REMARK Name = BDB041126 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -4.065 0.562 -0.226 0.00 0.00 +0.162 A ATOM 2 N LIG 1 -2.760 0.232 -0.217 0.00 0.00 -0.211 NA ATOM 3 C LIG 1 -1.872 1.188 0.123 0.00 0.00 +0.144 A ATOM 4 C LIG 1 -2.264 2.485 0.494 0.00 0.00 +0.089 A ATOM 5 C LIG 1 -3.633 2.704 0.412 0.00 0.00 +0.139 A ATOM 6 N LIG 1 -4.547 1.784 0.049 0.00 0.00 -0.234 NA ENDROOT BRANCH 1 8 ATOM 7 C LIG 1 -5.081 -1.780 -0.111 0.00 0.00 -0.034 A ATOM 8 C LIG 1 -5.032 -0.466 -0.650 0.00 0.00 +0.023 A ATOM 9 C LIG 1 -5.959 -0.126 -1.661 0.00 0.00 +0.012 A ATOM 10 C LIG 1 -6.884 -1.045 -2.156 0.00 0.00 +0.001 A ATOM 11 C LIG 1 -6.905 -2.336 -1.650 0.00 0.00 +0.000 A ATOM 12 C LIG 1 -6.014 -2.699 -0.640 0.00 0.00 +0.004 A BRANCH 7 14 ATOM 13 C LIG 1 -4.944 -2.845 2.199 0.00 0.00 +0.012 C ATOM 14 C LIG 1 -4.167 -2.230 1.027 0.00 0.00 +0.014 C ATOM 15 C LIG 1 -3.103 -3.205 0.515 0.00 0.00 +0.012 C ENDBRANCH 7 14 ENDBRANCH 1 8 BRANCH 4 16 ATOM 16 N LIG 1 -1.429 3.531 0.902 0.00 0.00 -0.322 N ATOM 17 C LIG 1 -0.408 3.254 1.937 0.00 0.00 +0.133 C ATOM 18 C LIG 1 1.010 3.579 1.439 0.00 0.00 +0.178 C ATOM 19 O LIG 1 1.165 4.927 0.966 0.00 0.00 -0.377 OA ATOM 20 C LIG 1 -0.024 5.475 0.378 0.00 0.00 +0.178 C ATOM 21 C LIG 1 -0.981 4.415 -0.190 0.00 0.00 +0.133 C ENDBRANCH 4 16 BRANCH 3 22 ATOM 22 N LIG 1 -0.497 0.868 0.101 0.00 0.00 -0.323 N ATOM 23 H LIG 1 -0.031 1.572 -0.462 0.00 0.00 +0.148 HD BRANCH 22 24 ATOM 24 C LIG 1 -0.185 -0.473 -0.370 0.00 0.00 +0.138 C BRANCH 24 25 ATOM 25 C LIG 1 1.320 -0.628 -0.396 0.00 0.00 -0.030 A ATOM 26 C LIG 1 2.039 -0.745 0.802 0.00 0.00 +0.006 A ATOM 27 C LIG 1 3.432 -0.861 0.788 0.00 0.00 +0.012 A ATOM 28 C LIG 1 4.132 -0.870 -0.424 0.00 0.00 +0.017 A ATOM 29 C LIG 1 3.415 -0.726 -1.619 0.00 0.00 +0.012 A ATOM 30 C LIG 1 2.022 -0.609 -1.607 0.00 0.00 +0.006 A BRANCH 28 31 ATOM 31 C LIG 1 5.591 -0.985 -0.475 0.00 0.00 +0.141 A ATOM 32 N LIG 1 6.347 -1.947 0.161 0.00 0.00 -0.333 N ATOM 33 C LIG 1 5.862 -3.064 0.937 0.00 0.00 +0.150 C ATOM 34 C LIG 1 7.666 -1.714 -0.123 0.00 0.00 +0.119 A ATOM 35 C LIG 1 7.684 -0.621 -0.969 0.00 0.00 +0.162 A ATOM 36 N LIG 1 6.380 -0.198 -1.186 0.00 0.00 -0.224 NA BRANCH 35 37 ATOM 37 C LIG 1 8.864 0.058 -1.602 0.00 0.00 +0.436 C ATOM 38 F LIG 1 9.008 1.343 -1.185 0.00 0.00 -0.164 F ATOM 39 F LIG 1 10.032 -0.576 -1.301 0.00 0.00 -0.164 F ATOM 40 F LIG 1 8.782 0.084 -2.958 0.00 0.00 -0.164 F ENDBRANCH 35 37 ENDBRANCH 28 31 ENDBRANCH 24 25 ENDBRANCH 22 24 ENDBRANCH 3 22 TORSDOF 8