REMARK Name = BDB029147 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.760 -1.908 0.943 0.00 0.00 -0.322 N ATOM 2 C LIG 1 -2.313 -0.866 1.635 0.00 0.00 +0.149 A ATOM 3 C LIG 1 -3.382 -0.388 0.914 0.00 0.00 +0.091 A ATOM 4 C LIG 1 -4.131 0.720 1.467 0.00 0.00 +0.264 A ATOM 5 N LIG 1 -3.688 1.116 2.741 0.00 0.00 -0.292 N ATOM 6 C LIG 1 -2.548 0.549 3.355 0.00 0.00 +0.219 A ATOM 7 C LIG 1 -4.413 2.215 3.366 0.00 0.00 +0.154 C ATOM 8 O LIG 1 -5.049 1.269 0.863 0.00 0.00 -0.267 OA ATOM 9 C LIG 1 -3.492 -1.174 -0.271 0.00 0.00 +0.014 A ATOM 10 N LIG 1 -1.845 -0.420 2.819 0.00 0.00 -0.207 NA ATOM 11 C LIG 1 -2.467 -2.105 -0.218 0.00 0.00 +0.097 A ENDROOT BRANCH 9 12 ATOM 12 C LIG 1 -4.438 -1.110 -1.375 0.00 0.00 -0.013 A ATOM 13 C LIG 1 -4.807 0.125 -1.916 0.00 0.00 +0.025 A ATOM 14 C LIG 1 -5.760 0.206 -2.942 0.00 0.00 +0.080 A ATOM 15 C LIG 1 -6.296 -0.971 -3.487 0.00 0.00 +0.147 A ATOM 16 C LIG 1 -5.916 -2.209 -2.960 0.00 0.00 +0.084 A ATOM 17 CL LIG 1 -6.559 -3.688 -3.577 0.00 0.00 -0.080 Cl ATOM 18 C LIG 1 -5.001 -2.278 -1.904 0.00 0.00 +0.032 A BRANCH 14 19 ATOM 19 C LIG 1 -6.207 1.527 -3.449 0.00 0.00 +0.245 C ATOM 20 O LIG 1 -6.732 1.623 -4.554 0.00 0.00 -0.270 OA ATOM 21 N LIG 1 -6.072 2.610 -2.626 0.00 0.00 -0.325 N ATOM 22 H LIG 1 -6.518 3.464 -2.938 0.00 0.00 +0.145 HD ATOM 23 H LIG 1 -5.941 2.505 -1.627 0.00 0.00 +0.145 HD ENDBRANCH 14 19 BRANCH 15 24 ATOM 24 O LIG 1 -7.197 -0.943 -4.523 0.00 0.00 -0.505 OA ATOM 25 H LIG 1 -7.258 -0.022 -4.863 0.00 0.00 +0.292 HD ENDBRANCH 15 24 ENDBRANCH 9 12 BRANCH 6 26 ATOM 26 C LIG 1 -2.127 1.098 4.734 0.00 0.00 +0.451 C ATOM 27 F LIG 1 -3.048 0.809 5.694 0.00 0.00 -0.163 F ATOM 28 F LIG 1 -1.987 2.452 4.730 0.00 0.00 -0.163 F ATOM 29 F LIG 1 -0.944 0.590 5.174 0.00 0.00 -0.163 F ENDBRANCH 6 26 BRANCH 1 30 ATOM 30 C LIG 1 -0.616 -2.694 1.375 0.00 0.00 +0.219 C BRANCH 30 33 ATOM 31 N LIG 1 0.967 -0.847 1.384 0.00 0.00 -0.283 N ATOM 32 H LIG 1 0.255 -0.426 1.983 0.00 0.00 +0.155 HD ATOM 33 C LIG 1 0.696 -2.111 0.887 0.00 0.00 +0.237 C ATOM 34 O LIG 1 1.425 -2.763 0.144 0.00 0.00 -0.274 OA BRANCH 31 40 ATOM 35 C LIG 1 4.276 0.401 0.133 0.00 0.00 +0.123 A ATOM 36 N LIG 1 4.288 1.649 0.650 0.00 0.00 -0.239 NA ATOM 37 C LIG 1 3.235 2.049 1.397 0.00 0.00 +0.134 A ATOM 38 C LIG 1 2.131 1.260 1.661 0.00 0.00 +0.080 A ATOM 39 CL LIG 1 0.841 1.899 2.609 0.00 0.00 -0.080 Cl ATOM 40 C LIG 1 2.096 -0.028 1.122 0.00 0.00 +0.057 A ATOM 41 C LIG 1 3.182 -0.443 0.345 0.00 0.00 +0.068 A BRANCH 35 46 ATOM 42 C LIG 1 7.524 0.057 -1.524 0.00 0.00 +0.170 C ATOM 43 C LIG 1 7.282 -1.334 -0.939 0.00 0.00 +0.213 C ATOM 44 F LIG 1 7.853 -1.426 0.298 0.00 0.00 -0.241 F ATOM 45 C LIG 1 5.759 -1.391 -0.774 0.00 0.00 +0.146 C ATOM 46 N LIG 1 5.344 0.013 -0.644 0.00 0.00 -0.310 N ATOM 47 C LIG 1 6.517 0.888 -0.717 0.00 0.00 +0.141 C BRANCH 42 49 ATOM 48 C LIG 1 9.160 1.716 -1.968 0.00 0.00 +0.194 C ATOM 49 O LIG 1 8.889 0.444 -1.396 0.00 0.00 -0.375 OA ENDBRANCH 42 49 ENDBRANCH 35 46 ENDBRANCH 31 40 ENDBRANCH 30 33 ENDBRANCH 1 30 TORSDOF 9