REMARK Name = BDB041813 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -4.078 -1.061 0.884 0.00 0.00 -0.254 N ATOM 2 C LIG 1 -3.132 -2.096 0.758 0.00 0.00 +0.135 A ATOM 3 C LIG 1 -1.763 -1.900 0.693 0.00 0.00 +0.025 A ATOM 4 C LIG 1 -1.205 -3.170 0.978 0.00 0.00 +0.066 A ATOM 5 N LIG 1 -2.156 -4.099 1.120 0.00 0.00 -0.170 NA ATOM 6 C LIG 1 0.218 -3.548 1.176 0.00 0.00 +0.068 C ATOM 7 C LIG 1 -1.181 -0.534 0.540 0.00 0.00 +0.083 C ATOM 8 C LIG 1 -2.254 0.405 -0.046 0.00 0.00 +0.172 C ATOM 9 N LIG 1 -3.314 -3.477 0.768 0.00 0.00 -0.218 N ATOM 10 C LIG 1 -3.567 0.252 0.766 0.00 0.00 +0.242 C ATOM 11 O LIG 1 -4.138 1.236 1.247 0.00 0.00 -0.273 OA ENDROOT BRANCH 7 12 ATOM 12 C LIG 1 0.052 -0.648 -0.341 0.00 0.00 -0.036 A ATOM 13 C LIG 1 1.306 -0.264 0.173 0.00 0.00 +0.027 A ATOM 14 C LIG 1 2.474 -0.341 -0.601 0.00 0.00 +0.034 A ATOM 15 C LIG 1 2.381 -0.805 -1.912 0.00 0.00 +0.023 A ATOM 16 C LIG 1 1.145 -1.178 -2.443 0.00 0.00 +0.002 A ATOM 17 C LIG 1 -0.011 -1.097 -1.668 0.00 0.00 +0.004 A BRANCH 14 18 ATOM 18 N LIG 1 3.679 0.066 0.011 0.00 0.00 -0.282 N ATOM 19 H LIG 1 3.592 0.407 0.959 0.00 0.00 +0.155 HD ATOM 20 C LIG 1 4.940 0.075 -0.548 0.00 0.00 +0.241 C ATOM 21 O LIG 1 5.261 -0.283 -1.673 0.00 0.00 -0.270 OA BRANCH 20 22 ATOM 22 C LIG 1 5.959 0.588 0.403 0.00 0.00 +0.072 C ATOM 23 C LIG 1 7.217 0.783 -0.019 0.00 0.00 +0.072 C BRANCH 23 24 ATOM 24 C LIG 1 8.216 1.325 0.932 0.00 0.00 +0.239 C ATOM 25 N LIG 1 9.553 1.105 0.642 0.00 0.00 -0.304 N ATOM 26 C LIG 1 10.553 1.758 1.472 0.00 0.00 +0.132 C ATOM 27 C LIG 1 10.069 0.134 -0.315 0.00 0.00 +0.132 C ATOM 28 O LIG 1 7.832 1.953 1.918 0.00 0.00 -0.271 OA ENDBRANCH 23 24 ENDBRANCH 20 22 ENDBRANCH 14 18 ENDBRANCH 7 12 BRANCH 9 29 ATOM 29 C LIG 1 -4.433 -4.260 0.374 0.00 0.00 +0.067 A ATOM 30 C LIG 1 -5.402 -3.744 -0.494 0.00 0.00 +0.028 A ATOM 31 C LIG 1 -6.486 -4.535 -0.883 0.00 0.00 +0.002 A ATOM 32 C LIG 1 -6.598 -5.846 -0.421 0.00 0.00 +0.000 A ATOM 33 C LIG 1 -5.616 -6.377 0.413 0.00 0.00 +0.002 A ATOM 34 C LIG 1 -4.529 -5.592 0.803 0.00 0.00 +0.028 A ENDBRANCH 9 29 BRANCH 8 35 ATOM 35 N LIG 1 -1.833 1.807 -0.022 0.00 0.00 -0.297 N ATOM 36 H LIG 1 -1.789 2.277 0.880 0.00 0.00 +0.150 HD ATOM 37 C LIG 1 -2.120 2.654 -1.086 0.00 0.00 +0.282 C ATOM 38 O LIG 1 -2.490 2.245 -2.181 0.00 0.00 -0.267 OA BRANCH 37 39 ATOM 39 C LIG 1 -1.957 4.125 -0.776 0.00 0.00 +0.216 A ATOM 40 N LIG 1 -2.193 5.009 -1.763 0.00 0.00 -0.219 NA ATOM 41 C LIG 1 -2.052 6.322 -1.452 0.00 0.00 +0.147 A ATOM 42 C LIG 1 -1.677 6.733 -0.180 0.00 0.00 +0.052 A ATOM 43 C LIG 1 -1.460 5.744 0.754 0.00 0.00 +0.115 A ATOM 44 N LIG 1 -1.589 4.434 0.491 0.00 0.00 -0.232 NA BRANCH 41 45 ATOM 45 C LIG 1 -2.293 7.380 -2.519 0.00 0.00 +0.434 C ATOM 46 F LIG 1 -1.151 8.056 -2.840 0.00 0.00 -0.164 F ATOM 47 F LIG 1 -3.174 8.337 -2.104 0.00 0.00 -0.164 F ATOM 48 F LIG 1 -2.788 6.901 -3.692 0.00 0.00 -0.164 F ENDBRANCH 41 45 ENDBRANCH 37 39 ENDBRANCH 8 35 BRANCH 1 50 ATOM 49 C LIG 1 -6.549 -0.656 0.876 0.00 0.00 +0.025 C ATOM 50 C LIG 1 -5.340 -1.214 1.619 0.00 0.00 +0.112 C ENDBRANCH 1 50 TORSDOF 9