REMARK Name = BDB049447 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -4.739 -0.531 -0.773 0.00 0.00 +0.088 C ATOM 2 N LIG 1 -3.676 0.414 -1.184 0.00 0.00 -0.309 N ATOM 3 C LIG 1 -3.417 1.598 -0.509 0.00 0.00 +0.127 A ATOM 4 N LIG 1 -4.318 2.072 0.320 0.00 0.00 -0.211 NA ATOM 5 C LIG 1 -3.983 3.148 1.098 0.00 0.00 +0.178 A ATOM 6 N LIG 1 -2.696 3.688 1.099 0.00 0.00 -0.199 N ATOM 7 N LIG 1 -2.552 4.681 2.028 0.00 0.00 -0.170 NA ATOM 8 C LIG 1 -3.771 4.797 2.560 0.00 0.00 +0.157 A ATOM 9 C LIG 1 -1.715 3.203 0.217 0.00 0.00 +0.130 A ATOM 10 N LIG 1 -0.410 3.700 0.331 0.00 0.00 -0.299 N ATOM 11 H LIG 1 -0.344 4.410 1.068 0.00 0.00 +0.154 HD ATOM 12 C LIG 1 0.730 2.853 0.316 0.00 0.00 +0.036 A ATOM 13 C LIG 1 0.645 1.481 0.576 0.00 0.00 +0.070 A ATOM 14 C LIG 1 1.722 0.600 0.377 0.00 0.00 +0.144 A ATOM 15 O LIG 1 1.551 -0.758 0.524 0.00 0.00 -0.486 OA ATOM 16 C LIG 1 0.210 -1.258 0.449 0.00 0.00 +0.256 C ATOM 17 C LIG 1 0.248 -2.733 0.180 0.00 0.00 +0.011 C ATOM 18 C LIG 1 -0.379 -3.379 -0.821 0.00 0.00 -0.000 C ATOM 19 C LIG 1 -1.179 -2.762 -1.928 0.00 0.00 +0.187 C ATOM 20 O LIG 1 -2.468 -2.424 -1.421 0.00 0.00 -0.371 OA ATOM 21 C LIG 1 -3.248 -1.637 -2.331 0.00 0.00 +0.138 C ATOM 22 C LIG 1 2.993 1.127 0.049 0.00 0.00 +0.082 A ATOM 23 N LIG 1 4.185 0.339 -0.182 0.00 0.00 -0.268 N ATOM 24 C LIG 1 5.449 0.929 -0.278 0.00 0.00 +0.220 C ATOM 25 C LIG 1 5.542 2.374 0.130 0.00 0.00 +0.101 C ATOM 26 C LIG 1 4.413 3.151 -0.496 0.00 0.00 +0.046 C ATOM 27 O LIG 1 6.469 0.319 -0.600 0.00 0.00 -0.275 OA ATOM 28 C LIG 1 3.101 2.533 -0.100 0.00 0.00 -0.020 A ATOM 29 C LIG 1 1.978 3.376 0.011 0.00 0.00 +0.029 A ATOM 30 C LIG 1 -4.689 3.880 2.026 0.00 0.00 +0.105 A ATOM 31 CL LIG 1 -6.311 3.716 2.487 0.00 0.00 -0.078 Cl ATOM 32 C LIG 1 -2.085 2.269 -0.678 0.00 0.00 +0.087 A ATOM 33 C LIG 1 -2.878 -0.148 -2.276 0.00 0.00 +0.138 C ATOM 34 C LIG 1 -4.697 -1.621 -1.863 0.00 0.00 +0.056 C ENDROOT BRANCH 1 35 ATOM 35 C LIG 1 -4.481 -1.079 0.637 0.00 0.00 +0.143 C BRANCH 35 37 ATOM 36 O LIG 1 -5.322 -2.980 1.883 0.00 0.00 -0.251 OA ATOM 37 C LIG 1 -5.515 -2.065 1.097 0.00 0.00 +0.306 C BRANCH 37 38 ATOM 38 O LIG 1 -6.754 -1.836 0.629 0.00 0.00 -0.481 OA ATOM 39 H LIG 1 -7.304 -2.511 1.080 0.00 0.00 +0.295 HD ENDBRANCH 37 38 ENDBRANCH 35 37 ENDBRANCH 1 35 BRANCH 23 40 ATOM 40 C LIG 1 4.115 -1.102 -0.429 0.00 0.00 +0.117 C BRANCH 40 41 ATOM 41 C LIG 1 4.270 -1.833 0.908 0.00 0.00 +0.018 C ATOM 42 C LIG 1 3.979 -3.353 0.829 0.00 0.00 +0.080 C ATOM 43 C LIG 1 5.498 -3.599 0.712 0.00 0.00 +0.250 C ATOM 44 F LIG 1 5.960 -3.722 -0.553 0.00 0.00 -0.206 F ATOM 45 F LIG 1 5.973 -4.656 1.406 0.00 0.00 -0.206 F ATOM 46 C LIG 1 5.702 -2.217 1.369 0.00 0.00 +0.080 C ENDBRANCH 40 41 ENDBRANCH 23 40 TORSDOF 5