REMARK Name = BDB011595 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.235 -0.912 0.502 0.00 0.00 +0.150 A ATOM 2 N LIG 1 0.229 0.047 0.334 0.00 0.00 -0.321 N ATOM 3 C LIG 1 -0.946 -0.655 0.232 0.00 0.00 +0.087 A ATOM 4 C LIG 1 -2.340 -0.269 -0.114 0.00 0.00 +0.163 C ATOM 5 N LIG 1 -3.196 -1.107 0.778 0.00 0.00 -0.237 N ATOM 6 C LIG 1 -2.908 -2.496 0.854 0.00 0.00 +0.313 C ATOM 7 N LIG 1 -1.594 -2.869 0.672 0.00 0.00 -0.252 N ATOM 8 H LIG 1 -1.331 -3.823 0.866 0.00 0.00 +0.158 HD ATOM 9 O LIG 1 -3.734 -3.365 1.136 0.00 0.00 -0.252 OA ATOM 10 C LIG 1 -0.622 -1.936 0.535 0.00 0.00 +0.150 A ATOM 11 N LIG 1 0.703 -2.116 0.679 0.00 0.00 -0.212 NA ENDROOT BRANCH 5 12 ATOM 12 C LIG 1 -4.303 -0.550 1.467 0.00 0.00 +0.105 A ATOM 13 C LIG 1 -4.872 0.828 1.113 0.00 0.00 +0.270 A ATOM 14 O LIG 1 -4.470 1.520 0.183 0.00 0.00 -0.266 OA ATOM 15 N LIG 1 -5.913 1.295 1.885 0.00 0.00 -0.326 N ATOM 16 H LIG 1 -6.276 2.204 1.624 0.00 0.00 +0.168 HD ATOM 17 C LIG 1 -6.479 0.602 2.919 0.00 0.00 +0.106 A ATOM 18 C LIG 1 -6.012 -0.606 3.244 0.00 0.00 +0.059 A ATOM 19 CL LIG 1 -6.697 -1.503 4.542 0.00 0.00 -0.082 Cl ATOM 20 C LIG 1 -4.904 -1.171 2.509 0.00 0.00 +0.050 A ENDBRANCH 5 12 BRANCH 4 21 ATOM 21 C LIG 1 -2.668 -0.493 -1.608 0.00 0.00 -0.018 A ATOM 22 C LIG 1 -1.672 -0.444 -2.604 0.00 0.00 +0.045 A ATOM 23 C LIG 1 -1.988 -0.617 -3.952 0.00 0.00 +0.142 A ATOM 24 F LIG 1 -0.996 -0.559 -4.854 0.00 0.00 -0.204 F ATOM 25 C LIG 1 -3.299 -0.839 -4.353 0.00 0.00 +0.076 A ATOM 26 CL LIG 1 -3.692 -1.050 -6.014 0.00 0.00 -0.081 Cl ATOM 27 C LIG 1 -4.306 -0.887 -3.395 0.00 0.00 +0.023 A ATOM 28 C LIG 1 -3.992 -0.712 -2.041 0.00 0.00 +0.007 A ENDBRANCH 4 21 BRANCH 1 30 ATOM 29 C LIG 1 3.395 -0.015 -0.434 0.00 0.00 +0.230 A ATOM 30 C LIG 1 2.669 -0.657 0.547 0.00 0.00 +0.097 A ATOM 31 C LIG 1 3.433 -1.107 1.595 0.00 0.00 +0.131 A ATOM 32 N LIG 1 4.763 -0.900 1.707 0.00 0.00 -0.222 NA ATOM 33 C LIG 1 5.383 -0.236 0.717 0.00 0.00 +0.220 A ATOM 34 N LIG 1 4.723 0.215 -0.362 0.00 0.00 -0.179 NA BRANCH 33 35 ATOM 35 N LIG 1 6.751 0.019 0.826 0.00 0.00 -0.306 N ATOM 36 C LIG 1 7.450 -0.847 1.763 0.00 0.00 +0.132 C ATOM 37 C LIG 1 7.417 0.282 -0.440 0.00 0.00 +0.132 C ENDBRANCH 33 35 BRANCH 29 39 ATOM 38 C LIG 1 3.557 0.952 -2.570 0.00 0.00 +0.279 C ATOM 39 O LIG 1 2.709 0.427 -1.553 0.00 0.00 -0.479 OA ENDBRANCH 29 39 ENDBRANCH 1 30 BRANCH 2 40 ATOM 40 C LIG 1 0.399 1.498 0.426 0.00 0.00 +0.083 C ATOM 41 C LIG 1 -0.259 2.064 1.688 0.00 0.00 +0.030 C ATOM 42 C LIG 1 -0.045 2.254 -0.826 0.00 0.00 +0.030 C ENDBRANCH 2 40 TORSDOF 6