REMARK Name = BDB029148 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.546 -1.735 1.113 0.00 0.00 -0.322 N ATOM 2 C LIG 1 -2.231 -0.711 1.710 0.00 0.00 +0.149 A ATOM 3 C LIG 1 -3.345 -0.437 0.952 0.00 0.00 +0.091 A ATOM 4 C LIG 1 -4.230 0.614 1.404 0.00 0.00 +0.264 A ATOM 5 N LIG 1 -3.850 1.176 2.636 0.00 0.00 -0.292 N ATOM 6 C LIG 1 -2.655 0.813 3.295 0.00 0.00 +0.219 A ATOM 7 C LIG 1 -4.712 2.228 3.161 0.00 0.00 +0.154 C ATOM 8 O LIG 1 -5.204 0.988 0.756 0.00 0.00 -0.267 OA ATOM 9 C LIG 1 -3.346 -1.334 -0.157 0.00 0.00 +0.014 A ATOM 10 N LIG 1 -1.832 -0.106 2.848 0.00 0.00 -0.207 NA ATOM 11 C LIG 1 -2.214 -2.122 -0.022 0.00 0.00 +0.097 A ENDROOT BRANCH 9 12 ATOM 12 C LIG 1 -4.284 -1.488 -1.259 0.00 0.00 -0.013 A ATOM 13 C LIG 1 -4.798 -0.362 -1.909 0.00 0.00 +0.025 A ATOM 14 C LIG 1 -5.746 -0.493 -2.934 0.00 0.00 +0.080 A ATOM 15 C LIG 1 -6.128 -1.771 -3.369 0.00 0.00 +0.147 A ATOM 16 C LIG 1 -5.601 -2.900 -2.733 0.00 0.00 +0.084 A ATOM 17 CL LIG 1 -6.052 -4.498 -3.212 0.00 0.00 -0.080 Cl ATOM 18 C LIG 1 -4.693 -2.760 -1.679 0.00 0.00 +0.032 A BRANCH 14 19 ATOM 19 C LIG 1 -6.349 0.711 -3.558 0.00 0.00 +0.245 C ATOM 20 O LIG 1 -6.873 0.642 -4.664 0.00 0.00 -0.270 OA ATOM 21 N LIG 1 -6.356 1.872 -2.836 0.00 0.00 -0.325 N ATOM 22 H LIG 1 -6.901 2.633 -3.222 0.00 0.00 +0.145 HD ATOM 23 H LIG 1 -6.220 1.875 -1.831 0.00 0.00 +0.145 HD ENDBRANCH 14 19 BRANCH 15 24 ATOM 24 O LIG 1 -7.017 -1.949 -4.400 0.00 0.00 -0.505 OA ATOM 25 H LIG 1 -7.189 -1.077 -4.822 0.00 0.00 +0.292 HD ENDBRANCH 15 24 ENDBRANCH 9 12 BRANCH 6 26 ATOM 26 C LIG 1 -2.315 1.533 4.617 0.00 0.00 +0.451 C ATOM 27 F LIG 1 -3.200 1.218 5.604 0.00 0.00 -0.163 F ATOM 28 F LIG 1 -2.348 2.888 4.490 0.00 0.00 -0.163 F ATOM 29 F LIG 1 -1.081 1.220 5.096 0.00 0.00 -0.163 F ENDBRANCH 6 26 BRANCH 1 30 ATOM 30 C LIG 1 -0.318 -2.330 1.613 0.00 0.00 +0.219 C BRANCH 30 33 ATOM 31 N LIG 1 1.032 -0.312 1.477 0.00 0.00 -0.283 N ATOM 32 H LIG 1 0.261 0.071 2.024 0.00 0.00 +0.155 HD ATOM 33 C LIG 1 0.914 -1.632 1.073 0.00 0.00 +0.237 C ATOM 34 O LIG 1 1.712 -2.242 0.365 0.00 0.00 -0.274 OA BRANCH 31 40 ATOM 35 C LIG 1 4.210 1.203 0.178 0.00 0.00 +0.123 A ATOM 36 N LIG 1 4.051 2.487 0.565 0.00 0.00 -0.239 NA ATOM 37 C LIG 1 2.931 2.828 1.240 0.00 0.00 +0.134 A ATOM 38 C LIG 1 1.921 1.939 1.557 0.00 0.00 +0.080 A ATOM 39 CL LIG 1 0.529 2.507 2.401 0.00 0.00 -0.080 Cl ATOM 40 C LIG 1 2.062 0.610 1.155 0.00 0.00 +0.057 A ATOM 41 C LIG 1 3.221 0.255 0.457 0.00 0.00 +0.068 A BRANCH 35 46 ATOM 42 C LIG 1 7.120 -0.252 -1.565 0.00 0.00 +0.170 C ATOM 43 C LIG 1 7.698 0.962 -0.837 0.00 0.00 +0.213 C ATOM 44 F LIG 1 8.248 0.572 0.349 0.00 0.00 -0.241 F ATOM 45 C LIG 1 6.468 1.833 -0.557 0.00 0.00 +0.146 C ATOM 46 N LIG 1 5.346 0.887 -0.521 0.00 0.00 -0.310 N ATOM 47 C LIG 1 5.808 -0.470 -0.797 0.00 0.00 +0.141 C BRANCH 42 49 ATOM 48 C LIG 1 9.151 -1.276 -2.250 0.00 0.00 +0.194 C ATOM 49 O LIG 1 7.931 -1.424 -1.538 0.00 0.00 -0.375 OA ENDBRANCH 42 49 ENDBRANCH 35 46 ENDBRANCH 31 40 ENDBRANCH 30 33 ENDBRANCH 1 30 TORSDOF 9