.428 0.810 0.00 0.00 +0.107 A BRANCH 39 42 ATOM 42 C LIG 1 -1.524 -4.980 -0.200 0.00 0.00 +0.090 C ATOM 43 C LIG 1 -1.935 -6.426 -0.107 0.00 0.00 +0.027 C ATOM 44 C LIG 1 -1.401 -5.883 -1.398 0.00 0.00 +0.027 C ENDBRANCH 39 42 ENDBRANCH 34 35 ENDBRANCH 5 34 TORSDOF 10