REMARK Name = BDB019218 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -3.102 1.429 1.420 0.00 0.00 -0.280 NA ATOM 2 C LIG 1 -3.545 0.881 0.116 0.00 0.00 +0.135 C ATOM 3 C LIG 1 -4.499 -0.293 0.131 0.00 0.00 +0.004 A ATOM 4 C LIG 1 -5.700 0.074 -0.485 0.00 0.00 +0.040 A ATOM 5 C LIG 1 -6.757 -0.798 -0.640 0.00 0.00 +0.043 A ATOM 6 C LIG 1 -6.584 -2.095 -0.157 0.00 0.00 +0.043 A ATOM 7 C LIG 1 -5.383 -2.491 0.456 0.00 0.00 +0.020 A ATOM 8 CL LIG 1 -7.866 -3.234 -0.317 0.00 0.00 -0.083 Cl ATOM 9 N LIG 1 -5.652 1.399 -0.889 0.00 0.00 -0.283 N ATOM 10 H LIG 1 -6.395 1.906 -1.346 0.00 0.00 +0.155 HD ATOM 11 C LIG 1 -4.326 -1.586 0.602 0.00 0.00 +0.009 A ATOM 12 C LIG 1 -4.429 1.983 -0.577 0.00 0.00 +0.243 C ATOM 13 O LIG 1 -4.122 3.143 -0.813 0.00 0.00 -0.273 OA ATOM 14 C LIG 1 -2.251 0.593 -0.696 0.00 0.00 +0.082 C ATOM 15 C LIG 1 -1.243 1.574 -0.093 0.00 0.00 +0.135 C ATOM 16 N LIG 1 0.099 1.041 0.016 0.00 0.00 -0.262 N ATOM 17 C LIG 1 0.401 0.501 1.224 0.00 0.00 +0.049 A ATOM 18 C LIG 1 1.686 0.078 1.097 0.00 0.00 +0.023 A ATOM 19 C LIG 1 2.087 0.418 -0.266 0.00 0.00 +0.094 A ATOM 20 C LIG 1 3.373 0.105 -0.729 0.00 0.00 +0.043 A ATOM 21 C LIG 1 4.184 -0.529 0.244 0.00 0.00 +0.039 A ATOM 22 C LIG 1 3.733 -0.857 1.573 0.00 0.00 +0.014 A ATOM 23 C LIG 1 2.445 -0.558 2.067 0.00 0.00 +0.012 A ATOM 24 C LIG 1 -0.752 0.585 2.136 0.00 0.00 +0.076 C ATOM 25 N LIG 1 1.062 1.030 -0.901 0.00 0.00 -0.171 NA ATOM 26 C LIG 1 -1.658 1.635 1.399 0.00 0.00 +0.089 C ENDROOT BRANCH 14 27 ATOM 27 C LIG 1 -2.368 0.576 -2.211 0.00 0.00 -0.003 A ATOM 28 C LIG 1 -2.626 -0.642 -2.862 0.00 0.00 +0.145 A ATOM 29 F LIG 1 -2.751 -1.760 -2.128 0.00 0.00 -0.204 F ATOM 30 C LIG 1 -2.756 -0.714 -4.250 0.00 0.00 +0.076 A ATOM 31 CL LIG 1 -3.084 -2.217 -5.023 0.00 0.00 -0.081 Cl ATOM 32 C LIG 1 -2.628 0.438 -5.020 0.00 0.00 +0.023 A ATOM 33 C LIG 1 -2.373 1.657 -4.395 0.00 0.00 +0.002 A ATOM 34 C LIG 1 -2.245 1.726 -3.003 0.00 0.00 +0.007 A ENDBRANCH 14 27 BRANCH 21 35 ATOM 35 C LIG 1 5.566 -0.885 -0.175 0.00 0.00 +0.245 C ATOM 36 N LIG 1 6.549 -0.731 0.784 0.00 0.00 -0.302 N ATOM 37 H LIG 1 6.298 -0.266 1.648 0.00 0.00 +0.150 HD ATOM 38 O LIG 1 5.790 -1.261 -1.319 0.00 0.00 -0.270 OA BRANCH 36 39 ATOM 39 C LIG 1 7.985 -1.010 0.497 0.00 0.00 +0.078 C ATOM 40 C LIG 1 8.299 -2.418 -0.052 0.00 0.00 +0.187 C ATOM 41 O LIG 1 9.257 -2.661 1.012 0.00 0.00 -0.375 OA ATOM 42 C LIG 1 8.784 -1.493 1.724 0.00 0.00 +0.187 C ATOM 43 C LIG 1 8.617 0.157 -0.245 0.00 0.00 +0.036 C ENDBRANCH 36 39 ENDBRANCH 21 35 BRANCH 1 45 ATOM 44 C LIG 1 -5.128 1.569 2.848 0.00 0.00 +0.020 C ATOM 45 C LIG 1 -3.703 1.057 2.684 0.00 0.00 +0.083 C ENDBRANCH 1 45 TORSDOF 4