REMARK Name = BDB059531 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.301 -0.166 0.711 0.00 0.00 +0.129 A ATOM 2 N LIG 1 1.060 -1.045 1.386 0.00 0.00 -0.207 NA ATOM 3 C LIG 1 2.304 -1.276 0.936 0.00 0.00 +0.192 A ATOM 4 N LIG 1 2.842 -0.711 -0.146 0.00 0.00 -0.210 NA ATOM 5 C LIG 1 2.057 0.178 -0.765 0.00 0.00 +0.135 A ATOM 6 CL LIG 1 2.785 0.929 -2.126 0.00 0.00 -0.062 Cl ATOM 7 C LIG 1 0.780 0.502 -0.388 0.00 0.00 +0.084 A ENDROOT BRANCH 1 8 ATOM 8 N LIG 1 -0.973 0.063 1.235 0.00 0.00 -0.299 N ATOM 9 H LIG 1 -1.083 -0.482 2.086 0.00 0.00 +0.154 HD BRANCH 8 13 ATOM 10 C LIG 1 -3.918 0.436 -2.783 0.00 0.00 +0.044 C ATOM 11 C LIG 1 -3.688 0.576 -1.307 0.00 0.00 -0.049 A ATOM 12 C LIG 1 -2.447 0.231 -0.747 0.00 0.00 +0.026 A ATOM 13 C LIG 1 -2.202 0.371 0.625 0.00 0.00 +0.033 A ATOM 14 C LIG 1 -3.230 0.881 1.431 0.00 0.00 +0.023 A ATOM 15 C LIG 1 -4.463 1.243 0.884 0.00 0.00 +0.002 A ATOM 16 C LIG 1 -4.689 1.097 -0.482 0.00 0.00 +0.003 A ENDBRANCH 8 13 ENDBRANCH 1 8 BRANCH 3 17 ATOM 17 S LIG 1 3.261 -2.467 1.841 0.00 0.00 -0.075 S BRANCH 17 18 ATOM 18 C LIG 1 4.934 -1.994 1.313 0.00 0.00 +0.197 C BRANCH 18 19 ATOM 19 C LIG 1 5.296 -0.582 1.712 0.00 0.00 +0.315 C ATOM 20 O LIG 1 4.679 0.195 2.421 0.00 0.00 -0.250 OA BRANCH 19 21 ATOM 21 O LIG 1 6.492 -0.212 1.200 0.00 0.00 -0.480 OA ATOM 22 H LIG 1 6.607 0.708 1.518 0.00 0.00 +0.295 HD ENDBRANCH 19 21 ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 3 17 TORSDOF 6