REMARK Name = BDB005516 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.358 0.778 -0.448 0.00 0.00 +0.149 A ATOM 2 N LIG 1 0.466 -0.285 -0.622 0.00 0.00 -0.322 N ATOM 3 C LIG 1 -0.768 0.287 -0.661 0.00 0.00 +0.077 A ATOM 4 C LIG 1 -2.183 -0.108 -0.781 0.00 0.00 +0.162 C ATOM 5 N LIG 1 -2.822 1.247 -0.779 0.00 0.00 -0.235 N ATOM 6 C LIG 1 -1.863 2.304 -0.663 0.00 0.00 +0.273 C ATOM 7 O LIG 1 -2.022 3.513 -0.678 0.00 0.00 -0.268 OA ATOM 8 C LIG 1 -0.590 1.629 -0.588 0.00 0.00 +0.150 A ATOM 9 N LIG 1 0.720 1.947 -0.489 0.00 0.00 -0.222 NA ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -4.191 1.550 -0.818 0.00 0.00 +0.163 A ATOM 11 N LIG 1 -5.198 0.754 -1.335 0.00 0.00 -0.250 N ATOM 12 C LIG 1 -5.090 -0.438 -2.143 0.00 0.00 +0.174 C ATOM 13 N LIG 1 -6.442 1.261 -1.173 0.00 0.00 -0.172 NA ATOM 14 C LIG 1 -6.240 2.441 -0.578 0.00 0.00 +0.097 A ATOM 15 C LIG 1 -7.378 3.320 -0.229 0.00 0.00 +0.070 C ATOM 16 C LIG 1 -4.875 2.655 -0.355 0.00 0.00 +0.186 A ATOM 17 F LIG 1 -4.366 3.710 0.288 0.00 0.00 -0.200 F ENDBRANCH 5 10 BRANCH 4 18 ATOM 18 C LIG 1 -2.635 -1.004 0.358 0.00 0.00 -0.021 A ATOM 19 C LIG 1 -2.801 -0.511 1.665 0.00 0.00 +0.007 A ATOM 20 C LIG 1 -3.191 -1.359 2.705 0.00 0.00 +0.020 A ATOM 21 C LIG 1 -3.411 -2.709 2.453 0.00 0.00 +0.041 A ATOM 22 CL LIG 1 -3.887 -3.756 3.732 0.00 0.00 -0.084 Cl ATOM 23 C LIG 1 -3.244 -3.220 1.168 0.00 0.00 +0.020 A ATOM 24 C LIG 1 -2.854 -2.373 0.127 0.00 0.00 +0.007 A ENDBRANCH 4 18 BRANCH 1 26 ATOM 25 C LIG 1 3.428 0.270 0.872 0.00 0.00 +0.230 A ATOM 26 C LIG 1 2.797 0.671 -0.285 0.00 0.00 +0.097 A ATOM 27 C LIG 1 3.657 1.037 -1.291 0.00 0.00 +0.131 A ATOM 28 N LIG 1 5.002 0.944 -1.207 0.00 0.00 -0.222 NA ATOM 29 C LIG 1 5.530 0.503 -0.052 0.00 0.00 +0.220 A ATOM 30 N LIG 1 4.768 0.161 0.999 0.00 0.00 -0.179 NA BRANCH 29 31 ATOM 31 N LIG 1 6.916 0.364 0.047 0.00 0.00 -0.306 N ATOM 32 C LIG 1 7.422 0.362 1.410 0.00 0.00 +0.132 C ATOM 33 C LIG 1 7.667 1.145 -0.925 0.00 0.00 +0.132 C ENDBRANCH 29 31 BRANCH 25 35 ATOM 34 C LIG 1 3.369 -0.308 3.147 0.00 0.00 +0.279 C ATOM 35 O LIG 1 2.631 -0.053 1.957 0.00 0.00 -0.479 OA ENDBRANCH 25 35 ENDBRANCH 1 26 BRANCH 2 36 ATOM 36 C LIG 1 0.729 -1.707 -0.816 0.00 0.00 +0.083 C ATOM 37 C LIG 1 1.773 -2.009 -1.891 0.00 0.00 +0.030 C ATOM 38 C LIG 1 1.026 -2.448 0.485 0.00 0.00 +0.030 C ENDBRANCH 2 36 TORSDOF 6