REMARK Name = BDB000880 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.860 1.737 1.702 0.00 0.00 +0.162 A ATOM 2 C LIG 1 -2.072 1.757 0.995 0.00 0.00 +0.164 A ATOM 3 C LIG 1 -2.054 1.777 -0.403 0.00 0.00 +0.078 A ATOM 4 C LIG 1 -0.867 1.758 -1.123 0.00 0.00 +0.080 A ATOM 5 C LIG 1 0.349 1.739 -0.429 0.00 0.00 +0.044 A ATOM 6 C LIG 1 1.506 1.712 -1.236 0.00 0.00 +0.135 A ATOM 7 N LIG 1 1.439 1.676 -2.579 0.00 0.00 -0.220 NA ATOM 8 C LIG 1 0.220 1.698 -3.121 0.00 0.00 +0.223 A ATOM 9 N LIG 1 -0.939 1.746 -2.456 0.00 0.00 -0.235 NA ATOM 10 C LIG 1 0.340 1.726 0.990 0.00 0.00 +0.062 A ENDROOT BRANCH 1 12 ATOM 11 C LIG 1 0.241 1.655 3.826 0.00 0.00 +0.277 C ATOM 12 O LIG 1 -0.959 1.722 3.070 0.00 0.00 -0.491 OA ENDBRANCH 1 12 BRANCH 6 13 ATOM 13 N LIG 1 2.783 1.723 -0.612 0.00 0.00 -0.284 N ATOM 14 H LIG 1 2.840 2.497 0.042 0.00 0.00 +0.155 HD BRANCH 13 15 ATOM 15 C LIG 1 3.913 1.218 -1.165 0.00 0.00 +0.120 A ATOM 16 N LIG 1 5.152 1.608 -0.731 0.00 0.00 -0.264 N ATOM 17 H LIG 1 5.371 2.293 -0.019 0.00 0.00 +0.190 HD ATOM 18 N LIG 1 6.170 0.966 -1.335 0.00 0.00 -0.177 NA ATOM 19 C LIG 1 5.556 0.142 -2.197 0.00 0.00 +0.073 A ATOM 20 C LIG 1 4.151 0.271 -2.133 0.00 0.00 +0.068 A BRANCH 19 21 ATOM 21 C LIG 1 6.353 -0.785 -3.049 0.00 0.00 +0.153 C BRANCH 21 22 ATOM 22 C LIG 1 6.868 -1.975 -2.257 0.00 0.00 +0.223 C ATOM 23 N LIG 1 7.595 -1.612 -1.136 0.00 0.00 -0.283 N ATOM 24 H LIG 1 7.602 -0.610 -0.916 0.00 0.00 +0.155 HD ATOM 25 O LIG 1 6.673 -3.125 -2.646 0.00 0.00 -0.275 OA BRANCH 23 26 ATOM 26 C LIG 1 8.239 -2.448 -0.202 0.00 0.00 +0.072 A ATOM 27 C LIG 1 8.858 -1.831 0.891 0.00 0.00 +0.179 A ATOM 28 F LIG 1 8.816 -0.493 1.012 0.00 0.00 -0.201 F ATOM 29 C LIG 1 9.515 -2.584 1.858 0.00 0.00 +0.160 A ATOM 30 F LIG 1 10.104 -1.977 2.899 0.00 0.00 -0.202 F ATOM 31 C LIG 1 9.572 -3.967 1.756 0.00 0.00 +0.041 A ATOM 32 C LIG 1 8.962 -4.596 0.672 0.00 0.00 +0.005 A ATOM 33 C LIG 1 8.297 -3.840 -0.302 0.00 0.00 +0.026 A ENDBRANCH 23 26 ENDBRANCH 21 22 ENDBRANCH 19 21 ENDBRANCH 13 15 ENDBRANCH 6 13 BRANCH 2 34 ATOM 34 O LIG 1 -3.214 1.752 1.758 0.00 0.00 -0.488 OA BRANCH 34 35 ATOM 35 C LIG 1 -4.466 1.577 1.092 0.00 0.00 +0.230 C BRANCH 35 36 ATOM 36 C LIG 1 -5.522 1.334 2.163 0.00 0.00 +0.056 C BRANCH 36 37 ATOM 37 C LIG 1 -6.970 1.368 1.663 0.00 0.00 +0.087 C BRANCH 37 38 ATOM 38 N LIG 1 -7.379 0.476 0.580 0.00 0.00 -0.302 NA ATOM 39 C LIG 1 -7.087 -0.944 0.780 0.00 0.00 +0.087 C ATOM 40 C LIG 1 -7.210 -1.767 -0.506 0.00 0.00 +0.046 C ATOM 41 C LIG 1 -8.322 -1.224 -1.394 0.00 0.00 +0.117 C ATOM 42 C LIG 1 -8.086 0.245 -1.755 0.00 0.00 +0.046 C ATOM 43 C LIG 1 -7.149 0.958 -0.772 0.00 0.00 +0.087 C BRANCH 41 44 ATOM 44 O LIG 1 -8.432 -2.009 -2.579 0.00 0.00 -0.392 OA ATOM 45 H LIG 1 -7.591 -1.944 -3.061 0.00 0.00 +0.210 HD ENDBRANCH 41 44 ENDBRANCH 37 38 ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 34 35 ENDBRANCH 2 34 TORSDOF 12