REMARK Name = BDB041882 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.541 -0.305 0.170 0.00 0.00 +0.083 C ATOM 2 C LIG 1 -3.890 0.431 0.140 0.00 0.00 +0.172 C ATOM 3 C LIG 1 -5.005 -0.443 0.779 0.00 0.00 +0.242 C ATOM 4 O LIG 1 -5.838 0.053 1.542 0.00 0.00 -0.273 OA ATOM 5 N LIG 1 -5.085 -1.784 0.348 0.00 0.00 -0.254 N ATOM 6 C LIG 1 -3.921 -2.355 -0.188 0.00 0.00 +0.135 A ATOM 7 N LIG 1 -3.647 -3.667 -0.581 0.00 0.00 -0.218 N ATOM 8 N LIG 1 -2.575 -3.682 -1.429 0.00 0.00 -0.173 NA ATOM 9 C LIG 1 -1.965 -2.519 -1.199 0.00 0.00 +0.141 A ATOM 10 C LIG 1 -2.737 -1.669 -0.389 0.00 0.00 +0.022 A ENDROOT BRANCH 1 13 ATOM 11 C LIG 1 0.979 0.992 -0.608 0.00 0.00 -0.030 A ATOM 12 C LIG 1 -0.106 0.342 0.002 0.00 0.00 +0.009 A ATOM 13 C LIG 1 -1.394 0.355 -0.573 0.00 0.00 -0.037 A ATOM 14 C LIG 1 -1.568 1.013 -1.799 0.00 0.00 +0.004 A ATOM 15 C LIG 1 -0.500 1.678 -2.407 0.00 0.00 +0.001 A ATOM 16 C LIG 1 0.760 1.683 -1.807 0.00 0.00 +0.005 A BRANCH 11 17 ATOM 17 C LIG 1 2.320 1.024 0.082 0.00 0.00 +0.139 C BRANCH 17 19 ATOM 18 C LIG 1 4.710 1.003 -0.405 0.00 0.00 +0.241 C ATOM 19 N LIG 1 3.422 0.821 -0.826 0.00 0.00 -0.307 N ATOM 20 H LIG 1 3.242 0.463 -1.752 0.00 0.00 +0.149 HD ATOM 21 O LIG 1 5.015 1.316 0.733 0.00 0.00 -0.271 OA BRANCH 18 23 ATOM 22 C LIG 1 5.651 1.654 -2.519 0.00 0.00 +0.019 C ATOM 23 C LIG 1 5.711 0.798 -1.483 0.00 0.00 +0.024 C BRANCH 23 24 ATOM 24 C LIG 1 6.672 -0.368 -1.420 0.00 0.00 +0.088 C ATOM 25 C LIG 1 5.902 -1.694 -1.274 0.00 0.00 +0.029 C BRANCH 24 26 ATOM 26 N LIG 1 7.824 -0.272 -0.519 0.00 0.00 -0.291 NA ATOM 27 C LIG 1 7.650 -0.702 0.880 0.00 0.00 +0.116 C ATOM 28 C LIG 1 8.936 -0.402 1.689 0.00 0.00 +0.135 C ATOM 29 O LIG 1 9.116 1.067 1.813 0.00 0.00 -0.371 OA ATOM 30 C LIG 1 9.721 0.989 0.459 0.00 0.00 +0.135 C ATOM 31 C LIG 1 10.249 -0.415 0.854 0.00 0.00 +0.065 C ATOM 32 C LIG 1 8.592 0.986 -0.599 0.00 0.00 +0.116 C ENDBRANCH 24 26 ENDBRANCH 23 24 ENDBRANCH 18 23 ENDBRANCH 17 19 ENDBRANCH 11 17 ENDBRANCH 1 13 BRANCH 7 33 ATOM 33 C LIG 1 -4.145 -4.907 -0.090 0.00 0.00 +0.067 A ATOM 34 C LIG 1 -3.971 -6.068 -0.858 0.00 0.00 +0.028 A ATOM 35 C LIG 1 -4.413 -7.300 -0.372 0.00 0.00 +0.002 A ATOM 36 C LIG 1 -5.011 -7.385 0.886 0.00 0.00 +0.000 A ATOM 37 C LIG 1 -5.159 -6.239 1.668 0.00 0.00 +0.002 A ATOM 38 C LIG 1 -4.713 -5.006 1.189 0.00 0.00 +0.028 A ENDBRANCH 7 33 BRANCH 2 39 ATOM 39 N LIG 1 -3.821 1.726 0.816 0.00 0.00 -0.297 N ATOM 40 H LIG 1 -3.883 1.753 1.830 0.00 0.00 +0.150 HD ATOM 41 C LIG 1 -4.134 2.909 0.165 0.00 0.00 +0.282 C ATOM 42 O LIG 1 -4.357 2.966 -1.042 0.00 0.00 -0.267 OA BRANCH 41 43 ATOM 43 C LIG 1 -4.184 4.125 1.062 0.00 0.00 +0.216 A ATOM 44 N LIG 1 -4.429 5.319 0.493 0.00 0.00 -0.219 NA ATOM 45 C LIG 1 -4.443 6.397 1.318 0.00 0.00 +0.147 A ATOM 46 C LIG 1 -4.197 6.276 2.679 0.00 0.00 +0.052 A ATOM 47 C LIG 1 -3.962 5.007 3.156 0.00 0.00 +0.115 A ATOM 48 N LIG 1 -3.948 3.912 2.377 0.00 0.00 -0.232 NA BRANCH 45 49 ATOM 49 C LIG 1 -4.680 7.778 0.727 0.00 0.00 +0.434 C ATOM 50 F LIG 1 -3.529 8.364 0.295 0.00 0.00 -0.164 F ATOM 51 F LIG 1 -5.534 7.788 -0.332 0.00 0.00 -0.164 F ATOM 52 F LIG 1 -5.213 8.652 1.632 0.00 0.00 -0.164 F ENDBRANCH 45 49 ENDBRANCH 41 43 ENDBRANCH 2 39 BRANCH 5 53 ATOM 53 C LIG 1 -6.404 -2.416 0.400 0.00 0.00 +0.112 C ATOM 54 C LIG 1 -7.434 -1.702 -0.469 0.00 0.00 +0.025 C ENDBRANCH 5 53 TORSDOF 11