REMARK Name = BDB041747 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -3.408 -2.320 -0.263 0.00 0.00 -0.254 N ATOM 2 C LIG 1 -2.270 -2.647 -1.012 0.00 0.00 +0.135 A ATOM 3 C LIG 1 -1.181 -1.821 -1.181 0.00 0.00 +0.022 A ATOM 4 C LIG 1 -0.475 -2.365 -2.267 0.00 0.00 +0.141 A ATOM 5 N LIG 1 -1.040 -3.485 -2.718 0.00 0.00 -0.173 NA ATOM 6 C LIG 1 -0.950 -0.584 -0.410 0.00 0.00 +0.083 C ATOM 7 C LIG 1 -2.219 -0.095 0.310 0.00 0.00 +0.172 C ATOM 8 N LIG 1 -1.979 -3.783 -1.773 0.00 0.00 -0.218 N ATOM 9 C LIG 1 -3.462 -1.030 0.287 0.00 0.00 +0.242 C ATOM 10 O LIG 1 -4.525 -0.569 0.739 0.00 0.00 -0.273 OA ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 0.170 -0.926 0.573 0.00 0.00 -0.036 A ATOM 12 C LIG 1 1.328 -0.127 0.595 0.00 0.00 +0.027 A ATOM 13 C LIG 1 2.369 -0.362 1.505 0.00 0.00 +0.034 A ATOM 14 C LIG 1 2.255 -1.423 2.401 0.00 0.00 +0.023 A ATOM 15 C LIG 1 1.112 -2.224 2.401 0.00 0.00 +0.002 A ATOM 16 C LIG 1 0.074 -1.974 1.504 0.00 0.00 +0.004 A BRANCH 13 17 ATOM 17 N LIG 1 3.474 0.510 1.457 0.00 0.00 -0.275 N ATOM 18 H LIG 1 3.440 1.245 0.762 0.00 0.00 +0.156 HD ATOM 19 C LIG 1 4.591 0.502 2.261 0.00 0.00 +0.293 C ATOM 20 O LIG 1 4.860 -0.259 3.178 0.00 0.00 -0.260 OA BRANCH 19 21 ATOM 21 C LIG 1 5.540 1.551 1.947 0.00 0.00 -0.006 C ATOM 22 C LIG 1 6.329 2.415 1.669 0.00 0.00 -0.077 C BRANCH 22 23 ATOM 23 C LIG 1 7.312 3.450 1.322 0.00 0.00 +0.173 C BRANCH 23 24 ATOM 24 N LIG 1 8.090 3.081 0.129 0.00 0.00 -0.298 NA ATOM 25 C LIG 1 8.880 4.225 -0.327 0.00 0.00 +0.105 C ATOM 26 C LIG 1 8.981 1.947 0.398 0.00 0.00 +0.105 C ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 19 21 ENDBRANCH 13 17 ENDBRANCH 6 11 BRANCH 8 27 ATOM 27 C LIG 1 -2.383 -5.136 -1.614 0.00 0.00 +0.067 A ATOM 28 C LIG 1 -2.335 -6.003 -2.714 0.00 0.00 +0.028 A ATOM 29 C LIG 1 -2.711 -7.341 -2.567 0.00 0.00 +0.002 A ATOM 30 C LIG 1 -3.108 -7.822 -1.321 0.00 0.00 +0.000 A ATOM 31 C LIG 1 -3.115 -6.973 -0.215 0.00 0.00 +0.002 A ATOM 32 C LIG 1 -2.744 -5.633 -0.357 0.00 0.00 +0.028 A ENDBRANCH 8 27 BRANCH 7 33 ATOM 33 N LIG 1 -2.734 1.193 -0.211 0.00 0.00 -0.299 N ATOM 34 H LIG 1 -3.743 1.297 -0.132 0.00 0.00 +0.150 HD ATOM 35 C LIG 1 -1.988 2.349 -0.160 0.00 0.00 +0.245 C ATOM 36 O LIG 1 -0.804 2.374 0.150 0.00 0.00 -0.270 OA BRANCH 35 37 ATOM 37 C LIG 1 -2.698 3.615 -0.496 0.00 0.00 +0.037 A ATOM 38 C LIG 1 -2.184 4.819 0.002 0.00 0.00 +0.025 A ATOM 39 C LIG 1 -2.801 6.044 -0.301 0.00 0.00 +0.056 A ATOM 40 C LIG 1 -3.934 6.044 -1.129 0.00 0.00 +0.012 A ATOM 41 C LIG 1 -4.445 4.848 -1.635 0.00 0.00 +0.001 A ATOM 42 C LIG 1 -3.829 3.635 -1.323 0.00 0.00 +0.013 A BRANCH 39 43 ATOM 43 C LIG 1 -2.221 7.340 0.209 0.00 0.00 +0.417 C ATOM 44 F LIG 1 -3.166 8.292 0.444 0.00 0.00 -0.166 F ATOM 45 F LIG 1 -1.345 7.894 -0.669 0.00 0.00 -0.166 F ATOM 46 F LIG 1 -1.542 7.198 1.380 0.00 0.00 -0.166 F ENDBRANCH 39 43 ENDBRANCH 35 37 ENDBRANCH 7 33 BRANCH 1 48 ATOM 47 C LIG 1 -5.241 -3.526 0.953 0.00 0.00 +0.025 C ATOM 48 C LIG 1 -4.698 -3.019 -0.380 0.00 0.00 +0.112 C ENDBRANCH 1 48 TORSDOF 10