REMARK Name = BDB051928 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.812 -1.138 -1.350 0.00 0.00 +0.035 C ATOM 2 C LIG 1 -2.736 -2.055 -2.205 0.00 0.00 +0.089 C ATOM 3 N LIG 1 -2.541 -3.391 -1.650 0.00 0.00 -0.306 NA ATOM 4 H LIG 1 -2.742 -3.384 -0.651 0.00 0.00 +0.123 HD ATOM 5 C LIG 1 -1.095 -3.583 -1.925 0.00 0.00 +0.059 C ATOM 6 C LIG 1 -1.129 -4.562 -3.052 0.00 0.00 +0.019 C ATOM 7 C LIG 1 -2.036 -3.813 -4.131 0.00 0.00 +0.003 C ATOM 8 C LIG 1 -0.375 -3.154 -0.671 0.00 0.00 +0.055 C ATOM 9 C LIG 1 -2.445 -2.295 -3.746 0.00 0.00 +0.024 C ATOM 10 C LIG 1 -0.768 -1.621 -0.590 0.00 0.00 -0.029 C ENDROOT BRANCH 10 11 ATOM 11 C LIG 1 0.136 -0.789 0.227 0.00 0.00 -0.021 A ATOM 12 C LIG 1 0.790 0.323 -0.318 0.00 0.00 +0.008 A ATOM 13 C LIG 1 1.642 1.106 0.467 0.00 0.00 +0.004 A ATOM 14 C LIG 1 1.863 0.787 1.812 0.00 0.00 -0.047 A ATOM 15 C LIG 1 1.225 -0.336 2.353 0.00 0.00 +0.004 A ATOM 16 C LIG 1 0.374 -1.119 1.566 0.00 0.00 +0.008 A BRANCH 14 17 ATOM 17 C LIG 1 2.777 1.635 2.664 0.00 0.00 +0.038 C BRANCH 17 18 ATOM 18 C LIG 1 4.104 0.959 3.007 0.00 0.00 +0.046 C BRANCH 18 19 ATOM 19 C LIG 1 5.000 0.746 1.787 0.00 0.00 +0.229 C BRANCH 19 20 ATOM 20 O LIG 1 6.255 0.229 2.256 0.00 0.00 -0.488 OA BRANCH 20 21 ATOM 21 C LIG 1 7.252 0.430 1.333 0.00 0.00 +0.177 A ATOM 22 C LIG 1 7.768 -0.640 0.598 0.00 0.00 +0.120 A ATOM 23 CL LIG 1 7.125 -2.233 0.773 0.00 0.00 -0.077 Cl ATOM 24 C LIG 1 8.819 -0.410 -0.296 0.00 0.00 +0.145 A ATOM 25 F LIG 1 9.328 -1.416 -1.025 0.00 0.00 -0.204 F ATOM 26 C LIG 1 9.369 0.866 -0.456 0.00 0.00 +0.043 A ATOM 27 C LIG 1 8.867 1.931 0.293 0.00 0.00 +0.045 A ATOM 28 C LIG 1 7.819 1.704 1.185 0.00 0.00 +0.166 A ATOM 29 F LIG 1 7.354 2.736 1.907 0.00 0.00 -0.202 F ENDBRANCH 20 21 ENDBRANCH 19 20 ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 14 17 ENDBRANCH 10 11 BRANCH 1 31 ATOM 30 O LIG 1 -1.845 0.906 -2.459 0.00 0.00 -0.270 OA ATOM 31 C LIG 1 -2.185 0.298 -1.444 0.00 0.00 +0.245 C ATOM 32 N LIG 1 -2.910 0.866 -0.393 0.00 0.00 -0.290 N BRANCH 32 33 ATOM 33 C LIG 1 -3.080 0.229 0.898 0.00 0.00 +0.077 C ATOM 34 C LIG 1 -3.797 -1.088 1.088 0.00 0.00 +0.024 C ATOM 35 C LIG 1 -4.415 0.169 1.607 0.00 0.00 +0.024 C ENDBRANCH 32 33 BRANCH 32 36 ATOM 36 C LIG 1 -3.053 2.326 -0.440 0.00 0.00 +0.145 C BRANCH 36 37 ATOM 37 C LIG 1 -4.442 2.844 -0.136 0.00 0.00 -0.010 A ATOM 38 C LIG 1 -5.534 2.650 -1.009 0.00 0.00 +0.064 A ATOM 39 CL LIG 1 -5.315 1.790 -2.503 0.00 0.00 -0.082 Cl ATOM 40 C LIG 1 -6.800 3.154 -0.665 0.00 0.00 +0.060 A ATOM 41 CL LIG 1 -8.191 2.951 -1.677 0.00 0.00 -0.082 Cl ATOM 42 C LIG 1 -6.980 3.854 0.532 0.00 0.00 +0.021 A ATOM 43 C LIG 1 -5.906 4.056 1.395 0.00 0.00 +0.002 A ATOM 44 C LIG 1 -4.648 3.559 1.062 0.00 0.00 +0.007 A ENDBRANCH 36 37 ENDBRANCH 32 36 ENDBRANCH 1 31 TORSDOF 10