REMARK Name = BDB040678 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.699 -2.892 1.442 0.00 0.00 -0.215 N ATOM 2 C LIG 1 -0.395 -2.627 1.753 0.00 0.00 +0.252 C ATOM 3 O LIG 1 0.011 -1.903 2.653 0.00 0.00 -0.272 OA ATOM 4 C LIG 1 0.495 -3.386 0.763 0.00 0.00 +0.141 C ATOM 5 C LIG 1 1.268 -2.475 -0.148 0.00 0.00 -0.009 A ATOM 6 C LIG 1 2.594 -2.381 0.295 0.00 0.00 -0.008 A ATOM 7 C LIG 1 3.516 -1.576 -0.355 0.00 0.00 +0.015 A ATOM 8 C LIG 1 3.104 -0.856 -1.485 0.00 0.00 -0.015 A ATOM 9 C LIG 1 1.769 -0.961 -1.930 0.00 0.00 +0.009 A ATOM 10 C LIG 1 2.800 -3.210 1.529 0.00 0.00 +0.199 C ATOM 11 F LIG 1 3.954 -3.921 1.538 0.00 0.00 -0.240 F ATOM 12 C LIG 1 0.842 -1.766 -1.260 0.00 0.00 +0.007 A ATOM 13 C LIG 1 1.608 -4.175 1.457 0.00 0.00 +0.082 C ATOM 14 N LIG 1 -0.483 -4.190 0.101 0.00 0.00 -0.281 N ATOM 15 H LIG 1 -0.317 -4.827 -0.668 0.00 0.00 +0.152 HD ATOM 16 C LIG 1 -1.763 -3.867 0.491 0.00 0.00 +0.310 C ATOM 17 O LIG 1 -2.755 -4.402 0.031 0.00 0.00 -0.252 OA ENDROOT BRANCH 8 18 ATOM 18 C LIG 1 4.036 -0.006 -2.202 0.00 0.00 +0.020 A ATOM 19 C LIG 1 4.981 0.804 -1.611 0.00 0.00 +0.118 A ATOM 20 N LIG 1 5.625 1.469 -2.626 0.00 0.00 -0.251 N ATOM 21 N LIG 1 5.181 1.089 -3.848 0.00 0.00 -0.178 NA ATOM 22 C LIG 1 4.206 0.217 -3.583 0.00 0.00 +0.143 A BRANCH 20 23 ATOM 23 C LIG 1 6.747 2.423 -2.522 0.00 0.00 +0.143 C ATOM 24 C LIG 1 6.634 3.527 -3.595 0.00 0.00 +0.052 C ATOM 25 C LIG 1 8.068 1.659 -2.710 0.00 0.00 +0.052 C BRANCH 23 26 ATOM 26 C LIG 1 6.762 3.091 -1.199 0.00 0.00 +0.092 C ATOM 27 N LIG 1 6.788 3.626 -0.167 0.00 0.00 -0.194 NA ENDBRANCH 23 26 ENDBRANCH 20 23 ENDBRANCH 8 18 BRANCH 1 28 ATOM 28 C LIG 1 -2.860 -2.373 2.145 0.00 0.00 +0.213 C BRANCH 28 30 ATOM 29 N LIG 1 -3.156 -0.230 0.811 0.00 0.00 -0.278 N ATOM 30 C LIG 1 -3.688 -1.462 1.226 0.00 0.00 +0.235 C ATOM 31 O LIG 1 -4.789 -1.867 0.847 0.00 0.00 -0.274 OA BRANCH 29 35 ATOM 32 C LIG 1 -6.602 1.174 -1.899 0.00 0.00 +0.105 C ATOM 33 N LIG 1 -5.924 0.337 -0.914 0.00 0.00 -0.301 NA ATOM 34 C LIG 1 -5.293 1.144 0.139 0.00 0.00 +0.120 C ATOM 35 C LIG 1 -3.897 0.629 -0.278 0.00 0.00 +0.158 C ATOM 36 C LIG 1 -4.624 -0.142 -1.411 0.00 0.00 +0.120 C BRANCH 35 37 ATOM 37 C LIG 1 -3.030 1.712 -0.908 0.00 0.00 +0.413 C ATOM 38 F LIG 1 -1.860 1.186 -1.353 0.00 0.00 -0.168 F ATOM 39 F LIG 1 -3.619 2.331 -1.958 0.00 0.00 -0.168 F ATOM 40 F LIG 1 -2.722 2.681 -0.009 0.00 0.00 -0.168 F ENDBRANCH 35 37 ENDBRANCH 29 35 BRANCH 29 41 ATOM 41 C LIG 1 -2.208 0.488 1.691 0.00 0.00 +0.164 C BRANCH 41 42 ATOM 42 C LIG 1 -2.895 1.280 2.788 0.00 0.00 +0.059 A ATOM 43 N LIG 1 -3.822 0.626 3.537 0.00 0.00 -0.255 NA ATOM 44 C LIG 1 -4.415 1.322 4.539 0.00 0.00 +0.149 A ATOM 45 C LIG 1 -4.114 2.639 4.836 0.00 0.00 +0.141 A ATOM 46 F LIG 1 -4.730 3.273 5.842 0.00 0.00 -0.204 F ATOM 47 C LIG 1 -3.161 3.296 4.074 0.00 0.00 +0.042 A ATOM 48 C LIG 1 -2.535 2.607 3.035 0.00 0.00 +0.028 A ENDBRANCH 41 42 ENDBRANCH 29 41 ENDBRANCH 28 30 ENDBRANCH 1 28 TORSDOF 9