REMARK Name = BDB017761 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.368 0.263 -1.928 0.00 0.00 +0.087 A ATOM 2 C LIG 1 -1.750 0.079 -2.031 0.00 0.00 -0.010 A ATOM 3 C LIG 1 -1.964 -1.257 -2.511 0.00 0.00 +0.004 A ATOM 4 C LIG 1 -0.723 -1.878 -2.593 0.00 0.00 +0.050 A ATOM 5 C LIG 1 -0.557 -3.208 -3.002 0.00 0.00 +0.064 A ATOM 6 C LIG 1 -1.708 -3.901 -3.370 0.00 0.00 +0.125 A ATOM 7 C LIG 1 -2.965 -3.310 -3.338 0.00 0.00 +0.039 A ATOM 8 F LIG 1 -1.595 -5.170 -3.785 0.00 0.00 -0.205 F ATOM 9 C LIG 1 -3.104 -1.988 -2.907 0.00 0.00 +0.013 A ATOM 10 N LIG 1 0.216 -0.939 -2.240 0.00 0.00 -0.351 N ATOM 11 H LIG 1 1.206 -1.130 -2.272 0.00 0.00 +0.166 HD ENDROOT BRANCH 1 21 ATOM 12 N LIG 1 1.550 1.626 -0.943 0.00 0.00 -0.321 N ATOM 13 C LIG 1 1.770 2.984 -0.772 0.00 0.00 +0.069 A ATOM 14 C LIG 1 0.719 3.587 -1.454 0.00 0.00 +0.092 A ATOM 15 C LIG 1 0.629 4.983 -1.508 0.00 0.00 +0.068 A ATOM 16 C LIG 1 1.609 5.726 -0.856 0.00 0.00 +0.126 A ATOM 17 C LIG 1 2.652 5.116 -0.164 0.00 0.00 +0.040 A ATOM 18 F LIG 1 1.545 7.065 -0.887 0.00 0.00 -0.205 F ATOM 19 N LIG 1 -0.120 2.647 -1.981 0.00 0.00 -0.226 NA ATOM 20 C LIG 1 2.757 3.722 -0.103 0.00 0.00 +0.031 A ATOM 21 C LIG 1 0.358 1.468 -1.626 0.00 0.00 +0.159 A BRANCH 12 22 ATOM 22 C LIG 1 2.434 0.607 -0.411 0.00 0.00 +0.146 C BRANCH 22 25 ATOM 23 C LIG 1 5.343 -0.161 0.672 0.00 0.00 +0.237 C ATOM 24 N LIG 1 4.695 -0.433 -0.515 0.00 0.00 -0.292 N ATOM 25 C LIG 1 3.802 0.557 -1.128 0.00 0.00 +0.099 C ATOM 26 C LIG 1 3.749 0.144 -2.606 0.00 0.00 +0.063 C ATOM 27 C LIG 1 3.970 -1.357 -2.555 0.00 0.00 +0.185 C ATOM 28 F LIG 1 2.792 -1.941 -2.190 0.00 0.00 -0.244 F ATOM 29 C LIG 1 4.984 -1.529 -1.433 0.00 0.00 +0.145 C ATOM 30 O LIG 1 5.104 0.878 1.304 0.00 0.00 -0.274 OA BRANCH 23 31 ATOM 31 C LIG 1 6.383 -1.187 1.196 0.00 0.00 +0.162 C BRANCH 31 33 ATOM 32 C LIG 1 8.436 0.017 0.637 0.00 0.00 +0.230 C ATOM 33 N LIG 1 7.540 -0.401 1.601 0.00 0.00 -0.302 N ATOM 34 H LIG 1 7.365 0.242 2.363 0.00 0.00 +0.150 HD ATOM 35 O LIG 1 8.435 -0.445 -0.503 0.00 0.00 -0.274 OA BRANCH 32 36 ATOM 