REMARK Name = BDB019623 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.249 -1.003 -1.318 0.00 0.00 +0.038 A ATOM 2 C LIG 1 -0.297 -2.169 -1.870 0.00 0.00 +0.021 A ATOM 3 C LIG 1 -1.524 -2.675 -1.416 0.00 0.00 -0.015 A ATOM 4 C LIG 1 -2.203 -1.984 -0.400 0.00 0.00 +0.013 A ATOM 5 C LIG 1 -1.672 -0.813 0.164 0.00 0.00 -0.029 A ATOM 6 C LIG 1 -0.446 -0.322 -0.311 0.00 0.00 +0.018 A ENDROOT BRANCH 3 7 ATOM 7 C LIG 1 -2.095 -3.891 -2.007 0.00 0.00 +0.003 A ATOM 8 C LIG 1 -2.042 -5.149 -1.380 0.00 0.00 +0.049 A ATOM 9 C LIG 1 -1.366 -5.337 -0.050 0.00 0.00 +0.066 C ATOM 10 N LIG 1 -2.585 -6.271 -1.922 0.00 0.00 -0.224 NA ATOM 11 C LIG 1 -3.185 -6.153 -3.123 0.00 0.00 +0.213 A ATOM 12 F LIG 1 -3.719 -7.258 -3.660 0.00 0.00 -0.184 F ATOM 13 C LIG 1 -3.280 -4.968 -3.824 0.00 0.00 +0.060 A ATOM 14 C LIG 1 -2.728 -3.824 -3.257 0.00 0.00 +0.014 A ENDBRANCH 3 7 BRANCH 1 17 ATOM 15 N LIG 1 2.299 0.281 -1.027 0.00 0.00 -0.306 N ATOM 16 H LIG 1 2.073 0.407 -0.047 0.00 0.00 +0.149 HD ATOM 17 C LIG 1 1.550 -0.515 -1.855 0.00 0.00 +0.244 C ATOM 18 O LIG 1 1.921 -0.847 -2.976 0.00 0.00 -0.270 OA BRANCH 15 19 ATOM 19 C LIG 1 3.614 0.747 -1.411 0.00 0.00 +0.160 C BRANCH 19 22 ATOM 20 C LIG 1 6.015 3.020 0.438 0.00 0.00 +0.123 A ATOM 21 C LIG 1 5.435 2.261 -0.576 0.00 0.00 +0.070 A ATOM 22 C LIG 1 4.245 1.587 -0.321 0.00 0.00 +0.062 A ATOM 23 N LIG 1 3.626 1.631 0.892 0.00 0.00 -0.258 NA ATOM 24 C LIG 1 4.214 2.375 1.853 0.00 0.00 +0.114 A ATOM 25 C LIG 1 5.393 3.081 1.679 0.00 0.00 +0.065 A BRANCH 20 27 ATOM 26 C LIG 1 7.808 4.443 1.086 0.00 0.00 +0.277 C ATOM 27 O LIG 1 7.180 3.646 0.089 0.00 0.00 -0.495 OA ENDBRANCH 20 27 ENDBRANCH 19 22 ENDBRANCH 15 19 ENDBRANCH 1 17 BRANCH 5 28 ATOM 28 C LIG 1 -2.429 -0.064 1.234 0.00 0.00 +0.138 C BRANCH 28 29 ATOM 29 N LIG 1 -3.053 1.102 0.656 0.00 0.00 -0.329 N ATOM 30 H LIG 1 -3.415 0.973 -0.285 0.00 0.00 +0.147 HD BRANCH 29 31 ATOM 31 C LIG 1 -3.801 1.990 1.368 0.00 0.00 +0.090 C ATOM 32 C LIG 1 -3.623 2.203 2.845 0.00 0.00 +0.073 C ATOM 33 C LIG 1 -4.299 3.545 2.985 0.00 0.00 +0.031 C ATOM 34 C LIG 1 -5.333 3.507 1.877 0.00 0.00 +0.143 C ATOM 35 N LIG 1 -4.735 2.693 0.800 0.00 0.00 -0.273 NA ENDBRANCH 29 31 ENDBRANCH 28 29 ENDBRANCH 5 28 TORSDOF 8