REMARK Name = LIG001782 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.004 1.733 -1.982 0.00 0.00 -0.298 N ATOM 2 H LIG 1 -0.693 1.667 -2.718 0.00 0.00 +0.154 HD ENDROOT BRANCH 1 8 ATOM 3 C LIG 1 -1.949 0.805 4.310 0.00 0.00 +0.154 C ATOM 4 N LIG 1 -2.418 0.890 2.958 0.00 0.00 -0.295 N ATOM 5 C LIG 1 -1.611 1.087 1.833 0.00 0.00 +0.070 A ATOM 6 C LIG 1 -2.438 1.161 0.713 0.00 0.00 +0.072 A ATOM 7 C LIG 1 -1.922 1.374 -0.551 0.00 0.00 +0.051 A ATOM 8 C LIG 1 -0.526 1.488 -0.696 0.00 0.00 +0.034 A ATOM 9 C LIG 1 0.289 1.435 0.460 0.00 0.00 +0.025 A ATOM 10 N LIG 1 -3.764 0.989 1.145 0.00 0.00 -0.292 N ATOM 11 C LIG 1 -0.245 1.224 1.738 0.00 0.00 +0.030 A ATOM 12 C LIG 1 -3.768 0.859 2.557 0.00 0.00 +0.330 A ATOM 13 O LIG 1 -4.748 0.756 3.278 0.00 0.00 -0.246 OA BRANCH 10 14 ATOM 14 C LIG 1 -4.951 1.090 0.338 0.00 0.00 +0.130 C BRANCH 14 15 ATOM 15 C LIG 1 -5.830 -0.167 0.322 0.00 0.00 +0.056 C BRANCH 15 16 ATOM 16 C LIG 1 -5.315 -1.395 -0.456 0.00 0.00 +0.062 C ATOM 17 C LIG 1 -4.997 -1.081 -1.918 0.00 0.00 +0.041 C ATOM 18 C LIG 1 -4.122 -2.075 0.214 0.00 0.00 +0.041 C BRANCH 16 19 ATOM 19 O LIG 1 -6.371 -2.372 -0.455 0.00 0.00 -0.389 OA ATOM 20 H LIG 1 -7.157 -1.975 -0.868 0.00 0.00 +0.210 HD ENDBRANCH 16 19 ENDBRANCH 15 16 ENDBRANCH 14 15 ENDBRANCH 10 14 ENDBRANCH 1 8 BRANCH 1 21 ATOM 21 C LIG 1 1.285 1.407 -2.506 0.00 0.00 +0.147 A ATOM 22 C LIG 1 1.636 1.875 -3.764 0.00 0.00 +0.099 A ATOM 23 CL LIG 1 0.580 2.796 -4.760 0.00 0.00 -0.078 Cl ATOM 24 C LIG 1 2.896 1.547 -4.197 0.00 0.00 +0.137 A ATOM 25 N LIG 1 3.766 0.815 -3.474 0.00 0.00 -0.221 NA ATOM 26 C LIG 1 3.369 0.389 -2.265 0.00 0.00 +0.220 A ATOM 27 N LIG 1 2.152 0.678 -1.773 0.00 0.00 -0.198 NA BRANCH 26 28 ATOM 28 N LIG 1 4.237 -0.407 -1.504 0.00 0.00 -0.299 N ATOM 29 C LIG 1 3.901 -0.441 -0.074 0.00 0.00 +0.120 C ATOM 30 C LIG 1 4.750 -1.483 0.652 0.00 0.00 +0.110 C ATOM 31 C LIG 1 6.241 -1.254 0.382 0.00 0.00 +0.015 C ATOM 32 C LIG 1 6.511 -1.251 -1.119 0.00 0.00 +0.020 C ATOM 33 C LIG 1 5.650 -0.215 -1.841 0.00 0.00 +0.108 C BRANCH 30 34 ATOM 34 C LIG 1 4.443 -1.428 2.133 0.00 0.00 +0.394 C ATOM 35 F LIG 1 3.135 -1.660 2.374 0.00 0.00 -0.170 F ATOM 36 F LIG 1 5.151 -2.359 2.811 0.00 0.00 -0.170 F ATOM 37 F LIG 1 4.747 -0.221 2.659 0.00 0.00 -0.170 F ENDBRANCH 30 34 ENDBRANCH 26 28 ENDBRANCH 1 21 TORSDOF 8