REMARK Name = BDB050126 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.076 -5.036 -2.245 0.00 0.00 +0.109 C ATOM 2 C LIG 1 -2.744 -5.453 -0.834 0.00 0.00 +0.213 C ATOM 3 N LIG 1 -3.349 -4.755 0.192 0.00 0.00 -0.298 N ATOM 4 C LIG 1 -4.328 -3.668 0.024 0.00 0.00 +0.131 C ATOM 5 C LIG 1 -4.086 -2.513 1.038 0.00 0.00 +0.107 C ATOM 6 N LIG 1 -4.129 -3.046 2.428 0.00 0.00 -0.303 NA ATOM 7 H LIG 1 -3.986 -2.270 3.074 0.00 0.00 +0.123 HD ATOM 8 C LIG 1 -3.009 -4.009 2.576 0.00 0.00 +0.076 C ATOM 9 C LIG 1 -1.648 -3.276 2.448 0.00 0.00 +0.056 C ATOM 10 C LIG 1 -1.620 -2.203 1.376 0.00 0.00 -0.029 C ATOM 11 C LIG 1 -2.763 -1.831 0.756 0.00 0.00 +0.037 C ATOM 12 C LIG 1 -3.142 -5.188 1.575 0.00 0.00 +0.126 C ATOM 13 O LIG 1 -1.952 -6.372 -0.633 0.00 0.00 -0.276 OA ENDROOT BRANCH 10 14 ATOM 14 C LIG 1 -0.291 -1.662 1.045 0.00 0.00 -0.021 A ATOM 15 C LIG 1 0.261 -1.873 -0.223 0.00 0.00 +0.012 A ATOM 16 C LIG 1 1.521 -1.362 -0.539 0.00 0.00 +0.046 A ATOM 17 C LIG 1 2.230 -0.612 0.398 0.00 0.00 +0.121 A ATOM 18 C LIG 1 1.706 -0.431 1.678 0.00 0.00 +0.046 A ATOM 19 C LIG 1 0.453 -0.960 2.001 0.00 0.00 +0.012 A BRANCH 17 20 ATOM 20 O LIG 1 3.438 -0.126 -0.020 0.00 0.00 -0.489 OA BRANCH 20 21 ATOM 21 C LIG 1 3.782 1.154 0.523 0.00 0.00 +0.270 C BRANCH 21 22 ATOM 22 C LIG 1 4.796 1.819 -0.405 0.00 0.00 +0.270 C BRANCH 22 23 ATOM 23 O LIG 1 5.005 3.150 0.046 0.00 0.00 -0.484 OA BRANCH 23 24 ATOM 24 C LIG 1 5.762 3.994 -0.725 0.00 0.00 +0.177 A ATOM 25 C LIG 1 5.870 5.317 -0.269 0.00 0.00 +0.120 A ATOM 26 CL LIG 1 5.101 5.822 1.196 0.00 0.00 -0.077 Cl ATOM 27 C LIG 1 6.610 6.255 -0.994 0.00 0.00 +0.145 A ATOM 28 F LIG 1 6.721 7.521 -0.564 0.00 0.00 -0.204 F ATOM 29 C LIG 1 7.255 5.900 -2.174 0.00 0.00 +0.043 A ATOM 30 C LIG 1 7.163 4.591 -2.632 0.00 0.00 +0.045 A ATOM 31 C LIG 1 6.428 3.650 -1.907 0.00 0.00 +0.166 A ATOM 32 F LIG 1 6.386 2.404 -2.398 0.00 0.00 -0.202 F ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 17 20 ENDBRANCH 10 14 BRANCH 11 33 ATOM 33 C LIG 1 -2.831 -0.791 -0.309 0.00 0.00 +0.245 C ATOM 34 N LIG 1 -2.770 0.544 0.084 0.00 0.00 -0.290 N ATOM 35 O LIG 1 -2.987 -1.159 -1.475 0.00 0.00 -0.270 OA BRANCH 34 36 ATOM 36 C LIG 1 -2.611 0.987 1.451 0.00 0.00 +0.077 C ATOM 37 C LIG 1 -3.622 0.669 2.526 0.00 0.00 +0.024 C ATOM 38 C LIG 1 -3.470 2.076 2.050 0.00 0.00 +0.024 C ENDBRANCH 34 36 BRANCH 34 39 ATOM 39 C LIG 1 -2.708 1.567 -0.968 0.00 0.00 +0.145 C BRANCH 39 40 ATOM 40 C LIG 1 -1.295 1.917 -1.392 0.00 0.00 -0.010 A ATOM 41 C LIG 1 -0.581 3.025 -0.892 0.00 0.00 +0.064 A ATOM 42 CL LIG 1 -1.314 4.097 0.260 0.00 0.00 -0.082 Cl ATOM 43 C LIG 1 0.727 3.279 -1.345 0.00 0.00 +0.060 A ATOM 44 CL LIG 1 1.673 4.612 -0.771 0.00 0.00 -0.082 Cl ATOM 45 C LIG 1 1.323 2.447 -2.297 0.00 0.00 +0.021 A ATOM 46 C LIG 1 0.628 1.351 -2.792 0.00 0.00 +0.002 A ATOM 47 C LIG 1 -0.664 1.086 -2.340 0.00 0.00 +0.007 A ENDBRANCH 39 40 ENDBRANCH 34 39 ENDBRANCH 11 33 TORSDOF 10