REMARK Name = BDB016854 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.798 -0.557 -0.560 0.00 0.00 -0.252 N ATOM 2 C LIG 1 0.928 0.541 -0.001 0.00 0.00 +0.161 C ATOM 3 C LIG 1 -0.408 -0.058 -0.204 0.00 0.00 +0.077 A ATOM 4 C LIG 1 -0.346 -1.313 -0.719 0.00 0.00 +0.150 A ATOM 5 N LIG 1 -1.574 -1.845 -0.904 0.00 0.00 -0.223 NA ATOM 6 C LIG 1 -2.414 -0.906 -0.489 0.00 0.00 +0.139 A ATOM 7 N LIG 1 -1.728 0.251 -0.084 0.00 0.00 -0.323 N ATOM 8 C LIG 1 1.022 -1.696 -0.953 0.00 0.00 +0.272 C ATOM 9 O LIG 1 1.394 -2.760 -1.420 0.00 0.00 -0.268 OA ENDROOT BRANCH 1 18 ATOM 10 C LIG 1 5.817 2.372 -0.426 0.00 0.00 +0.047 C ATOM 11 C LIG 1 5.205 1.009 -0.624 0.00 0.00 -0.004 A ATOM 12 C LIG 1 5.997 -0.140 -0.934 0.00 0.00 +0.164 A ATOM 13 N LIG 1 5.350 -1.346 -1.124 0.00 0.00 -0.285 N ATOM 14 C LIG 1 6.351 -2.248 -1.416 0.00 0.00 +0.135 A ATOM 15 N LIG 1 7.514 -1.627 -1.399 0.00 0.00 -0.134 NA ATOM 16 C LIG 1 6.122 -3.682 -1.699 0.00 0.00 +0.088 C ATOM 17 C LIG 1 3.973 -1.508 -1.013 0.00 0.00 +0.118 A ATOM 18 C LIG 1 3.184 -0.458 -0.704 0.00 0.00 +0.055 A ATOM 19 N LIG 1 7.292 -0.304 -1.097 0.00 0.00 -0.129 NA ATOM 20 C LIG 1 3.864 0.836 -0.525 0.00 0.00 +0.032 A ENDBRANCH 1 18 BRANCH 2 21 ATOM 21 C LIG 1 1.230 0.837 1.462 0.00 0.00 -0.021 A ATOM 22 C LIG 1 1.244 -0.182 2.433 0.00 0.00 +0.007 A ATOM 23 C LIG 1 1.522 0.108 3.771 0.00 0.00 +0.020 A ATOM 24 C LIG 1 1.790 1.419 4.154 0.00 0.00 +0.041 A ATOM 25 CL LIG 1 2.129 1.778 5.801 0.00 0.00 -0.084 Cl ATOM 26 C LIG 1 1.784 2.443 3.210 0.00 0.00 +0.020 A ATOM 27 C LIG 1 1.504 2.154 1.872 0.00 0.00 +0.007 A ENDBRANCH 2 21 BRANCH 6 28 ATOM 28 C LIG 1 -3.841 -0.961 -0.478 0.00 0.00 +0.005 C ATOM 29 C LIG 1 -4.668 -0.844 -1.752 0.00 0.00 +0.122 C ATOM 30 N LIG 1 -6.069 -1.289 -1.622 0.00 0.00 -0.301 NA ATOM 31 C LIG 1 -6.839 -0.926 -2.807 0.00 0.00 +0.105 C ATOM 32 C LIG 1 -6.676 -0.753 -0.401 0.00 0.00 +0.088 C ATOM 33 C LIG 1 -5.934 -1.269 0.843 0.00 0.00 +0.043 C ATOM 34 C LIG 1 -4.439 -1.190 0.709 0.00 0.00 -0.017 C ENDBRANCH 6 28 BRANCH 7 35 ATOM 35 C LIG 1 -2.333 1.518 0.318 0.00 0.00 +0.083 C ATOM 36 C LIG 1 -2.350 1.695 1.835 0.00 0.00 +0.030 C ATOM 37 C LIG 1 -1.716 2.729 -0.384 0.00 0.00 +0.030 C ENDBRANCH 7 35 TORSDOF 4