REMARK Name = BDB043561 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.945 0.360 -0.684 0.00 0.00 -0.288 N ATOM 2 C LIG 1 -0.259 1.232 0.301 0.00 0.00 +0.114 C ATOM 3 C LIG 1 1.142 1.656 -0.228 0.00 0.00 +0.045 C ATOM 4 C LIG 1 1.916 0.509 -0.911 0.00 0.00 +0.026 C ATOM 5 C LIG 1 1.257 -0.884 -0.865 0.00 0.00 +0.051 C ATOM 6 C LIG 1 1.439 -1.592 0.490 0.00 0.00 +0.021 C ATOM 7 C LIG 1 -0.250 -0.756 -1.178 0.00 0.00 +0.223 C ATOM 8 O LIG 1 -0.812 -1.622 -1.849 0.00 0.00 -0.275 OA ENDROOT BRANCH 2 9 ATOM 9 C LIG 1 -1.053 2.458 0.767 0.00 0.00 -0.024 A ATOM 10 C LIG 1 -1.337 3.535 -0.092 0.00 0.00 +0.045 A ATOM 11 C LIG 1 -2.045 4.642 0.374 0.00 0.00 +0.142 A ATOM 12 F LIG 1 -2.303 5.644 -0.480 0.00 0.00 -0.204 F ATOM 13 C LIG 1 -2.477 4.704 1.695 0.00 0.00 +0.076 A ATOM 14 CL LIG 1 -3.353 6.069 2.271 0.00 0.00 -0.081 Cl ATOM 15 C LIG 1 -2.200 3.650 2.563 0.00 0.00 +0.023 A ATOM 16 C LIG 1 -1.491 2.536 2.102 0.00 0.00 +0.007 A ENDBRANCH 2 9 BRANCH 3 17 ATOM 17 C LIG 1 1.997 2.363 0.821 0.00 0.00 -0.041 A ATOM 18 C LIG 1 2.426 1.713 1.988 0.00 0.00 +0.024 A ATOM 19 C LIG 1 3.196 2.394 2.934 0.00 0.00 +0.041 A ATOM 20 CL LIG 1 3.706 1.582 4.362 0.00 0.00 -0.084 Cl ATOM 21 C LIG 1 3.551 3.726 2.735 0.00 0.00 +0.020 A ATOM 22 C LIG 1 3.136 4.382 1.578 0.00 0.00 +0.002 A ATOM 23 C LIG 1 2.367 3.706 0.628 0.00 0.00 +0.004 A ENDBRANCH 3 17 BRANCH 1 24 ATOM 24 C LIG 1 -2.422 0.412 -0.866 0.00 0.00 +0.101 C BRANCH 24 25 ATOM 25 C LIG 1 -2.842 0.157 -2.306 0.00 0.00 +0.011 C ATOM 26 C LIG 1 -4.183 0.655 -2.803 0.00 0.00 +0.006 C ATOM 27 C LIG 1 -3.911 -0.819 -2.745 0.00 0.00 +0.006 C ENDBRANCH 24 25 BRANCH 24 28 ATOM 28 C LIG 1 -3.287 -0.203 0.240 0.00 0.00 +0.189 C BRANCH 28 29 ATOM 29 S LIG 1 -2.896 -1.852 0.775 0.00 0.00 -0.024 S ATOM 30 O LIG 1 -1.601 -1.798 1.432 0.00 0.00 -0.174 OA ATOM 31 O LIG 1 -3.145 -2.782 -0.306 0.00 0.00 -0.174 OA BRANCH 29 33 ATOM 32 C LIG 1 -4.002 -1.252 3.252 0.00 0.00 +0.035 C ATOM 33 C LIG 1 -4.124 -2.241 2.083 0.00 0.00 +0.080 C ATOM 34 C LIG 1 -3.829 -3.662 2.598 0.00 0.00 +0.035 C ATOM 35 C LIG 1 -5.549 -2.202 1.514 0.00 0.00 +0.035 C ENDBRANCH 29 33 ENDBRANCH 28 29 ENDBRANCH 24 28 ENDBRANCH 1 24 BRANCH 5 36 ATOM 36 C LIG 1 1.847 -1.799 -1.990 0.00 0.00 +0.078 C BRANCH 36 37 ATOM 37 C LIG 1 3.337 -2.017 -1.988 0.00 0.00 +0.080 A ATOM 38 S LIG 1 4.053 -2.871 -3.304 0.00 0.00 -0.071 S ATOM 39 C LIG 1 5.597 -2.699 -2.580 0.00 0.00 +0.089 A ATOM 40 C LIG 1 5.467 -2.012 -1.392 0.00 0.00 +0.128 A ATOM 41 N LIG 1 4.186 -1.625 -1.062 0.00 0.00 -0.252 NA BRANCH 39 42 ATOM 42 C LIG 1 6.831 -3.246 -3.211 0.00 0.00 +0.375 C ATOM 43 F LIG 1 6.577 -4.353 -3.969 0.00 0.00 -0.187 F ATOM 44 F LIG 1 7.699 -3.689 -2.238 0.00 0.00 -0.187 F BRANCH 42 45 ATOM 45 C LIG 1 7.537 -2.152 -4.038 0.00 0.00 +0.380 C ATOM 46 O LIG 1 7.016 -1.409 -4.860 0.00 0.00 -0.244 OA BRANCH 45 47 ATOM 47 O LIG 1 8.880 -2.086 -3.773 0.00 0.00 -0.476 OA ATOM 48 H LIG 1 9.155 -2.755 -3.106 0.00 0.00 +0.295 HD ENDBRANCH 45 47 ENDBRANCH 42 45 ENDBRANCH 39 42 ENDBRANCH 36 37 ENDBRANCH 5 36 TORSDOF 12