REMARK Name = BDB035308 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.193 0.229 0.187 0.00 0.00 +0.239 A ATOM 2 N LIG 1 -1.594 -0.241 -1.001 0.00 0.00 -0.216 NA ATOM 3 C LIG 1 -2.887 -0.124 -1.366 0.00 0.00 +0.050 A ATOM 4 C LIG 1 -3.799 0.494 -0.539 0.00 0.00 +0.052 A ATOM 5 C LIG 1 -3.343 0.944 0.680 0.00 0.00 +0.077 A ATOM 6 N LIG 1 -2.045 0.838 1.033 0.00 0.00 -0.212 NA ENDROOT BRANCH 1 14 ATOM 7 C LIG 1 4.609 -0.747 0.709 0.00 0.00 +0.033 A ATOM 8 N LIG 1 3.584 -0.968 -0.193 0.00 0.00 -0.351 N ATOM 9 H LIG 1 3.696 -1.388 -1.109 0.00 0.00 +0.166 HD ATOM 10 C LIG 1 2.413 -0.486 0.326 0.00 0.00 +0.131 A ATOM 11 C LIG 1 2.694 0.025 1.557 0.00 0.00 +0.096 A ATOM 12 N LIG 1 1.730 0.597 2.374 0.00 0.00 -0.235 NA ATOM 13 C LIG 1 0.543 0.596 1.834 0.00 0.00 +0.210 A ATOM 14 N LIG 1 0.166 0.110 0.584 0.00 0.00 -0.234 N ATOM 15 C LIG 1 1.107 -0.483 -0.261 0.00 0.00 +0.285 A ATOM 16 O LIG 1 0.930 -0.959 -1.376 0.00 0.00 -0.265 OA ATOM 17 C LIG 1 4.061 -0.125 1.822 0.00 0.00 +0.052 A BRANCH 7 18 ATOM 18 C LIG 1 6.007 -1.169 0.417 0.00 0.00 +0.134 C BRANCH 18 19 ATOM 19 N LIG 1 6.375 -0.711 -0.918 0.00 0.00 -0.306 NA ATOM 20 H LIG 1 6.276 0.303 -0.959 0.00 0.00 +0.123 HD BRANCH 19 21 ATOM 21 C LIG 1 7.750 -1.092 -1.284 0.00 0.00 +0.077 C ATOM 22 C LIG 1 7.856 -1.005 -2.810 0.00 0.00 +0.026 C BRANCH 21 23 ATOM 23 C LIG 1 8.830 -0.206 -0.622 0.00 0.00 +0.177 C BRANCH 23 25 ATOM 24 C LIG 1 11.155 0.096 -0.368 0.00 0.00 +0.194 C ATOM 25 O LIG 1 10.130 -0.697 -0.953 0.00 0.00 -0.381 OA ENDBRANCH 23 25 ENDBRANCH 21 23 ENDBRANCH 19 21 ENDBRANCH 18 19 ENDBRANCH 7 18 ENDBRANCH 1 14 BRANCH 5 26 ATOM 26 C LIG 1 -4.207 1.619 1.667 0.00 0.00 +0.013 A ATOM 27 C LIG 1 -5.457 1.117 2.099 0.00 0.00 +0.049 A ATOM 28 C LIG 1 -6.237 1.813 3.036 0.00 0.00 +0.052 A ATOM 29 C LIG 1 -5.780 3.020 3.543 0.00 0.00 +0.124 A ATOM 30 F LIG 1 -6.526 3.684 4.434 0.00 0.00 -0.205 F ATOM 31 C LIG 1 -4.559 3.544 3.147 0.00 0.00 +0.039 A ATOM 32 C LIG 1 -3.779 2.846 2.220 0.00 0.00 +0.013 A BRANCH 27 33 ATOM 33 C LIG 1 -5.963 -0.197 1.635 0.00 0.00 +0.248 C ATOM 34 N LIG 1 -7.236 -0.222 1.110 0.00 0.00 -0.286 N ATOM 35 C LIG 1 -7.972 0.817 0.395 0.00 0.00 +0.185 C ATOM 36 C LIG 1 -8.193 -0.214 -0.729 0.00 0.00 +0.280 C ATOM 37 F LIG 1 -7.369 -0.080 -1.798 0.00 0.00 -0.202 F ATOM 38 F LIG 1 -9.452 -0.292 -1.219 0.00 0.00 -0.202 F ATOM 39 C LIG 1 -7.791 -1.298 0.287 0.00 0.00 +0.185 C ATOM 40 O LIG 1 -5.255 -1.192 1.725 0.00 0.00 -0.270 OA ENDBRANCH 27 33 ENDBRANCH 5 26 BRANCH 3 41 ATOM 41 C LIG 1 -3.311 -0.674 -2.707 0.00 0.00 +0.038 C ATOM 42 C LIG 1 -2.917 -2.078 -3.104 0.00 0.00 +0.010 C ATOM 43 C LIG 1 -4.347 -1.774 -2.776 0.00 0.00 +0.010 C ENDBRANCH 3 41 TORSDOF 9