REMARK Name = BDB017779 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.221 -1.252 -0.857 0.00 0.00 -0.010 A ATOM 2 C LIG 1 1.766 -2.469 -0.330 0.00 0.00 +0.004 A ATOM 3 C LIG 1 1.139 -3.532 -0.984 0.00 0.00 +0.050 A ATOM 4 C LIG 1 1.470 -4.871 -0.751 0.00 0.00 +0.064 A ATOM 5 C LIG 1 2.461 -5.124 0.195 0.00 0.00 +0.125 A ATOM 6 C LIG 1 3.092 -4.099 0.887 0.00 0.00 +0.039 A ATOM 7 F LIG 1 2.811 -6.393 0.446 0.00 0.00 -0.205 F ATOM 8 N LIG 1 0.218 -2.983 -1.842 0.00 0.00 -0.351 N ATOM 9 H LIG 1 -0.372 -3.504 -2.474 0.00 0.00 +0.166 HD ATOM 10 C LIG 1 2.752 -2.766 0.632 0.00 0.00 +0.013 A ATOM 11 C LIG 1 0.170 -1.621 -1.681 0.00 0.00 +0.087 A ENDROOT BRANCH 11 12 ATOM 12 C LIG 1 -0.813 -0.851 -2.370 0.00 0.00 +0.159 A ATOM 13 N LIG 1 -1.975 -0.337 -1.817 0.00 0.00 -0.321 N ATOM 14 C LIG 1 -2.753 0.122 -2.865 0.00 0.00 +0.069 A ATOM 15 C LIG 1 -1.946 -0.058 -3.994 0.00 0.00 +0.092 A ATOM 16 C LIG 1 -2.400 0.330 -5.262 0.00 0.00 +0.068 A ATOM 17 C LIG 1 -3.674 0.874 -5.365 0.00 0.00 +0.126 A ATOM 18 C LIG 1 -4.492 1.024 -4.253 0.00 0.00 +0.040 A ATOM 19 F LIG 1 -4.134 1.242 -6.569 0.00 0.00 -0.205 F ATOM 20 C LIG 1 -4.048 0.649 -2.978 0.00 0.00 +0.031 A ATOM 21 N LIG 1 -0.767 -0.663 -3.668 0.00 0.00 -0.226 NA BRANCH 13 22 ATOM 22 C LIG 1 -2.317 -0.442 -0.406 0.00 0.00 +0.146 C BRANCH 22 23 ATOM 23 C LIG 1 -3.185 0.665 0.240 0.00 0.00 +0.102 C ATOM 24 N LIG 1 -3.278 0.529 1.712 0.00 0.00 -0.289 N ATOM 25 C LIG 1 -4.197 -0.099 2.526 0.00 0.00 +0.237 C ATOM 26 O LIG 1 -4.085 0.033 3.757 0.00 0.00 -0.274 OA ATOM 27 C LIG 1 -2.329 1.450 2.356 0.00 0.00 +0.183 C ATOM 28 C LIG 1 -1.643 2.199 1.229 0.00 0.00 +0.266 C ATOM 29 F LIG 1 -1.406 3.489 1.533 0.00 0.00 -0.204 F ATOM 30 F LIG 1 -0.460 1.623 0.925 0.00 0.00 -0.204 F ATOM 31 C LIG 1 -2.603 2.075 0.065 0.00 0.00 +0.101 C BRANCH 25 32 ATOM 32 C LIG 1 -5.478 -0.811 2.014 0.00 0.00 +0.162 C BRANCH 32 33 ATOM 33 N LIG 1 -6.550 0.193 1.956 0.00 0.00 -0.302 N ATOM 34 H LIG 1 -6.813 0.561 2.863 0.00 0.00 +0.150 HD ATOM 35 C LIG 1 -6.914 0.929 0.856 0.00 0.00 +0.230 C ATOM 36 