REMARK Name = BDB040820 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.775 0.125 -1.866 0.00 0.00 +0.401 C ATOM 2 N LIG 1 0.426 -0.268 -2.376 0.00 0.00 -0.275 N ATOM 3 H LIG 1 0.429 -1.188 -2.796 0.00 0.00 +0.152 HD ATOM 4 O LIG 1 -0.993 1.203 -1.336 0.00 0.00 -0.226 OA ENDROOT BRANCH 2 5 ATOM 5 C LIG 1 1.612 0.605 -2.377 0.00 0.00 +0.111 C ATOM 6 C LIG 1 2.172 0.976 -0.989 0.00 0.00 +0.129 C ATOM 7 N LIG 1 3.480 0.713 -1.527 0.00 0.00 -0.326 N ATOM 8 C LIG 1 2.958 -0.117 -2.577 0.00 0.00 +0.129 C BRANCH 7 9 ATOM 9 C LIG 1 4.676 0.528 -0.808 0.00 0.00 +0.035 A ATOM 10 C LIG 1 5.750 -0.173 -1.365 0.00 0.00 +0.062 A ATOM 11 C LIG 1 6.940 -0.339 -0.654 0.00 0.00 +0.132 A ATOM 12 F LIG 1 7.943 -0.997 -1.250 0.00 0.00 -0.205 F ATOM 13 C LIG 1 7.109 0.181 0.629 0.00 0.00 +0.035 A ATOM 14 C LIG 1 6.038 0.897 1.165 0.00 0.00 +0.132 A ATOM 15 F LIG 1 6.153 1.449 2.382 0.00 0.00 -0.205 F ATOM 16 C LIG 1 4.842 1.073 0.468 0.00 0.00 +0.062 A BRANCH 13 17 ATOM 17 C LIG 1 8.387 0.031 1.427 0.00 0.00 +0.111 C ATOM 18 C LIG 1 9.053 -1.329 1.268 0.00 0.00 +0.227 C ATOM 19 O LIG 1 8.546 -2.366 1.692 0.00 0.00 -0.275 OA ATOM 20 N LIG 1 10.246 -1.366 0.587 0.00 0.00 -0.256 N ATOM 21 H LIG 1 10.651 -2.285 0.468 0.00 0.00 +0.157 HD ATOM 22 C LIG 1 10.816 -0.370 -0.165 0.00 0.00 +0.219 C ATOM 23 O LIG 1 11.784 -0.597 -0.885 0.00 0.00 -0.275 OA ATOM 24 C LIG 1 10.153 0.984 -0.111 0.00 0.00 +0.097 C ATOM 25 C LIG 1 9.383 1.170 1.186 0.00 0.00 +0.027 C ENDBRANCH 13 17 ENDBRANCH 7 9 ENDBRANCH 2 5 BRANCH 1 26 ATOM 26 O LIG 1 -1.677 -0.870 -2.035 0.00 0.00 -0.444 OA BRANCH 26 29 ATOM 27 C LIG 1 -4.809 -0.309 -1.022 0.00 0.00 +0.058 C ATOM 28 C LIG 1 -4.174 -1.591 -1.646 0.00 0.00 +0.064 C ATOM 29 C LIG 1 -2.985 -0.584 -1.599 0.00 0.00 +0.118 C ATOM 30 C LIG 1 -3.491 -0.206 -0.182 0.00 0.00 +0.064 C ATOM 31 C LIG 1 -3.983 0.457 -2.139 0.00 0.00 +0.064 C BRANCH 27 33 ATOM 32 N LIG 1 -6.772 -0.418 0.530 0.00 0.00 -0.274 N ATOM 33 C LIG 1 -6.245 -0.021 -0.713 0.00 0.00 +0.226 C ATOM 34 O LIG 1 -6.914 0.594 -1.560 0.00 0.00 -0.275 OA ATOM 35 C LIG 1 -5.997 -1.210 1.476 0.00 0.00 +0.138 C BRANCH 32 38 ATOM 36 C LIG 1 -7.605 0.711 3.205 0.00 0.00 +0.045 C ATOM 37 C LIG 1 -8.563 0.276 2.129 0.00 0.00 -0.029 A ATOM 38 C LIG 1 -8.151 -0.181 0.856 0.00 0.00 +0.039 A ATOM 39 C LIG 1 -9.136 -0.451 -0.111 0.00 0.00 +0.024 A ATOM 40 C LIG 1 -10.495 -0.315 0.176 0.00 0.00 +0.002 A ATOM 41 C LIG 1 -10.898 0.093 1.440 0.00 0.00 +0.000 A ATOM 42 C LIG 1 -9.940 0.386 2.409 0.00 0.00 +0.005 A ENDBRANCH 32 38 ENDBRANCH 27 33 ENDBRANCH 26 29 ENDBRANCH 1 26 TORSDOF 7