REMARK Name = BDB011576 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.388 -0.449 -0.786 0.00 0.00 +0.147 A ATOM 2 N LIG 1 -1.293 0.395 -0.571 0.00 0.00 -0.321 N ATOM 3 C LIG 1 -0.171 -0.386 -0.724 0.00 0.00 +0.087 A ATOM 4 C LIG 1 1.269 -0.130 -0.489 0.00 0.00 +0.163 C ATOM 5 N LIG 1 2.075 -1.115 -1.282 0.00 0.00 -0.239 N ATOM 6 C LIG 1 1.555 -2.362 -1.678 0.00 0.00 +0.313 C ATOM 7 N LIG 1 0.205 -2.560 -1.556 0.00 0.00 -0.252 N ATOM 8 H LIG 1 -0.188 -3.416 -1.917 0.00 0.00 +0.158 HD ATOM 9 O LIG 1 2.209 -3.273 -2.189 0.00 0.00 -0.252 OA ATOM 10 C LIG 1 -0.638 -1.572 -1.185 0.00 0.00 +0.150 A ATOM 11 N LIG 1 -1.982 -1.636 -1.215 0.00 0.00 -0.212 NA ENDROOT BRANCH 5 12 ATOM 12 C LIG 1 3.496 -0.850 -1.404 0.00 0.00 +0.075 A ATOM 13 C LIG 1 3.994 0.440 -1.664 0.00 0.00 +0.163 A ATOM 14 F LIG 1 3.152 1.461 -1.891 0.00 0.00 -0.202 F ATOM 15 C LIG 1 5.368 0.688 -1.744 0.00 0.00 +0.078 A ATOM 16 CL LIG 1 5.950 2.280 -2.058 0.00 0.00 -0.081 Cl ATOM 17 C LIG 1 6.283 -0.346 -1.571 0.00 0.00 +0.023 A ATOM 18 C LIG 1 5.816 -1.631 -1.319 0.00 0.00 +0.003 A ATOM 19 C LIG 1 4.440 -1.878 -1.236 0.00 0.00 +0.026 A ENDBRANCH 5 12 BRANCH 4 20 ATOM 20 C LIG 1 1.652 -0.217 0.995 0.00 0.00 -0.021 A ATOM 21 C LIG 1 1.237 -1.287 1.810 0.00 0.00 +0.007 A ATOM 22 C LIG 1 1.622 -1.357 3.151 0.00 0.00 +0.020 A ATOM 23 C LIG 1 2.435 -0.365 3.692 0.00 0.00 +0.041 A ATOM 24 CL LIG 1 2.908 -0.453 5.344 0.00 0.00 -0.084 Cl ATOM 25 C LIG 1 2.870 0.695 2.903 0.00 0.00 +0.020 A ATOM 26 C LIG 1 2.485 0.766 1.561 0.00 0.00 +0.007 A ENDBRANCH 4 20 BRANCH 1 28 ATOM 27 C LIG 1 -4.314 0.369 0.613 0.00 0.00 +0.131 A ATOM 28 C LIG 1 -3.798 -0.092 -0.608 0.00 0.00 +0.059 A ATOM 29 C LIG 1 -4.679 -0.255 -1.687 0.00 0.00 +0.015 A ATOM 30 C LIG 1 -6.029 0.082 -1.562 0.00 0.00 +0.001 A ATOM 31 C LIG 1 -6.516 0.582 -0.355 0.00 0.00 +0.004 A ATOM 32 C LIG 1 -5.658 0.730 0.733 0.00 0.00 +0.046 A BRANCH 27 34 ATOM 33 C LIG 1 -3.453 -0.664 2.473 0.00 0.00 +0.277 C ATOM 34 O LIG 1 -3.507 0.544 1.710 0.00 0.00 -0.494 OA ENDBRANCH 27 34 ENDBRANCH 1 28 BRANCH 2 35 ATOM 35 C LIG 1 -1.373 1.843 -0.384 0.00 0.00 +0.083 C ATOM 36 C LIG 1 -0.869 2.601 -1.615 0.00 0.00 +0.030 C ATOM 37 C LIG 1 -0.709 2.341 0.895 0.00 0.00 +0.030 C ENDBRANCH 2 35 TORSDOF 5