REMARK Name = BDB020027 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.302 0.762 -0.809 0.00 0.00 +0.038 A ATOM 2 C LIG 1 -0.566 -0.515 -0.299 0.00 0.00 +0.021 A ATOM 3 C LIG 1 -1.881 -0.988 -0.248 0.00 0.00 -0.013 A ATOM 4 C LIG 1 -2.925 -0.184 -0.724 0.00 0.00 +0.013 A ATOM 5 C LIG 1 -2.671 1.096 -1.242 0.00 0.00 -0.029 A ATOM 6 C LIG 1 -1.349 1.560 -1.283 0.00 0.00 +0.018 A ENDROOT BRANCH 3 7 ATOM 7 C LIG 1 -2.169 -2.294 0.304 0.00 0.00 +0.032 A ATOM 8 C LIG 1 -3.022 -2.687 1.379 0.00 0.00 +0.173 A ATOM 9 N LIG 1 -2.999 -4.027 1.538 0.00 0.00 -0.167 NA ATOM 10 N LIG 1 -2.151 -4.464 0.592 0.00 0.00 -0.273 N ATOM 11 C LIG 1 -1.892 -5.879 0.470 0.00 0.00 +0.172 C ATOM 12 C LIG 1 -1.620 -3.466 -0.168 0.00 0.00 +0.117 A BRANCH 8 13 ATOM 13 C LIG 1 -3.841 -1.774 2.252 0.00 0.00 +0.437 C ATOM 14 F LIG 1 -3.093 -0.758 2.767 0.00 0.00 -0.164 F ATOM 15 F LIG 1 -4.854 -1.181 1.557 0.00 0.00 -0.164 F ATOM 16 F LIG 1 -4.419 -2.400 3.312 0.00 0.00 -0.164 F ENDBRANCH 8 13 ENDBRANCH 3 7 BRANCH 1 19 ATOM 17 N LIG 1 1.894 0.970 0.190 0.00 0.00 -0.303 N ATOM 18 H LIG 1 1.478 0.577 1.022 0.00 0.00 +0.150 HD ATOM 19 C LIG 1 1.084 1.289 -0.876 0.00 0.00 +0.245 C ATOM 20 O LIG 1 1.436 1.972 -1.829 0.00 0.00 -0.270 OA BRANCH 17 21 ATOM 21 C LIG 1 3.248 1.501 0.305 0.00 0.00 +0.125 C BRANCH 21 28 ATOM 22 C LIG 1 4.927 -2.600 -2.184 0.00 0.00 +0.047 C ATOM 23 C LIG 1 5.083 -1.179 -1.742 0.00 0.00 -0.012 A ATOM 24 C LIG 1 6.168 -0.420 -2.165 0.00 0.00 +0.144 A ATOM 25 F LIG 1 7.113 -0.956 -2.949 0.00 0.00 -0.204 F ATOM 26 C LIG 1 6.266 0.898 -1.763 0.00 0.00 +0.149 A ATOM 27 N LIG 1 5.354 1.513 -0.974 0.00 0.00 -0.255 NA ATOM 28 C LIG 1 4.270 0.786 -0.580 0.00 0.00 +0.062 A ATOM 29 C LIG 1 4.115 -0.557 -0.944 0.00 0.00 +0.031 A ENDBRANCH 21 28 BRANCH 21 30 ATOM 30 C LIG 1 3.607 1.508 1.779 0.00 0.00 +0.015 C ATOM 31 C LIG 1 4.959 1.137 2.348 0.00 0.00 +0.006 C ATOM 32 C LIG 1 3.780 0.231 2.575 0.00 0.00 +0.006 C ENDBRANCH 21 30 ENDBRANCH 17 21 ENDBRANCH 1 19 BRANCH 5 33 ATOM 33 C LIG 1 -3.809 1.977 -1.708 0.00 0.00 +0.142 C BRANCH 33 34 ATOM 34 N LIG 1 -4.298 2.828 -0.640 0.00 0.00 -0.305 N ATOM 35 C LIG 1 -3.747 4.044 -0.368 0.00 0.00 +0.149 C ATOM 36 N LIG 1 -2.892 4.710 -1.049 0.00 0.00 -0.280 NA ATOM 37 H LIG 1 -2.716 5.579 -0.534 0.00 0.00 +0.189 HD ATOM 38 S LIG 1 -4.350 4.715 1.131 0.00 0.00 -0.089 S ATOM 39 C LIG 1 -5.629 3.425 1.255 0.00 0.00 +0.096 C ATOM 40 C LIG 1 -5.069 2.251 0.453 0.00 0.00 +0.118 C ENDBRANCH 33 34 ENDBRANCH 5 33 TORSDOF 8