REMARK Name = BDB041247 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.764 -0.884 0.609 0.00 0.00 -0.325 N ATOM 2 H LIG 1 -0.563 -1.169 1.568 0.00 0.00 +0.148 HD ENDROOT BRANCH 1 4 ATOM 3 C LIG 1 -2.994 -1.671 1.090 0.00 0.00 +0.178 A ATOM 4 C LIG 1 -2.163 -0.721 0.493 0.00 0.00 +0.165 A ATOM 5 N LIG 1 -2.656 0.283 -0.262 0.00 0.00 -0.207 NA ATOM 6 C LIG 1 -3.983 0.336 -0.431 0.00 0.00 +0.181 A ATOM 7 N LIG 1 -4.867 -0.519 0.102 0.00 0.00 -0.231 NA ATOM 8 C LIG 1 -4.345 -1.503 0.866 0.00 0.00 +0.162 A BRANCH 6 9 ATOM 9 C LIG 1 -4.495 1.388 -1.296 0.00 0.00 +0.124 A ATOM 10 N LIG 1 -5.758 1.953 -1.223 0.00 0.00 -0.257 N ATOM 11 N LIG 1 -5.998 2.866 -2.200 0.00 0.00 -0.177 NA ATOM 12 C LIG 1 -4.850 2.927 -2.870 0.00 0.00 +0.155 A ATOM 13 C LIG 1 -3.887 2.045 -2.355 0.00 0.00 +0.089 A ATOM 14 CL LIG 1 -2.326 1.863 -3.003 0.00 0.00 -0.080 Cl BRANCH 10 15 ATOM 15 C LIG 1 -6.815 1.712 -0.237 0.00 0.00 +0.102 C ATOM 16 C LIG 1 -7.502 3.009 0.213 0.00 0.00 +0.032 C ATOM 17 C LIG 1 -7.842 0.716 -0.778 0.00 0.00 +0.032 C ENDBRANCH 10 15 ENDBRANCH 6 9 BRANCH 3 19 ATOM 18 C LIG 1 -3.173 -3.837 2.018 0.00 0.00 +0.277 C ATOM 19 O LIG 1 -2.421 -2.638 1.871 0.00 0.00 -0.490 OA ENDBRANCH 3 19 ENDBRANCH 1 4 BRANCH 1 20 ATOM 20 C LIG 1 0.029 0.251 0.148 0.00 0.00 +0.112 C BRANCH 20 21 ATOM 21 C LIG 1 1.535 -0.072 0.149 0.00 0.00 +0.010 C ATOM 22 C LIG 1 2.317 1.155 -0.365 0.00 0.00 +0.169 C ATOM 23 O LIG 1 3.735 0.936 -0.359 0.00 0.00 -0.365 OA ATOM 24 C LIG 1 4.100 -0.399 0.054 0.00 0.00 +0.127 C ATOM 25 C LIG 1 3.602 -0.613 1.495 0.00 0.00 +0.043 C ATOM 26 C LIG 1 3.404 -1.395 -0.899 0.00 0.00 +0.043 C ATOM 27 C LIG 1 2.082 -0.408 1.557 0.00 0.00 +0.014 C ATOM 28 C LIG 1 1.881 -1.252 -0.790 0.00 0.00 +0.014 C BRANCH 24 29 ATOM 29 C LIG 1 5.604 -0.531 -0.024 0.00 0.00 +0.142 A ATOM 30 N LIG 1 6.513 0.474 0.234 0.00 0.00 -0.334 N ATOM 31 C LIG 1 6.233 1.843 0.605 0.00 0.00 +0.150 C ATOM 32 C LIG 1 7.772 -0.037 0.072 0.00 0.00 +0.119 A ATOM 33 C LIG 1 7.606 -1.364 -0.278 0.00 0.00 +0.162 A ATOM 34 N LIG 1 6.250 -1.650 -0.321 0.00 0.00 -0.225 NA BRANCH 33 35 ATOM 35 C LIG 1 8.655 -2.392 -0.591 0.00 0.00 +0.436 C ATOM 36 F LIG 1 8.651 -2.752 -1.905 0.00 0.00 -0.164 F ATOM 37 F LIG 1 9.910 -1.932 -0.326 0.00 0.00 -0.164 F ATOM 38 F LIG 1 8.506 -3.530 0.138 0.00 0.00 -0.164 F ENDBRANCH 33 35 ENDBRANCH 24 29 ENDBRANCH 20 21 ENDBRANCH 1 20 TORSDOF 8