REMARK Name = BDB051932 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.002 1.581 -1.246 0.00 0.00 +0.037 C ATOM 2 C LIG 1 -4.347 2.085 -1.837 0.00 0.00 +0.111 C ATOM 3 N LIG 1 -4.247 1.727 -3.245 0.00 0.00 -0.303 NA ATOM 4 H LIG 1 -5.130 1.877 -3.742 0.00 0.00 +0.123 HD ATOM 5 C LIG 1 -3.116 2.573 -3.688 0.00 0.00 +0.079 C ATOM 6 C LIG 1 -3.694 3.600 -4.596 0.00 0.00 +0.185 C ATOM 7 S LIG 1 -4.911 4.420 -3.414 0.00 0.00 -0.028 S ATOM 8 O LIG 1 -4.537 5.817 -3.291 0.00 0.00 -0.174 OA ATOM 9 O LIG 1 -6.245 4.057 -3.863 0.00 0.00 -0.174 OA ATOM 10 C LIG 1 -1.922 1.659 -3.570 0.00 0.00 +0.056 C ATOM 11 C LIG 1 -4.666 3.615 -1.741 0.00 0.00 +0.189 C ATOM 12 C LIG 1 -1.890 1.340 -2.021 0.00 0.00 -0.029 C ENDROOT BRANCH 12 13 ATOM 13 C LIG 1 -0.569 0.929 -1.512 0.00 0.00 -0.021 A ATOM 14 C LIG 1 0.088 1.677 -0.528 0.00 0.00 +0.008 A ATOM 15 C LIG 1 1.375 1.328 -0.105 0.00 0.00 +0.004 A ATOM 16 C LIG 1 2.033 0.227 -0.664 0.00 0.00 -0.047 A ATOM 17 C LIG 1 1.376 -0.526 -1.644 0.00 0.00 +0.004 A ATOM 18 C LIG 1 0.092 -0.171 -2.070 0.00 0.00 +0.008 A BRANCH 16 19 ATOM 19 C LIG 1 3.432 -0.135 -0.226 0.00 0.00 +0.038 C BRANCH 19 20 ATOM 20 C LIG 1 3.444 -0.836 1.135 0.00 0.00 +0.046 C BRANCH 20 21 ATOM 21 C LIG 1 4.863 -1.161 1.590 0.00 0.00 +0.229 C BRANCH 21 22 ATOM 22 O LIG 1 5.429 -2.116 0.685 0.00 0.00 -0.488 OA BRANCH 22 23 ATOM 23 C LIG 1 6.736 -2.378 1.009 0.00 0.00 +0.177 A ATOM 24 C LIG 1 7.084 -3.549 1.689 0.00 0.00 +0.120 A ATOM 25 CL LIG 1 5.879 -4.673 2.205 0.00 0.00 -0.077 Cl ATOM 26 C LIG 1 8.428 -3.803 1.966 0.00 0.00 +0.145 A ATOM 27 F LIG 1 8.793 -4.906 2.639 0.00 0.00 -0.204 F ATOM 28 C LIG 1 9.427 -2.918 1.558 0.00 0.00 +0.043 A ATOM 29 C LIG 1 9.081 -1.759 0.866 0.00 0.00 +0.045 A ATOM 30 C LIG 1 7.741 -1.500 0.592 0.00 0.00 +0.166 A ATOM 31 F LIG 1 7.424 -0.381 -0.075 0.00 0.00 -0.202 F ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 19 20 ENDBRANCH 16 19 ENDBRANCH 12 13 BRANCH 1 33 ATOM 32 O LIG 1 -2.815 2.349 0.950 0.00 0.00 -0.270 OA ATOM 33 C LIG 1 -3.048 1.382 0.227 0.00 0.00 +0.245 C ATOM 34 N LIG 1 -3.422 0.121 0.688 0.00 0.00 -0.290 N BRANCH 34 35 ATOM 35 C LIG 1 -3.874 -0.946 -0.183 0.00 0.00 +0.077 C ATOM 36 C LIG 1 -3.811 -2.408 0.185 0.00 0.00 +0.024 C ATOM 37 C LIG 1 -2.898 -1.864 -0.868 0.00 0.00 +0.024 C ENDBRANCH 34 35 BRANCH 34 38 ATOM 38 C LIG 1 -3.659 -0.028 2.128 0.00 0.00 +0.145 C BRANCH 38 39 ATOM 39 C LIG 1 -2.510 -0.621 2.926 0.00 0.00 -0.010 A ATOM 40 C LIG 1 -2.705 -1.038 4.262 0.00 0.00 +0.064 A ATOM 41 CL LIG 1 -4.271 -0.868 4.999 0.00 0.00 -0.082 Cl ATOM 42 C LIG 1 -1.638 -1.582 4.998 0.00 0.00 +0.060 A ATOM 43 CL LIG 1 -1.811 -2.122 6.634 0.00 0.00 -0.082 Cl ATOM 44 C LIG 1 -0.374 -1.705 4.418 0.00 0.00 +0.021 A ATOM 45 C LIG 1 -0.167 -1.283 3.110 0.00 0.00 +0.002 A ATOM 46 C LIG 1 -1.221 -0.741 2.376 0.00 0.00 +0.007 A ENDBRANCH 38 39 ENDBRANCH 34 38 ENDBRANCH 1 33 TORSDOF 10