O LIG 1 -6.433 0.744 -0.261 0.00 0.00 -0.274 OA BRANCH 35 37 ATOM 37 C LIG 1 -7.931 2.070 1.142 0.00 0.00 +0.137 C ATOM 38 C LIG 1 -9.141 1.615 1.960 0.00 0.00 +0.034 C BRANCH 37 39 ATOM 39 N LIG 1 -8.299 2.757 -0.120 0.00 0.00 -0.309 NA ATOM 40 H LIG 1 -7.443 2.845 -0.675 0.00 0.00 +0.122 HD ATOM 41 C LIG 1 -9.274 2.032 -0.932 0.00 0.00 +0.101 C ENDBRANCH 37 39 ENDBRANCH 35 37 ENDBRANCH 32 33 BRANCH 32 42 ATOM 42 C LIG 1 -5.379 -1.842 0.876 0.00 0.00 +0.012 C ATOM 43 C LIG 1 -4.402 -2.964 1.260 0.00 0.00 +0.009 C ATOM 44 C LIG 1 -6.740 -2.486 0.568 0.00 0.00 +0.009 C ENDBRANCH 32 42 ENDBRANCH 25 32 ENDBRANCH 22 23 ENDBRANCH 13 22 ENDBRANCH 11 12 BRANCH 1 45 ATOM 45 C LIG 1 1.673 0.144 -0.544 0.00 0.00 +0.060 C BRANCH 45 48 ATOM 46 C LIG 1 4.829 0.431 0.243 0.00 0.00 +0.236 C ATOM 47 N LIG 1 4.194 0.060 -0.928 0.00 0.00 -0.291 N ATOM 48 C LIG 1 2.909 0.657 -1.316 0.00 0.00 +0.086 C ATOM 49 C LIG 1 2.846 0.516 -2.843 0.00 0.00 +0.100 C ATOM 50 C LIG 1 3.756 -0.655 -3.154 0.00 0.00 +0.266 C ATOM 51 F LIG 1 3.096 -1.828 -3.119 0.00 0.00 -0.204 F ATOM 52 F LIG 1 4.299 -0.535 -4.384 0.00 0.00 -0.204 F ATOM 53 C LIG 1 4.823 -0.599 -2.073 0.00 0.00 +0.183 C ATOM 54 O LIG 1 4.257 1.119 1.096 0.00 0.00 -0.274 OA BRANCH 46 55 ATOM 55 C LIG 1 6.282 -0.044 0.476 0.00 0.00 +0.159 C BRANCH 55 56 ATOM 56 N LIG 1 6.924 0.918 1.367 0.00 0.00 -0.303 N ATOM 57 H LIG 1 6.312 1.417 2.004 0.00 0.00 +0.149 HD ATOM 58 C LIG 1 8.284 1.100 1.401 0.00 0.00 +0.230 C ATOM 59 O LIG 1 9.045 0.441 0.692 0.00 0.00 -0.274 OA BRANCH 58 60 ATOM 60 C LIG 1 8.786 2.136 2.443 0.00 0.00 +0.137 C ATOM 61 C LIG 1 8.032 3.465 2.377 0.00 0.00 +0.034 C BRANCH 60 62 ATOM 62 N LIG 1 10.259 2.299 2.343 0.00 0.00 -0.309 NA ATOM 63 H LIG 1 10.647 1.359 2.209 0.00 0.00 +0.122 HD ATOM 64 C LIG 1 10.691 3.117 1.212 0.00 0.00 +0.101 C ENDBRANCH 60 62 ENDBRANCH 58 60 ENDBRANCH 55 56 BRANCH 55 66 ATOM 65 C LIG 1 5.913 -1.612 2.480 0.00 0.00 +0.006 C ATOM 66 C LIG 1 6.350 -1.476 1.024 0.00 0.00 +0.028 C ENDBRANCH 55 66 ENDBRANCH 46 55 ENDBRANCH 45 48 ENDBRANCH 1 45 TORSDOF 15