REMARK Name = BDB006241 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 2.021 -0.576 -0.766 0.00 0.00 -0.232 N ATOM 2 C LIG 1 1.209 0.464 -0.269 0.00 0.00 +0.054 A ATOM 3 C LIG 1 0.024 -0.170 0.057 0.00 0.00 +0.031 A ATOM 4 C LIG 1 -1.331 0.041 0.631 0.00 0.00 +0.146 C ATOM 5 N LIG 1 -1.933 -1.314 0.492 0.00 0.00 -0.254 N ATOM 6 C LIG 1 -1.074 -2.227 -0.167 0.00 0.00 +0.272 C ATOM 7 O LIG 1 -1.286 -3.380 -0.506 0.00 0.00 -0.268 OA ATOM 8 C LIG 1 0.140 -1.474 -0.397 0.00 0.00 +0.154 A ATOM 9 N LIG 1 1.293 -1.717 -1.001 0.00 0.00 -0.161 NA ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -3.114 -1.676 1.205 0.00 0.00 +0.042 A ATOM 11 C LIG 1 -3.239 -2.871 1.952 0.00 0.00 -0.029 A ATOM 12 C LIG 1 -2.122 -3.854 2.191 0.00 0.00 +0.045 C ATOM 13 C LIG 1 -4.470 -3.176 2.573 0.00 0.00 +0.006 A ATOM 14 C LIG 1 -5.548 -2.299 2.512 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -5.408 -1.105 1.825 0.00 0.00 +0.043 A ATOM 16 CL LIG 1 -6.728 -0.002 1.749 0.00 0.00 -0.083 Cl ATOM 17 C LIG 1 -4.209 -0.794 1.182 0.00 0.00 +0.043 A ENDBRANCH 5 10 BRANCH 4 18 ATOM 18 C LIG 1 -1.973 1.196 -0.124 0.00 0.00 -0.019 A ATOM 19 C LIG 1 -2.411 1.181 -1.472 0.00 0.00 -0.044 A ATOM 20 C LIG 1 -2.311 -0.021 -2.374 0.00 0.00 +0.044 C ATOM 21 C LIG 1 -2.981 2.347 -2.025 0.00 0.00 +0.023 A ATOM 22 C LIG 1 -3.127 3.508 -1.271 0.00 0.00 +0.041 A ATOM 23 CL LIG 1 -3.824 4.911 -1.979 0.00 0.00 -0.084 Cl ATOM 24 C LIG 1 -2.713 3.535 0.051 0.00 0.00 +0.020 A ATOM 25 C LIG 1 -2.144 2.393 0.616 0.00 0.00 +0.007 A ENDBRANCH 4 18 BRANCH 1 27 ATOM 26 C LIG 1 4.387 -0.148 -0.216 0.00 0.00 +0.163 A ATOM 27 C LIG 1 3.401 -0.628 -1.083 0.00 0.00 +0.111 A ATOM 28 C LIG 1 3.767 -1.282 -2.271 0.00 0.00 +0.070 A ATOM 29 C LIG 1 5.109 -1.351 -2.600 0.00 0.00 +0.142 A ATOM 30 N LIG 1 6.086 -0.832 -1.821 0.00 0.00 -0.241 NA ATOM 31 C LIG 1 5.704 -0.260 -0.652 0.00 0.00 +0.160 A BRANCH 26 33 ATOM 32 C LIG 1 5.032 0.579 1.958 0.00 0.00 +0.277 C ATOM 33 O LIG 1 4.005 0.324 1.004 0.00 0.00 -0.491 OA ENDBRANCH 26 33 BRANCH 29 34 ATOM 34 C LIG 1 5.539 -1.980 -3.819 0.00 0.00 +0.119 C ATOM 35 N LIG 1 5.856 -2.487 -4.815 0.00 0.00 -0.189 NA ENDBRANCH 29 34 ENDBRANCH 1 27 BRANCH 2 36 ATOM 36 C LIG 1 1.479 1.952 -0.251 0.00 0.00 +0.032 C ATOM 37 C LIG 1 2.548 2.465 -1.210 0.00 0.00 +0.014 C ATOM 38 C LIG 1 1.665 2.504 1.161 0.00 0.00 +0.014 C ENDBRANCH 2 36 TORSDOF 6