REMARK Name = BDB019196 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 6.184 -0.346 -0.246 0.00 0.00 +0.061 A ATOM 2 C LIG 1 5.349 0.344 0.668 0.00 0.00 +0.045 A ATOM 3 C LIG 1 3.996 -0.016 0.579 0.00 0.00 +0.094 A ATOM 4 C LIG 1 3.558 -1.016 -0.389 0.00 0.00 +0.023 A ATOM 5 C LIG 1 2.215 -1.134 -0.221 0.00 0.00 +0.049 A ATOM 6 C LIG 1 1.014 -1.838 -0.695 0.00 0.00 +0.076 C ATOM 7 C LIG 1 -0.100 -1.371 0.308 0.00 0.00 +0.089 C ATOM 8 N LIG 1 -1.290 -0.822 -0.377 0.00 0.00 -0.279 NA ATOM 9 C LIG 1 -1.608 0.466 0.317 0.00 0.00 +0.135 C ATOM 10 C LIG 1 -2.485 1.384 -0.503 0.00 0.00 +0.004 A ATOM 11 C LIG 1 -3.647 1.680 0.215 0.00 0.00 +0.040 A ATOM 12 C LIG 1 -4.634 2.506 -0.278 0.00 0.00 +0.043 A ATOM 13 C LIG 1 -4.431 3.048 -1.548 0.00 0.00 +0.043 A ATOM 14 C LIG 1 -3.271 2.758 -2.289 0.00 0.00 +0.020 A ATOM 15 CL LIG 1 -5.626 4.088 -2.223 0.00 0.00 -0.083 Cl ATOM 16 N LIG 1 -3.642 1.022 1.437 0.00 0.00 -0.283 N ATOM 17 H LIG 1 -4.376 1.062 2.129 0.00 0.00 +0.155 HD ATOM 18 C LIG 1 -2.285 1.915 -1.767 0.00 0.00 +0.009 A ATOM 19 C LIG 1 -0.219 1.045 0.660 0.00 0.00 +0.082 C ATOM 20 C LIG 1 -2.490 0.260 1.601 0.00 0.00 +0.243 C ATOM 21 O LIG 1 -2.236 -0.443 2.568 0.00 0.00 -0.273 OA ATOM 22 C LIG 1 0.523 -0.203 1.138 0.00 0.00 +0.135 C ATOM 23 N LIG 1 1.915 -0.252 0.759 0.00 0.00 -0.262 N ATOM 24 C LIG 1 4.341 -1.712 -1.297 0.00 0.00 +0.012 A ATOM 25 N LIG 1 2.932 0.426 1.285 0.00 0.00 -0.171 NA ATOM 26 C LIG 1 5.694 -1.327 -1.182 0.00 0.00 +0.016 A ENDROOT BRANCH 19 27 ATOM 27 C LIG 1 -0.193 2.254 1.582 0.00 0.00 -0.003 A ATOM 28 C LIG 1 -0.147 3.539 1.016 0.00 0.00 +0.145 A ATOM 29 F LIG 1 -0.116 3.663 -0.321 0.00 0.00 -0.204 F ATOM 30 C LIG 1 -0.139 4.687 1.810 0.00 0.00 +0.076 A ATOM 31 CL LIG 1 -0.096 6.251 1.092 0.00 0.00 -0.081 Cl ATOM 32 C LIG 1 -0.173 4.572 3.197 0.00 0.00 +0.023 A ATOM 33 C LIG 1 -0.218 3.307 3.781 0.00 0.00 +0.002 A ATOM 34 C LIG 1 -0.229 2.158 2.982 0.00 0.00 +0.007 A ENDBRANCH 19 27 BRANCH 1 36 ATOM 35 O LIG 1 8.151 0.795 0.555 0.00 0.00 -0.245 OA ATOM 36 C LIG 1 7.630 -0.006 -0.198 0.00 0.00 +0.337 C BRANCH 36 37 ATOM 37 O LIG 1 8.361 -0.688 -1.097 0.00 0.00 -0.477 OA ATOM 38 H LIG 1 9.274 -0.361 -0.948 0.00 0.00 +0.295 HD ENDBRANCH 36 37 ENDBRANCH 1 36 BRANCH 8 39 ATOM 39 C LIG 1 -2.421 -1.757 -0.476 0.00 0.00 +0.089 C BRANCH 39 40 ATOM 40 C LIG 1 -2.174 -2.864 -1.500 0.00 0.00 +0.003 C ATOM 41 C LIG 1 -3.442 -3.708 -1.819 0.00 0.00 +0.005 C ATOM 42 C LIG 1 -2.516 -4.929 -1.957 0.00 0.00 +0.001 C ATOM 43 C LIG 1 -1.533 -4.199 -1.021 0.00 0.00 +0.005 C ENDBRANCH 39 40 ENDBRANCH 8 39 TORSDOF 5