36 C LIG 1 9.462 1.073 1.127 0.00 0.00 +0.137 C ATOM 37 C LIG 1 8.760 2.390 1.458 0.00 0.00 +0.034 C BRANCH 36 39 ATOM 38 C LIG 1 11.794 1.536 0.600 0.00 0.00 +0.101 C ATOM 39 N LIG 1 10.459 1.315 0.063 0.00 0.00 -0.309 NA ATOM 40 H LIG 1 10.468 0.501 -0.560 0.00 0.00 +0.122 HD ENDBRANCH 36 39 ENDBRANCH 32 36 ENDBRANCH 31 33 BRANCH 31 41 ATOM 41 C LIG 1 5.812 -2.002 2.332 0.00 0.00 +0.018 C ATOM 42 C LIG 1 5.846 -1.583 3.786 0.00 0.00 +0.006 C ATOM 43 C LIG 1 6.710 -2.722 3.313 0.00 0.00 +0.006 C ENDBRANCH 31 41 ENDBRANCH 23 31 ENDBRANCH 22 25 ENDBRANCH 12 22 ENDBRANCH 1 21 BRANCH 2 44 ATOM 44 C LIG 1 -2.840 1.093 -1.803 0.00 0.00 +0.060 C BRANCH 44 45 ATOM 45 C LIG 1 -3.381 1.258 -0.366 0.00 0.00 +0.083 C ATOM 46 N LIG 1 -4.022 0.077 0.231 0.00 0.00 -0.294 N ATOM 47 C LIG 1 -5.288 -0.313 -0.170 0.00 0.00 +0.237 C ATOM 48 O LIG 1 -5.812 0.157 -1.189 0.00 0.00 -0.274 OA ATOM 49 C LIG 1 -3.413 -0.244 1.518 0.00 0.00 +0.145 C ATOM 50 C LIG 1 -2.095 0.509 1.541 0.00 0.00 +0.185 C ATOM 51 F LIG 1 -1.121 -0.247 0.974 0.00 0.00 -0.244 F ATOM 52 C LIG 1 -2.372 1.735 0.690 0.00 0.00 +0.061 C BRANCH 47 53 ATOM 53 C LIG 1 -6.081 -1.323 0.715 0.00 0.00 +0.164 C BRANCH 53 54 ATOM 54 C LIG 1 -6.117 -2.784 0.167 0.00 0.00 -0.011 C ATOM 55 C LIG 1 -4.709 -3.403 0.226 0.00 0.00 +0.013 C ATOM 56 C LIG 1 -7.035 -3.648 1.061 0.00 0.00 +0.013 C ATOM 57 C LIG 1 -6.644 -2.872 -1.278 0.00 0.00 +0.013 C ENDBRANCH 53 54 BRANCH 53 58 ATOM 58 N LIG 1 -7.428 -0.741 0.806 0.00 0.00 -0.302 N ATOM 59 H LIG 1 -7.875 -0.607 -0.093 0.00 0.00 +0.150 HD ATOM 60 C LIG 1 -7.708 0.212 1.766 0.00 0.00 +0.230 C ATOM 61 O LIG 1 -6.926 0.458 2.685 0.00 0.00 -0.274 OA BRANCH 60 62 ATOM 62 C LIG 1 -9.115 0.870 1.671 0.00 0.00 +0.137 C ATOM 63 C LIG 1 -9.589 1.167 0.248 0.00 0.00 +0.034 C BRANCH 62 64 ATOM 64 N LIG 1 -9.178 2.065 2.552 0.00 0.00 -0.309 NA ATOM 65 H LIG 1 -8.729 1.799 3.433 0.00 0.00 +0.122 HD ATOM 66 C LIG 1 -8.466 3.226 2.026 0.00 0.00 +0.101 C ENDBRANCH 62 64 ENDBRANCH 60 62 ENDBRANCH 53 58 ENDBRANCH 47 53 ENDBRANCH 44 45 ENDBRANCH 2 44 TORSDOF 15