REMARK Name = BDB030874 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 4.142 -1.109 0.733 0.00 0.00 +0.050 A ATOM 2 C LIG 1 3.871 -0.924 -0.645 0.00 0.00 +0.100 A ATOM 3 C LIG 1 2.601 -0.363 -0.956 0.00 0.00 +0.061 A ATOM 4 C LIG 1 1.628 -0.059 -0.004 0.00 0.00 +0.010 A ATOM 5 C LIG 1 0.500 0.491 -0.689 0.00 0.00 +0.026 A ATOM 6 C LIG 1 0.787 0.456 -2.037 0.00 0.00 +0.093 A ATOM 7 C LIG 1 1.902 -0.335 1.345 0.00 0.00 +0.012 A ATOM 8 N LIG 1 2.050 -0.052 -2.187 0.00 0.00 -0.360 N ATOM 9 H LIG 1 2.508 -0.205 -3.077 0.00 0.00 +0.165 HD ATOM 10 C LIG 1 3.147 -0.864 1.692 0.00 0.00 +0.025 A ENDROOT BRANCH 5 11 ATOM 11 C LIG 1 -0.771 0.939 -0.144 0.00 0.00 +0.090 A ATOM 12 C LIG 1 -1.259 2.213 -0.320 0.00 0.00 +0.099 A ATOM 13 C LIG 1 -2.477 2.442 0.275 0.00 0.00 +0.129 A ATOM 14 N LIG 1 -3.156 1.519 0.981 0.00 0.00 -0.222 NA ATOM 15 C LIG 1 -2.609 0.306 1.083 0.00 0.00 +0.216 A ATOM 16 N LIG 1 -1.418 -0.012 0.569 0.00 0.00 -0.214 NA BRANCH 12 17 ATOM 17 C LIG 1 -0.563 3.285 -1.072 0.00 0.00 +0.421 C ATOM 18 F LIG 1 -1.124 4.516 -0.878 0.00 0.00 -0.166 F ATOM 19 F LIG 1 0.746 3.438 -0.732 0.00 0.00 -0.166 F ATOM 20 F LIG 1 -0.589 3.095 -2.420 0.00 0.00 -0.166 F ENDBRANCH 12 17 BRANCH 15 21 ATOM 21 N LIG 1 -3.225 -0.708 1.803 0.00 0.00 -0.309 N ATOM 22 H LIG 1 -2.583 -1.487 1.681 0.00 0.00 +0.149 HD BRANCH 21 23 ATOM 23 C LIG 1 -4.592 -1.077 1.403 0.00 0.00 +0.087 C ATOM 24 C LIG 1 -4.736 -1.446 -0.100 0.00 0.00 +0.103 C ATOM 25 N LIG 1 -5.008 -0.315 -0.986 0.00 0.00 -0.314 NA ATOM 26 H LIG 1 -5.183 -0.639 -1.935 0.00 0.00 +0.122 HD ATOM 27 C LIG 1 -6.099 0.546 -0.528 0.00 0.00 +0.081 C ATOM 28 C LIG 1 -6.718 0.163 0.818 0.00 0.00 +0.017 C ATOM 29 C LIG 1 -5.654 -0.077 1.884 0.00 0.00 +0.025 C ENDBRANCH 21 23 ENDBRANCH 15 21 ENDBRANCH 5 11 BRANCH 1 31 ATOM 30 C LIG 1 6.643 -1.242 0.944 0.00 0.00 +0.404 C ATOM 31 N LIG 1 5.356 -1.583 1.272 0.00 0.00 -0.251 N ATOM 32 H LIG 1 5.331 -2.004 2.193 0.00 0.00 +0.158 HD ATOM 33 O LIG 1 7.596 -1.719 1.551 0.00 0.00 -0.226 OA BRANCH 30 35 ATOM 34 C LIG 1 8.080 0.080 -0.342 0.00 0.00 +0.282 C ATOM 35 O LIG 1 6.741 -0.296 -0.021 0.00 0.00 -0.453 OA ENDBRANCH 30 35 ENDBRANCH 1 31 BRANCH 2 36 ATOM 36 C LIG 1 4.781 -1.359 -1.766 0.00 0.00 +0.421 C ATOM 37 F LIG 1 4.068 -1.876 -2.818 0.00 0.00 -0.166 F ATOM 38 F LIG 1 5.487 -0.330 -2.315 0.00 0.00 -0.166 F ATOM 39 F LIG 1 5.677 -2.333 -1.452 0.00 0.00 -0.166 F ENDBRANCH 2 36 TORSDOF 7