REMARK Name = BDB041717 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.717 0.110 0.355 0.00 0.00 +0.083 C ATOM 2 C LIG 1 -2.934 0.431 1.239 0.00 0.00 +0.172 C ATOM 3 C LIG 1 -4.118 -0.577 1.209 0.00 0.00 +0.242 C ATOM 4 O LIG 1 -5.059 -0.377 1.994 0.00 0.00 -0.273 OA ATOM 5 N LIG 1 -4.198 -1.578 0.228 0.00 0.00 -0.254 N ATOM 6 C LIG 1 -3.154 -1.669 -0.696 0.00 0.00 +0.135 A ATOM 7 N LIG 1 -2.962 -2.550 -1.762 0.00 0.00 -0.218 N ATOM 8 N LIG 1 -2.112 -1.996 -2.676 0.00 0.00 -0.173 NA ATOM 9 C LIG 1 -1.474 -1.051 -1.983 0.00 0.00 +0.141 A ATOM 10 C LIG 1 -2.055 -0.842 -0.722 0.00 0.00 +0.022 A ENDROOT BRANCH 1 13 ATOM 11 C LIG 1 1.711 -0.391 1.996 0.00 0.00 -0.030 A ATOM 12 C LIG 1 0.637 0.152 1.272 0.00 0.00 +0.009 A ATOM 13 C LIG 1 -0.579 -0.543 1.135 0.00 0.00 -0.037 A ATOM 14 C LIG 1 -0.702 -1.796 1.762 0.00 0.00 +0.004 A ATOM 15 C LIG 1 0.366 -2.349 2.470 0.00 0.00 +0.001 A ATOM 16 C LIG 1 1.568 -1.655 2.580 0.00 0.00 +0.005 A BRANCH 11 17 ATOM 17 C LIG 1 3.017 0.349 2.107 0.00 0.00 +0.139 C BRANCH 17 19 ATOM 18 C LIG 1 5.249 0.158 1.106 0.00 0.00 +0.241 C ATOM 19 N LIG 1 3.892 -0.009 1.016 0.00 0.00 -0.307 N ATOM 20 H LIG 1 3.470 -0.174 0.113 0.00 0.00 +0.149 HD ATOM 21 O LIG 1 5.821 0.570 2.109 0.00 0.00 -0.271 OA BRANCH 18 23 ATOM 22 C LIG 1 5.615 -1.093 -0.993 0.00 0.00 +0.019 C ATOM 23 C LIG 1 6.010 -0.115 -0.156 0.00 0.00 +0.021 C BRANCH 23 24 ATOM 24 C LIG 1 7.225 0.776 -0.323 0.00 0.00 +0.124 C BRANCH 24 25 ATOM 25 N LIG 1 8.064 0.501 -1.513 0.00 0.00 -0.292 NA ATOM 26 C LIG 1 8.935 -0.693 -1.296 0.00 0.00 +0.160 C ATOM 27 C LIG 1 10.364 -0.199 -1.081 0.00 0.00 +0.262 C ATOM 28 F LIG 1 10.947 -0.764 -0.006 0.00 0.00 -0.204 F ATOM 29 F LIG 1 11.132 -0.485 -2.160 0.00 0.00 -0.204 F ATOM 30 C LIG 1 10.245 1.293 -0.917 0.00 0.00 +0.092 C ATOM 31 C LIG 1 9.019 1.604 -1.754 0.00 0.00 +0.091 C ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 18 23 ENDBRANCH 17 19 ENDBRANCH 11 17 ENDBRANCH 1 13 BRANCH 7 32 ATOM 32 C LIG 1 -3.334 -3.914 -1.912 0.00 0.00 +0.067 A ATOM 33 C LIG 1 -3.360 -4.483 -3.194 0.00 0.00 +0.028 A ATOM 34 C LIG 1 -3.681 -5.832 -3.356 0.00 0.00 +0.002 A ATOM 35 C LIG 1 -3.956 -6.622 -2.241 0.00 0.00 +0.000 A ATOM 36 C LIG 1 -3.898 -6.071 -0.962 0.00 0.00 +0.002 A ATOM 37 C LIG 1 -3.576 -4.722 -0.792 0.00 0.00 +0.028 A ENDBRANCH 7 32 BRANCH 2 38 ATOM 38 N LIG 1 -3.561 1.735 0.928 0.00 0.00 -0.299 N ATOM 39 H LIG 1 -4.564 1.770 1.091 0.00 0.00 +0.150 HD ATOM 40 C LIG 1 -2.873 2.913 1.129 0.00 0.00 +0.245 C ATOM 41 O LIG 1 -1.681 2.957 1.408 0.00 0.00 -0.270 OA BRANCH 40 42 ATOM 42 C LIG 1 -3.669 4.168 1.013 0.00 0.00 +0.037 A ATOM 43 C LIG 1 -4.815 4.247 0.209 0.00 0.00 +0.025 A ATOM 44 C LIG 1 -5.537 5.450 0.111 0.00 0.00 +0.056 A ATOM 45 C LIG 1 -5.098 6.567 0.840 0.00 0.00 +0.012 A ATOM 46 C LIG 1 -3.950 6.494 1.630 0.00 0.00 +0.001 A ATOM 47 C LIG 1 -3.233 5.299 1.711 0.00 0.00 +0.013 A BRANCH 44 48 ATOM 48 C LIG 1 -6.781 5.531 -0.741 0.00 0.00 +0.417 C ATOM 49 F LIG 1 -6.759 4.668 -1.795 0.00 0.00 -0.166 F ATOM 50 F LIG 1 -6.985 6.766 -1.275 0.00 0.00 -0.166 F ATOM 51 F LIG 1 -7.907 5.233 -0.038 0.00 0.00 -0.166 F ENDBRANCH 44 48 ENDBRANCH 40 42 ENDBRANCH 2 38 BRANCH 5 52 ATOM 52 C LIG 1 -5.523 -2.182 0.036 0.00 0.00 +0.112 C ATOM 53 C LIG 1 -6.429 -1.297 -0.813 0.00 0.00 +0.025 C ENDBRANCH 5 52 TORSDOF 11