REMARK Name = BDB011900 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.594 0.217 0.137 0.00 0.00 +0.237 C ATOM 2 N LIG 1 0.288 -0.835 0.117 0.00 0.00 -0.280 N ATOM 3 C LIG 1 1.595 -0.719 0.796 0.00 0.00 +0.193 C ATOM 4 C LIG 1 2.067 -2.145 0.870 0.00 0.00 -0.014 A ATOM 5 C LIG 1 1.182 -2.983 0.181 0.00 0.00 -0.025 A ATOM 6 C LIG 1 1.403 -4.348 0.104 0.00 0.00 +0.005 A ATOM 7 C LIG 1 2.533 -4.871 0.736 0.00 0.00 +0.000 A ATOM 8 C LIG 1 3.421 -4.031 1.427 0.00 0.00 +0.000 A ATOM 9 C LIG 1 3.192 -2.655 1.498 0.00 0.00 +0.006 A ATOM 10 C LIG 1 0.065 -2.186 -0.406 0.00 0.00 +0.144 C ATOM 11 O LIG 1 -0.300 1.269 0.719 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 12 ATOM 12 C LIG 1 2.533 0.190 -0.036 0.00 0.00 +0.242 C ATOM 13 N LIG 1 2.413 1.529 0.323 0.00 0.00 -0.281 N ATOM 14 H LIG 1 1.500 1.777 0.704 0.00 0.00 +0.155 HD ATOM 15 O LIG 1 3.198 -0.227 -0.982 0.00 0.00 -0.273 OA BRANCH 13 16 ATOM 16 C LIG 1 3.225 2.581 -0.163 0.00 0.00 +0.072 A ATOM 17 C LIG 1 4.576 2.386 -0.498 0.00 0.00 +0.145 A ATOM 18 F LIG 1 5.181 1.209 -0.284 0.00 0.00 -0.204 F ATOM 19 C LIG 1 5.365 3.432 -0.972 0.00 0.00 +0.040 A ATOM 20 C LIG 1 4.821 4.704 -1.102 0.00 0.00 +0.003 A ATOM 21 C LIG 1 3.493 4.928 -0.740 0.00 0.00 +0.005 A ATOM 22 C LIG 1 2.684 3.881 -0.259 0.00 0.00 -0.026 A ATOM 23 C LIG 1 1.255 4.187 0.102 0.00 0.00 +0.046 C ENDBRANCH 13 16 ENDBRANCH 3 12 BRANCH 1 24 ATOM 24 C LIG 1 -1.934 0.082 -0.623 0.00 0.00 +0.162 C BRANCH 24 26 ATOM 25 C LIG 1 -3.820 0.130 1.127 0.00 0.00 +0.230 C ATOM 26 N LIG 1 -2.947 0.700 0.244 0.00 0.00 -0.302 N ATOM 27 H LIG 1 -2.844 1.697 0.411 0.00 0.00 +0.150 HD ATOM 28 O LIG 1 -4.461 0.875 1.870 0.00 0.00 -0.274 OA BRANCH 25 29 ATOM 29 C LIG 1 -3.945 -1.408 1.180 0.00 0.00 +0.137 C ATOM 30 C LIG 1 -5.337 -1.830 1.655 0.00 0.00 +0.034 C BRANCH 29 32 ATOM 31 C LIG 1 -2.989 -1.789 3.424 0.00 0.00 +0.101 C ATOM 32 N LIG 1 -2.839 -1.985 1.984 0.00 0.00 -0.309 NA ATOM 33 H LIG 1 -1.963 -1.544 1.711 0.00 0.00 +0.122 HD ENDBRANCH 29 32 ENDBRANCH 25 29 ENDBRANCH 24 26 BRANCH 24 34 ATOM 34 C LIG 1 -1.867 0.833 -1.976 0.00 0.00 +0.012 C ATOM 35 C LIG 1 -3.221 0.792 -2.697 0.00 0.00 +0.009 C ATOM 36 C LIG 1 -0.793 0.268 -2.910 0.00 0.00 +0.009 C ENDBRANCH 24 34 ENDBRANCH 1 24 TORSDOF 7