REMARK Name = BDB030521 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.611 1.212 -1.228 0.00 0.00 +0.159 A ATOM 2 C LIG 1 -0.660 0.783 -0.852 0.00 0.00 +0.203 A ATOM 3 F LIG 1 -0.844 -0.481 -0.432 0.00 0.00 -0.198 F ATOM 4 C LIG 1 -1.722 1.685 -0.930 0.00 0.00 +0.162 A ATOM 5 N LIG 1 -1.503 2.950 -1.342 0.00 0.00 -0.218 NA ATOM 6 C LIG 1 -0.244 3.277 -1.675 0.00 0.00 +0.225 A ATOM 7 N LIG 1 0.824 2.470 -1.645 0.00 0.00 -0.218 NA ENDROOT BRANCH 1 8 ATOM 8 N LIG 1 1.697 0.315 -1.095 0.00 0.00 -0.326 N ATOM 9 H LIG 1 1.401 -0.586 -1.461 0.00 0.00 +0.148 HD BRANCH 8 10 ATOM 10 C LIG 1 2.958 0.783 -1.671 0.00 0.00 +0.109 C BRANCH 10 14 ATOM 11 N LIG 1 5.769 -2.123 -0.129 0.00 0.00 -0.292 NA ATOM 12 C LIG 1 4.856 -1.433 0.793 0.00 0.00 +0.116 C ATOM 13 C LIG 1 4.472 -0.066 0.188 0.00 0.00 +0.133 C ATOM 14 C LIG 1 4.125 -0.151 -1.313 0.00 0.00 +0.037 C ATOM 15 C LIG 1 3.896 -1.605 -1.738 0.00 0.00 +0.023 C ATOM 16 C LIG 1 5.106 -2.486 -1.391 0.00 0.00 +0.085 C BRANCH 13 17 ATOM 17 O LIG 1 5.587 0.827 0.334 0.00 0.00 -0.390 OA ATOM 18 H LIG 1 6.376 0.305 0.084 0.00 0.00 +0.210 HD ENDBRANCH 13 17 BRANCH 11 19 ATOM 19 C LIG 1 6.435 -3.292 0.471 0.00 0.00 +0.180 C BRANCH 19 23 ATOM 20 N LIG 1 7.197 -3.102 2.796 0.00 0.00 -0.328 N ATOM 21 H LIG 1 7.845 -2.702 3.464 0.00 0.00 +0.145 HD ATOM 22 H LIG 1 6.235 -3.190 3.093 0.00 0.00 +0.145 HD ATOM 23 C LIG 1 7.498 -2.854 1.483 0.00 0.00 +0.225 C ATOM 24 O LIG 1 8.559 -2.317 1.181 0.00 0.00 -0.275 OA ENDBRANCH 19 23 ENDBRANCH 11 19 ENDBRANCH 10 14 ENDBRANCH 8 10 ENDBRANCH 1 8 BRANCH 4 25 ATOM 25 N LIG 1 -3.033 1.301 -0.556 0.00 0.00 -0.306 N BRANCH 25 26 ATOM 26 C LIG 1 -3.958 2.441 -0.441 0.00 0.00 +0.141 C BRANCH 26 27 ATOM 27 C LIG 1 -5.183 2.076 0.372 0.00 0.00 -0.030 A ATOM 28 C LIG 1 -6.460 2.107 -0.203 0.00 0.00 +0.005 A ATOM 29 C LIG 1 -7.586 1.776 0.555 0.00 0.00 +0.009 A ATOM 30 C LIG 1 -7.457 1.400 1.899 0.00 0.00 +0.017 A ATOM 31 C LIG 1 -6.180 1.374 2.476 0.00 0.00 +0.009 A ATOM 32 C LIG 1 -5.055 1.709 1.720 0.00 0.00 +0.005 A BRANCH 30 33 ATOM 33 C LIG 1 -8.669 1.073 2.731 0.00 0.00 +0.372 C ATOM 34 F LIG 1 -8.497 -0.037 3.502 0.00 0.00 -0.204 F ATOM 35 F LIG 1 -9.790 0.838 1.989 0.00 0.00 -0.204 F ENDBRANCH 30 33 ENDBRANCH 26 27 ENDBRANCH 25 26 BRANCH 25 36 ATOM 36 C LIG 1 -3.535 0.125 -1.301 0.00 0.00 +0.140 C BRANCH 36 37 ATOM 37 C LIG 1 -3.886 -1.032 -0.370 0.00 0.00 +0.232 C ATOM 38 F LIG 1 -4.136 -2.141 -1.123 0.00 0.00 -0.247 F ENDBRANCH 36 37 ENDBRANCH 25 36 ENDBRANCH 4 25 TORSDOF 12