REMARK Name = BDB005862 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.456 1.912 1.407 0.00 0.00 +0.153 A ATOM 2 N LIG 1 0.148 0.566 1.236 0.00 0.00 -0.323 N ATOM 3 C LIG 1 1.337 -0.156 1.296 0.00 0.00 +0.095 A ATOM 4 C LIG 1 2.318 0.828 1.402 0.00 0.00 +0.094 A ATOM 5 C LIG 1 3.671 0.498 1.432 0.00 0.00 +0.061 A ATOM 6 C LIG 1 3.951 -0.849 1.353 0.00 0.00 +0.112 A ATOM 7 N LIG 1 3.020 -1.831 1.269 0.00 0.00 -0.241 NA ATOM 8 C LIG 1 1.697 -1.513 1.257 0.00 0.00 +0.099 A ATOM 9 N LIG 1 1.766 2.072 1.478 0.00 0.00 -0.228 NA ENDROOT BRANCH 6 10 ATOM 10 C LIG 1 5.348 -1.311 1.365 0.00 0.00 +0.201 A ATOM 11 N LIG 1 5.604 -2.625 1.308 0.00 0.00 -0.270 N ATOM 12 H LIG 1 4.930 -3.370 1.259 0.00 0.00 +0.174 HD ATOM 13 C LIG 1 6.935 -2.762 1.334 0.00 0.00 +0.440 A ATOM 14 O LIG 1 7.551 -3.815 1.299 0.00 0.00 -0.221 OA ATOM 15 O LIG 1 7.498 -1.510 1.407 0.00 0.00 -0.295 OA ATOM 16 N LIG 1 6.409 -0.577 1.425 0.00 0.00 -0.053 NA ENDBRANCH 6 10 BRANCH 8 17 ATOM 17 C LIG 1 0.794 -2.648 1.228 0.00 0.00 +0.022 A ATOM 18 C LIG 1 0.604 -3.405 0.064 0.00 0.00 +0.033 A ATOM 19 C LIG 1 -0.271 -4.487 0.077 0.00 0.00 +0.060 A ATOM 20 CL LIG 1 -0.541 -5.404 -1.347 0.00 0.00 -0.082 Cl ATOM 21 C LIG 1 -0.926 -4.794 1.259 0.00 0.00 +0.130 A ATOM 22 N LIG 1 -0.758 -4.102 2.411 0.00 0.00 -0.261 NA ATOM 23 C LIG 1 0.108 -3.061 2.371 0.00 0.00 +0.120 A ENDBRANCH 8 17 BRANCH 1 25 ATOM 24 C LIG 1 -0.141 4.018 2.622 0.00 0.00 +0.061 C ATOM 25 C LIG 1 -0.550 3.060 1.493 0.00 0.00 +0.193 C ATOM 26 F LIG 1 -1.764 2.554 1.881 0.00 0.00 -0.229 F BRANCH 25 27 ATOM 27 C LIG 1 -0.648 3.845 0.191 0.00 0.00 +0.034 A ATOM 28 C LIG 1 -1.891 4.236 -0.308 0.00 0.00 +0.148 A ATOM 29 F LIG 1 -3.025 3.923 0.332 0.00 0.00 -0.203 F ATOM 30 C LIG 1 -1.959 4.958 -1.489 0.00 0.00 +0.149 A ATOM 31 N LIG 1 -0.875 5.328 -2.208 0.00 0.00 -0.260 NA ATOM 32 C LIG 1 0.326 4.965 -1.711 0.00 0.00 +0.111 A ATOM 33 C LIG 1 0.488 4.242 -0.536 0.00 0.00 +0.029 A ENDBRANCH 25 27 ENDBRANCH 1 25 BRANCH 2 34 ATOM 34 C LIG 1 -1.184 0.023 1.020 0.00 0.00 +0.127 C BRANCH 34 35 ATOM 35 C LIG 1 -1.808 0.332 -0.357 0.00 0.00 +0.009 C ATOM 36 C LIG 1 -3.211 -0.301 -0.470 0.00 0.00 +0.005 C ATOM 37 C LIG 1 -3.180 -1.656 -1.171 0.00 0.00 +0.003 C ATOM 38 C LIG 1 -2.627 -1.557 -2.605 0.00 0.00 -0.014 C ATOM 39 C LIG 1 -3.755 -1.499 -3.636 0.00 0.00 +0.007 C ATOM 40 C LIG 1 -1.679 -0.360 -2.791 0.00 0.00 +0.003 C ATOM 41 C LIG 1 -0.887 -0.082 -1.520 0.00 0.00 +0.005 C ENDBRANCH 34 35 ENDBRANCH 2 34 TORSDOF 6