REMARK Name = BDB030095 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.442 -0.334 2.816 0.00 0.00 -0.108 NA ATOM 2 H LIG 1 0.469 -1.362 2.787 0.00 0.00 +0.172 HD ENDROOT BRANCH 1 4 ATOM 3 C LIG 1 2.927 0.210 3.064 0.00 0.00 +0.262 C ATOM 4 N LIG 1 1.634 0.266 3.557 0.00 0.00 -0.228 N ATOM 5 H LIG 1 1.439 1.131 4.056 0.00 0.00 +0.171 HD ATOM 6 O LIG 1 3.755 1.048 3.417 0.00 0.00 -0.269 OA BRANCH 3 9 ATOM 7 C LIG 1 4.702 -1.434 0.172 0.00 0.00 +0.004 A ATOM 8 C LIG 1 4.255 -0.485 1.103 0.00 0.00 +0.026 A ATOM 9 C LIG 1 3.339 -0.839 2.107 0.00 0.00 +0.075 A ATOM 10 C LIG 1 2.893 -2.154 2.199 0.00 0.00 +0.154 A ATOM 11 F LIG 1 2.029 -2.514 3.163 0.00 0.00 -0.203 F ATOM 12 C LIG 1 3.332 -3.105 1.281 0.00 0.00 +0.077 A ATOM 13 CL LIG 1 2.768 -4.731 1.379 0.00 0.00 -0.081 Cl ATOM 14 C LIG 1 4.229 -2.751 0.273 0.00 0.00 +0.033 A BRANCH 7 18 ATOM 15 C LIG 1 7.755 0.970 -2.917 0.00 0.00 +0.150 C ATOM 16 N LIG 1 6.983 -0.044 -2.245 0.00 0.00 -0.339 N ATOM 17 C LIG 1 6.162 0.149 -1.169 0.00 0.00 +0.115 A ATOM 18 C LIG 1 5.639 -1.096 -0.888 0.00 0.00 +0.089 A ATOM 19 N LIG 1 6.136 -2.028 -1.773 0.00 0.00 -0.236 NA ATOM 20 C LIG 1 6.936 -1.365 -2.576 0.00 0.00 +0.199 A ENDBRANCH 7 18 ENDBRANCH 3 9 ENDBRANCH 1 4 BRANCH 1 21 ATOM 21 S LIG 1 0.107 0.293 1.257 0.00 0.00 +0.075 S ATOM 22 O LIG 1 0.722 1.597 1.147 0.00 0.00 -0.152 OA ATOM 23 O LIG 1 0.402 -0.771 0.324 0.00 0.00 -0.152 OA BRANCH 21 24 ATOM 24 C LIG 1 -1.631 0.512 1.341 0.00 0.00 +0.125 A ATOM 25 C LIG 1 -2.469 -0.450 0.807 0.00 0.00 +0.143 A ATOM 26 N LIG 1 -3.819 -0.345 0.818 0.00 0.00 -0.219 NA ATOM 27 C LIG 1 -4.341 0.780 1.356 0.00 0.00 +0.215 A ATOM 28 C LIG 1 -3.571 1.796 1.906 0.00 0.00 +0.069 A ATOM 29 C LIG 1 -2.185 1.664 1.893 0.00 0.00 +0.035 A BRANCH 27 30 ATOM 30 O LIG 1 -5.707 0.958 1.410 0.00 0.00 -0.472 OA BRANCH 30 31 ATOM 31 C LIG 1 -6.461 0.040 0.617 0.00 0.00 +0.266 C BRANCH 31 32 ATOM 32 C LIG 1 -6.594 0.526 -0.807 0.00 0.00 -0.010 A ATOM 33 C LIG 1 -7.326 1.686 -1.097 0.00 0.00 +0.007 A ATOM 34 C LIG 1 -7.455 2.131 -2.414 0.00 0.00 +0.000 A ATOM 35 C LIG 1 -6.850 1.425 -3.452 0.00 0.00 +0.000 A ATOM 36 C LIG 1 -6.114 0.276 -3.173 0.00 0.00 +0.000 A ATOM 37 C LIG 1 -5.984 -0.171 -1.857 0.00 0.00 +0.007 A ENDBRANCH 31 32 ENDBRANCH 30 31 ENDBRANCH 27 30 ENDBRANCH 21 24 ENDBRANCH 1 21 TORSDOF 8