REMARK Name = BDB041543 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.943 -0.030 0.387 0.00 0.00 +0.121 A ATOM 2 N LIG 1 2.634 0.224 0.514 0.00 0.00 -0.217 NA ATOM 3 C LIG 1 1.787 -0.766 0.841 0.00 0.00 +0.130 A ATOM 4 C LIG 1 2.255 -2.061 1.078 0.00 0.00 +0.048 A ATOM 5 C LIG 1 3.625 -2.368 0.990 0.00 0.00 -0.030 A ATOM 6 C LIG 1 4.458 -1.299 0.631 0.00 0.00 +0.048 A ENDROOT BRANCH 3 7 ATOM 7 N LIG 1 0.413 -0.463 0.951 0.00 0.00 -0.248 N ATOM 8 C LIG 1 -0.139 0.796 0.711 0.00 0.00 +0.253 C ATOM 9 O LIG 1 0.357 1.847 0.348 0.00 0.00 -0.270 OA ATOM 10 C LIG 1 -1.577 0.679 0.993 0.00 0.00 +0.043 A ATOM 11 C LIG 1 -2.554 1.655 0.933 0.00 0.00 +0.018 A ATOM 12 C LIG 1 -3.863 1.301 1.291 0.00 0.00 -0.032 A ATOM 13 C LIG 1 -4.145 -0.032 1.678 0.00 0.00 +0.017 A ATOM 14 C LIG 1 -3.142 -1.020 1.718 0.00 0.00 +0.061 A ATOM 15 C LIG 1 -1.850 -0.631 1.374 0.00 0.00 -0.006 A ATOM 16 C LIG 1 -0.589 -1.433 1.336 0.00 0.00 +0.151 C BRANCH 14 17 ATOM 17 C LIG 1 -3.444 -2.434 2.134 0.00 0.00 +0.418 C ATOM 18 F LIG 1 -2.999 -3.346 1.224 0.00 0.00 -0.166 F ATOM 19 F LIG 1 -4.770 -2.688 2.304 0.00 0.00 -0.166 F ATOM 20 F LIG 1 -2.840 -2.764 3.310 0.00 0.00 -0.166 F ENDBRANCH 14 17 BRANCH 12 21 ATOM 21 C LIG 1 -4.965 2.341 1.254 0.00 0.00 +0.119 C BRANCH 21 22 ATOM 22 N LIG 1 -5.423 2.653 -0.107 0.00 0.00 -0.298 NA ATOM 23 C LIG 1 -6.068 1.496 -0.753 0.00 0.00 +0.088 C ATOM 24 C LIG 1 -7.133 1.887 -1.790 0.00 0.00 +0.000 C ATOM 25 C LIG 1 -7.697 0.654 -2.492 0.00 0.00 +0.009 C ATOM 26 C LIG 1 -8.257 2.685 -1.117 0.00 0.00 +0.006 C ATOM 27 C LIG 1 -7.743 3.587 0.004 0.00 0.00 +0.016 C ATOM 28 C LIG 1 -6.250 3.869 -0.131 0.00 0.00 +0.085 C ENDBRANCH 21 22 ENDBRANCH 12 21 ENDBRANCH 3 7 BRANCH 5 29 ATOM 29 C LIG 1 4.201 -3.835 1.273 0.00 0.00 +0.049 C ATOM 30 C LIG 1 3.593 -4.610 2.482 0.00 0.00 +0.174 C ATOM 31 O LIG 1 4.915 -5.093 2.851 0.00 0.00 -0.378 OA ATOM 32 C LIG 1 5.496 -3.967 2.130 0.00 0.00 +0.174 C BRANCH 29 33 ATOM 33 C LIG 1 4.181 -4.712 0.006 0.00 0.00 +0.092 C BRANCH 33 34 ATOM 34 C LIG 1 5.272 -4.393 -0.958 0.00 0.00 +0.134 A ATOM 35 N LIG 1 6.337 -5.209 -1.245 0.00 0.00 -0.320 N ATOM 36 C LIG 1 6.622 -6.512 -0.708 0.00 0.00 +0.151 C ATOM 37 C LIG 1 7.096 -4.536 -2.153 0.00 0.00 +0.224 A ATOM 38 N LIG 1 6.541 -3.376 -2.413 0.00 0.00 -0.138 NA ATOM 39 N LIG 1 5.387 -3.291 -1.671 0.00 0.00 -0.135 NA ENDBRANCH 33 34 ENDBRANCH 29 33 ENDBRANCH 5 29 BRANCH 1 40 ATOM 40 N LIG 1 4.834 1.002 0.062 0.00 0.00 -0.327 N ATOM 41 H LIG 1 5.461 0.695 -0.680 0.00 0.00 +0.148 HD BRANCH 40 42 ATOM 42 C LIG 1 4.225 2.312 -0.212 0.00 0.00 +0.126 C BRANCH 42 43 ATOM 43 C LIG 1 3.481 2.365 -1.546 0.00 0.00 +0.164 C BRANCH 43 48 ATOM 44 C LIG 1 1.115 6.732 -2.148 0.00 0.00 +0.069 C ATOM 45 C LIG 1 2.054 5.596 -2.131 0.00 0.00 +0.080 A ATOM 46 N LIG 1 3.302 5.695 -2.692 0.00 0.00 -0.135 NA ATOM 47 N LIG 1 3.923 4.533 -2.531 0.00 0.00 -0.065 NA ATOM 48 N LIG 1 3.083 3.717 -1.872 0.00 0.00 -0.250 N ATOM 49 C LIG 1 1.901 4.337 -1.602 0.00 0.00 +0.133 A ENDBRANCH 43 48 ENDBRANCH 42 43 ENDBRANCH 40 42 ENDBRANCH 1 40 TORSDOF 11