REMARK Name = BDB005407 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.262 -0.290 0.339 0.00 0.00 +0.146 A ATOM 2 N LIG 1 1.212 0.420 -0.252 0.00 0.00 -0.322 N ATOM 3 C LIG 1 0.129 0.173 0.531 0.00 0.00 +0.077 A ATOM 4 C LIG 1 -1.306 0.511 0.602 0.00 0.00 +0.161 C ATOM 5 N LIG 1 -1.676 -0.236 1.845 0.00 0.00 -0.250 N ATOM 6 C LIG 1 -0.565 -0.920 2.423 0.00 0.00 +0.272 C ATOM 7 O LIG 1 -0.511 -1.595 3.439 0.00 0.00 -0.268 OA ATOM 8 C LIG 1 0.541 -0.626 1.546 0.00 0.00 +0.150 A ATOM 9 N LIG 1 1.851 -0.936 1.431 0.00 0.00 -0.222 NA ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -2.984 -0.190 2.420 0.00 0.00 +0.074 A ATOM 11 C LIG 1 -3.909 0.820 2.103 0.00 0.00 +0.163 A ATOM 12 F LIG 1 -3.553 1.840 1.307 0.00 0.00 -0.202 F ATOM 13 C LIG 1 -5.196 0.830 2.651 0.00 0.00 +0.078 A ATOM 14 CL LIG 1 -6.308 2.082 2.244 0.00 0.00 -0.081 Cl ATOM 15 C LIG 1 -5.591 -0.165 3.539 0.00 0.00 +0.023 A ATOM 16 C LIG 1 -4.689 -1.167 3.881 0.00 0.00 +0.003 A ATOM 17 C LIG 1 -3.402 -1.176 3.329 0.00 0.00 +0.026 A ENDBRANCH 5 10 BRANCH 4 18 ATOM 18 C LIG 1 -2.091 0.121 -0.651 0.00 0.00 -0.018 A ATOM 19 C LIG 1 -2.268 -1.198 -1.135 0.00 0.00 -0.044 A ATOM 20 C LIG 1 -1.700 -2.420 -0.460 0.00 0.00 +0.044 C ATOM 21 C LIG 1 -3.007 -1.406 -2.320 0.00 0.00 +0.022 A ATOM 22 C LIG 1 -3.567 -0.339 -3.028 0.00 0.00 +0.052 A ATOM 23 C LIG 1 -3.392 0.958 -2.561 0.00 0.00 +0.019 A ATOM 24 C LIG 1 -2.662 1.182 -1.392 0.00 0.00 +0.007 A BRANCH 22 25 ATOM 25 C LIG 1 -4.312 -0.581 -4.229 0.00 0.00 +0.099 C ATOM 26 N LIG 1 -4.910 -0.776 -5.204 0.00 0.00 -0.191 NA ENDBRANCH 22 25 ENDBRANCH 4 18 BRANCH 1 28 ATOM 27 C LIG 1 4.604 0.582 0.225 0.00 0.00 +0.131 A ATOM 28 C LIG 1 3.635 -0.358 -0.155 0.00 0.00 +0.059 A ATOM 29 C LIG 1 4.018 -1.426 -0.977 0.00 0.00 +0.015 A ATOM 30 C LIG 1 5.328 -1.520 -1.456 0.00 0.00 +0.001 A ATOM 31 C LIG 1 6.269 -0.551 -1.109 0.00 0.00 +0.004 A ATOM 32 C LIG 1 5.908 0.503 -0.271 0.00 0.00 +0.046 A BRANCH 27 34 ATOM 33 C LIG 1 4.539 1.319 2.394 0.00 0.00 +0.277 C ATOM 34 O LIG 1 4.280 1.647 1.027 0.00 0.00 -0.494 OA ENDBRANCH 27 34 ENDBRANCH 1 28 BRANCH 2 35 ATOM 35 C LIG 1 1.200 1.222 -1.470 0.00 0.00 +0.083 C ATOM 36 C LIG 1 2.186 2.388 -1.469 0.00 0.00 +0.030 C ATOM 37 C LIG 1 1.326 0.369 -2.731 0.00 0.00 +0.030 C ENDBRANCH 2 35 TORSDOF 6