REMARK Name = BDB011954 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.817 1.472 -0.161 0.00 0.00 +0.177 C ATOM 2 C LIG 1 -0.610 1.698 0.292 0.00 0.00 +0.242 C ATOM 3 O LIG 1 -0.848 2.603 1.106 0.00 0.00 -0.273 OA ATOM 4 N LIG 1 -1.613 0.874 -0.224 0.00 0.00 -0.264 N ATOM 5 C LIG 1 -1.478 0.097 -1.441 0.00 0.00 +0.058 A ATOM 6 C LIG 1 -0.344 -0.680 -1.834 0.00 0.00 +0.058 A ATOM 7 C LIG 1 -0.486 -1.491 -2.990 0.00 0.00 +0.025 A ATOM 8 C LIG 1 -1.621 -1.480 -3.800 0.00 0.00 +0.002 A ATOM 9 C LIG 1 -2.671 -0.651 -3.475 0.00 0.00 +0.002 A ATOM 10 N LIG 1 0.914 -0.783 -1.111 0.00 0.00 -0.263 N ATOM 11 C LIG 1 2.093 -1.260 -1.737 0.00 0.00 +0.251 C ATOM 12 O LIG 1 2.303 -1.278 -2.949 0.00 0.00 -0.270 OA ATOM 13 C LIG 1 -2.593 0.118 -2.317 0.00 0.00 +0.025 A ATOM 14 C LIG 1 1.085 -0.002 0.109 0.00 0.00 +0.145 C ENDROOT BRANCH 11 15 ATOM 15 C LIG 1 3.167 -1.816 -0.869 0.00 0.00 +0.037 A ATOM 16 C LIG 1 4.499 -1.510 -1.153 0.00 0.00 +0.015 A ATOM 17 C LIG 1 5.519 -2.043 -0.359 0.00 0.00 +0.023 A ATOM 18 C LIG 1 5.220 -2.856 0.738 0.00 0.00 +0.025 A ATOM 19 C LIG 1 3.889 -3.219 0.965 0.00 0.00 +0.023 A ATOM 20 C LIG 1 2.861 -2.693 0.177 0.00 0.00 +0.015 A BRANCH 18 21 ATOM 21 N LIG 1 6.250 -3.474 1.458 0.00 0.00 -0.358 N ATOM 22 H LIG 1 5.979 -3.755 2.395 0.00 0.00 +0.142 HD ATOM 23 H LIG 1 7.118 -2.947 1.452 0.00 0.00 +0.142 HD ENDBRANCH 18 21 ENDBRANCH 11 15 BRANCH 1 25 ATOM 24 C LIG 1 3.010 2.539 0.301 0.00 0.00 +0.230 C ATOM 25 N LIG 1 1.684 2.361 0.616 0.00 0.00 -0.301 N ATOM 26 H LIG 1 1.226 2.963 1.295 0.00 0.00 +0.150 HD ATOM 27 O LIG 1 3.560 1.918 -0.607 0.00 0.00 -0.274 OA BRANCH 24 28 ATOM 28 C LIG 1 3.734 3.613 1.146 0.00 0.00 +0.137 C ATOM 29 C LIG 1 3.578 4.953 0.426 0.00 0.00 +0.034 C BRANCH 28 31 ATOM 30 C LIG 1 5.960 4.150 2.033 0.00 0.00 +0.101 C ATOM 31 N LIG 1 5.128 3.179 1.347 0.00 0.00 -0.309 NA ATOM 32 H LIG 1 5.528 2.941 0.435 0.00 0.00 +0.122 HD ENDBRANCH 28 31 ENDBRANCH 24 28 ENDBRANCH 1 25 BRANCH 4 33 ATOM 33 C LIG 1 -2.944 1.123 0.373 0.00 0.00 +0.153 C BRANCH 33 34 ATOM 34 C LIG 1 -3.954 -0.020 0.450 0.00 0.00 +0.020 A ATOM 35 C LIG 1 -5.302 0.145 -0.033 0.00 0.00 -0.010 A ATOM 36 C LIG 1 -6.215 -0.933 0.108 0.00 0.00 -0.017 A ATOM 37 C LIG 1 -7.533 -0.830 -0.368 0.00 0.00 +0.008 A ATOM 38 C LIG 1 -7.989 0.334 -0.979 0.00 0.00 +0.001 A ATOM 39 C LIG 1 -7.130 1.413 -1.112 0.00 0.00 +0.001 A ATOM 40 C LIG 1 -5.819 -2.109 0.749 0.00 0.00 +0.012 A ATOM 41 C LIG 1 -4.532 -2.245 1.256 0.00 0.00 +0.046 A ATOM 42 C LIG 1 -5.815 1.320 -0.645 0.00 0.00 +0.009 A ATOM 43 C LIG 1 -3.592 -1.229 1.086 0.00 0.00 +0.126 A BRANCH 43 44 ATOM 44 O LIG 1 -2.341 -1.334 1.639 0.00 0.00 -0.489 OA BRANCH 44 45 ATOM 45 C LIG 1 -1.645 -2.556 1.343 0.00 0.00 +0.262 C BRANCH 45 46 ATOM 46 C LIG 1 -0.765 -2.922 2.528 0.00 0.00 +0.254 C ATOM 47 F LIG 1 0.337 -2.121 2.540 0.00 0.00 -0.246 F ENDBRANCH 45 46 ENDBRANCH 44 45 ENDBRANCH 43 44 ENDBRANCH 33 34 ENDBRANCH 4 33 TORSDOF 10