REMARK Name = BDB020058 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.194 -1.205 0.453 0.00 0.00 +0.038 A ATOM 2 C LIG 1 -1.426 -1.742 0.066 0.00 0.00 +0.021 A ATOM 3 C LIG 1 -2.628 -1.181 0.518 0.00 0.00 -0.013 A ATOM 4 C LIG 1 -2.559 -0.081 1.392 0.00 0.00 +0.014 A ATOM 5 C LIG 1 -1.329 0.470 1.796 0.00 0.00 -0.026 A ATOM 6 C LIG 1 -0.144 -0.110 1.324 0.00 0.00 +0.018 A ENDROOT BRANCH 3 7 ATOM 7 C LIG 1 -3.928 -1.723 0.082 0.00 0.00 +0.024 A ATOM 8 C LIG 1 -4.904 -0.928 -0.557 0.00 0.00 +0.137 A ATOM 9 C LIG 1 -6.151 -1.451 -0.910 0.00 0.00 +0.084 A ATOM 10 C LIG 1 -6.415 -2.792 -0.672 0.00 0.00 +0.127 A ATOM 11 F LIG 1 -7.603 -3.301 -1.021 0.00 0.00 -0.205 F ATOM 12 C LIG 1 -5.466 -3.614 -0.078 0.00 0.00 +0.039 A ATOM 13 C LIG 1 -4.232 -3.080 0.301 0.00 0.00 +0.015 A BRANCH 8 14 ATOM 14 O LIG 1 -4.674 0.406 -0.784 0.00 0.00 -0.434 OA BRANCH 14 15 ATOM 15 C LIG 1 -4.244 0.619 -2.124 0.00 0.00 +0.541 C ATOM 16 F LIG 1 -2.972 0.172 -2.266 0.00 0.00 -0.166 F ATOM 17 F LIG 1 -4.207 1.960 -2.329 0.00 0.00 -0.166 F ENDBRANCH 14 15 ENDBRANCH 8 14 ENDBRANCH 3 7 BRANCH 1 20 ATOM 18 N LIG 1 2.082 -0.982 -0.342 0.00 0.00 -0.304 N ATOM 19 H LIG 1 1.924 0.013 -0.328 0.00 0.00 +0.150 HD ATOM 20 C LIG 1 1.045 -1.840 -0.066 0.00 0.00 +0.245 C ATOM 21 O LIG 1 1.083 -3.051 -0.245 0.00 0.00 -0.270 OA BRANCH 18 22 ATOM 22 C LIG 1 3.336 -1.439 -0.905 0.00 0.00 +0.107 C BRANCH 22 29 ATOM 23 C LIG 1 6.169 2.713 -0.110 0.00 0.00 +0.047 C ATOM 24 C LIG 1 5.816 1.292 0.207 0.00 0.00 -0.015 A ATOM 25 C LIG 1 6.548 0.583 1.161 0.00 0.00 +0.126 A ATOM 26 F LIG 1 7.552 1.185 1.814 0.00 0.00 -0.205 F ATOM 27 C LIG 1 6.256 -0.744 1.455 0.00 0.00 +0.039 A ATOM 28 C LIG 1 5.221 -1.390 0.780 0.00 0.00 +0.008 A ATOM 29 C LIG 1 4.478 -0.715 -0.204 0.00 0.00 -0.027 A ATOM 30 C LIG 1 4.784 0.633 -0.476 0.00 0.00 +0.011 A ENDBRANCH 22 29 BRANCH 22 31 ATOM 31 C LIG 1 3.414 -1.238 -2.405 0.00 0.00 +0.014 C ATOM 32 C LIG 1 2.568 -0.246 -3.176 0.00 0.00 +0.006 C ATOM 33 C LIG 1 2.311 -1.720 -3.322 0.00 0.00 +0.006 C ENDBRANCH 22 31 ENDBRANCH 18 22 ENDBRANCH 1 20 BRANCH 5 34 ATOM 34 C LIG 1 -1.284 1.647 2.749 0.00 0.00 +0.161 C BRANCH 34 35 ATOM 35 N LIG 1 -2.053 2.769 2.259 0.00 0.00 -0.295 N ATOM 36 C LIG 1 -3.292 3.168 2.715 0.00 0.00 +0.296 A ATOM 37 N LIG 1 -4.034 2.706 3.655 0.00 0.00 -0.250 NA ATOM 38 H LIG 1 -3.584 1.911 4.103 0.00 0.00 +0.191 HD ATOM 39 O LIG 1 -3.747 4.258 1.981 0.00 0.00 -0.431 OA ATOM 40 C LIG 1 -2.704 4.440 1.069 0.00 0.00 +0.217 A ATOM 41 C LIG 1 -1.706 3.579 1.216 0.00 0.00 +0.129 A ENDBRANCH 34 35 ENDBRANCH 5 34 TORSDOF 9