REMARK Name = BDB041688 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -3.808 -2.023 0.519 0.00 0.00 -0.254 N ATOM 2 C LIG 1 -2.962 -2.879 -0.212 0.00 0.00 +0.135 A ATOM 3 C LIG 1 -1.688 -2.532 -0.629 0.00 0.00 +0.022 A ATOM 4 C LIG 1 -1.335 -3.515 -1.569 0.00 0.00 +0.141 A ATOM 5 N LIG 1 -2.284 -4.440 -1.706 0.00 0.00 -0.173 NA ATOM 6 C LIG 1 -1.039 -1.279 -0.150 0.00 0.00 +0.083 C ATOM 7 C LIG 1 -2.127 -0.197 -0.072 0.00 0.00 +0.172 C ATOM 8 N LIG 1 -3.163 -4.175 -0.699 0.00 0.00 -0.218 N ATOM 9 C LIG 1 -3.349 -0.706 0.748 0.00 0.00 +0.242 C ATOM 10 O LIG 1 -3.936 0.074 1.508 0.00 0.00 -0.273 OA ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 0.158 -1.011 -1.044 0.00 0.00 -0.037 A ATOM 12 C LIG 1 1.437 -1.429 -0.624 0.00 0.00 +0.009 A ATOM 13 C LIG 1 2.571 -1.232 -1.427 0.00 0.00 -0.030 A ATOM 14 C LIG 1 2.423 -0.597 -2.665 0.00 0.00 +0.005 A ATOM 15 C LIG 1 1.167 -0.177 -3.095 0.00 0.00 +0.001 A ATOM 16 C LIG 1 0.043 -0.386 -2.294 0.00 0.00 +0.004 A BRANCH 13 17 ATOM 17 C LIG 1 3.937 -1.662 -0.957 0.00 0.00 +0.139 C BRANCH 17 18 ATOM 18 N LIG 1 4.690 -0.526 -0.475 0.00 0.00 -0.308 N ATOM 19 H LIG 1 4.308 -0.022 0.312 0.00 0.00 +0.149 HD ATOM 20 C LIG 1 5.674 0.054 -1.234 0.00 0.00 +0.238 C ATOM 21 O LIG 1 6.086 -0.390 -2.296 0.00 0.00 -0.271 OA BRANCH 20 22 ATOM 22 C LIG 1 6.202 1.296 -0.620 0.00 0.00 +0.077 C ATOM 23 C LIG 1 6.728 2.316 -1.326 0.00 0.00 +0.038 C ATOM 24 C LIG 1 6.790 2.409 -2.824 0.00 0.00 +0.051 C BRANCH 23 25 ATOM 25 C LIG 1 7.305 3.493 -0.614 0.00 0.00 +0.335 C ATOM 26 O LIG 1 7.995 4.338 -1.166 0.00 0.00 -0.245 OA BRANCH 25 27 ATOM 27 O LIG 1 6.948 3.513 0.698 0.00 0.00 -0.465 OA ATOM 28 C LIG 1 7.473 4.626 1.423 0.00 0.00 +0.280 C ENDBRANCH 25 27 ENDBRANCH 23 25 ENDBRANCH 20 22 ENDBRANCH 17 18 ENDBRANCH 13 17 ENDBRANCH 6 11 BRANCH 8 29 ATOM 29 C LIG 1 -3.982 -5.235 -0.233 0.00 0.00 +0.067 A ATOM 30 C LIG 1 -4.417 -6.216 -1.135 0.00 0.00 +0.028 A ATOM 31 C LIG 1 -5.199 -7.281 -0.686 0.00 0.00 +0.002 A ATOM 32 C LIG 1 -5.526 -7.386 0.665 0.00 0.00 +0.000 A ATOM 33 C LIG 1 -5.056 -6.437 1.573 0.00 0.00 +0.002 A ATOM 34 C LIG 1 -4.275 -5.369 1.127 0.00 0.00 +0.028 A ENDBRANCH 8 29 BRANCH 7 35 ATOM 35 N LIG 1 -1.652 1.045 0.557 0.00 0.00 -0.299 N ATOM 36 H LIG 1 -1.930 1.164 1.526 0.00 0.00 +0.150 HD ATOM 37 C LIG 1 -1.516 2.201 -0.183 0.00 0.00 +0.245 C ATOM 38 O LIG 1 -1.637 2.246 -1.401 0.00 0.00 -0.270 OA BRANCH 37 39 ATOM 39 C LIG 1 -1.248 3.449 0.585 0.00 0.00 +0.037 A ATOM 40 C LIG 1 -1.611 4.676 0.012 0.00 0.00 +0.025 A ATOM 41 C LIG 1 -1.379 5.883 0.692 0.00 0.00 +0.056 A ATOM 42 C LIG 1 -0.760 5.843 1.950 0.00 0.00 +0.012 A ATOM 43 C LIG 1 -0.383 4.625 2.518 0.00 0.00 +0.001 A ATOM 44 C LIG 1 -0.622 3.430 1.837 0.00 0.00 +0.013 A BRANCH 41 45 ATOM 45 C LIG 1 -1.766 7.196 0.056 0.00 0.00 +0.417 C ATOM 46 F LIG 1 -0.892 7.580 -0.914 0.00 0.00 -0.166 F ATOM 47 F LIG 1 -2.992 7.156 -0.536 0.00 0.00 -0.166 F ATOM 48 F LIG 1 -1.817 8.229 0.944 0.00 0.00 -0.166 F ENDBRANCH 41 45 ENDBRANCH 37 39 ENDBRANCH 7 35 BRANCH 1 50 ATOM 49 C LIG 1 -5.497 -2.364 2.344 0.00 0.00 +0.025 C ATOM 50 C LIG 1 -5.212 -2.278 0.849 0.00 0.00 +0.112 C ENDBRANCH 1 50 TORSDOF 11