REMARK Name = BDB043530 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.198 0.449 0.533 0.00 0.00 -0.289 N ATOM 2 C LIG 1 -1.209 -0.619 0.244 0.00 0.00 +0.114 C ATOM 3 C LIG 1 -1.698 -0.556 -1.242 0.00 0.00 +0.045 C ATOM 4 C LIG 1 -1.914 0.865 -1.785 0.00 0.00 +0.026 C ATOM 5 C LIG 1 -1.705 2.012 -0.784 0.00 0.00 +0.052 C ATOM 6 C LIG 1 -2.918 2.188 0.146 0.00 0.00 +0.021 C ATOM 7 C LIG 1 -0.437 1.747 0.043 0.00 0.00 +0.223 C ATOM 8 O LIG 1 0.303 2.694 0.334 0.00 0.00 -0.275 OA ENDROOT BRANCH 2 9 ATOM 9 C LIG 1 -0.849 -2.075 0.557 0.00 0.00 -0.026 A ATOM 10 C LIG 1 0.151 -2.772 -0.138 0.00 0.00 +0.007 A ATOM 11 C LIG 1 0.421 -4.115 0.139 0.00 0.00 +0.020 A ATOM 12 C LIG 1 -0.323 -4.788 1.103 0.00 0.00 +0.041 A ATOM 13 CL LIG 1 0.007 -6.442 1.441 0.00 0.00 -0.084 Cl ATOM 14 C LIG 1 -1.339 -4.130 1.787 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -1.605 -2.786 1.512 0.00 0.00 +0.007 A ENDBRANCH 2 9 BRANCH 3 16 ATOM 16 C LIG 1 -2.917 -1.431 -1.537 0.00 0.00 -0.041 A ATOM 17 C LIG 1 -4.144 -1.249 -0.880 0.00 0.00 +0.024 A ATOM 18 C LIG 1 -5.230 -2.078 -1.168 0.00 0.00 +0.041 A ATOM 19 CL LIG 1 -6.721 -1.842 -0.342 0.00 0.00 -0.084 Cl ATOM 20 C LIG 1 -5.117 -3.093 -2.113 0.00 0.00 +0.020 A ATOM 21 C LIG 1 -3.907 -3.282 -2.777 0.00 0.00 +0.002 A ATOM 22 C LIG 1 -2.817 -2.457 -2.493 0.00 0.00 +0.004 A ENDBRANCH 3 16 BRANCH 1 23 ATOM 23 C LIG 1 0.843 0.387 1.621 0.00 0.00 +0.097 C BRANCH 23 25 ATOM 24 C LIG 1 1.593 -0.519 3.913 0.00 0.00 +0.006 C ATOM 25 C LIG 1 0.771 -0.760 2.649 0.00 0.00 +0.021 C ENDBRANCH 23 25 BRANCH 23 26 ATOM 26 C LIG 1 2.280 0.710 1.140 0.00 0.00 +0.189 C BRANCH 26 27 ATOM 27 S LIG 1 2.961 -0.417 -0.052 0.00 0.00 -0.024 S ATOM 28 O LIG 1 2.170 -0.317 -1.266 0.00 0.00 -0.174 OA ATOM 29 O LIG 1 3.133 -1.701 0.602 0.00 0.00 -0.174 OA BRANCH 27 30 ATOM 30 C LIG 1 4.636 0.219 -0.444 0.00 0.00 +0.080 C ATOM 31 C LIG 1 5.275 -0.739 -1.466 0.00 0.00 +0.035 C ATOM 32 C LIG 1 4.549 1.621 -1.062 0.00 0.00 +0.035 C ATOM 33 C LIG 1 5.507 0.257 0.818 0.00 0.00 +0.035 C ENDBRANCH 27 30 ENDBRANCH 26 27 ENDBRANCH 23 26 ENDBRANCH 1 23 BRANCH 5 34 ATOM 34 C LIG 1 -1.519 3.308 -1.639 0.00 0.00 +0.093 C BRANCH 34 35 ATOM 35 C LIG 1 -1.674 4.608 -0.900 0.00 0.00 +0.153 A ATOM 36 N LIG 1 -0.760 5.029 -0.038 0.00 0.00 -0.275 N ATOM 37 H LIG 1 0.019 4.489 0.320 0.00 0.00 +0.173 HD ATOM 38 C LIG 1 -1.228 6.162 0.503 0.00 0.00 +0.440 A ATOM 39 O LIG 1 -0.715 6.792 1.413 0.00 0.00 -0.221 OA ATOM 40 O LIG 1 -2.409 6.480 -0.122 0.00 0.00 -0.296 OA ATOM 41 N LIG 1 -2.679 5.407 -1.031 0.00 0.00 -0.059 NA ENDBRANCH 34 35 ENDBRANCH 5 34 TORSDOF 9