REMARK Name = BDB005506 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.680 1.499 0.040 0.00 0.00 +0.149 A ATOM 2 N LIG 1 1.146 0.315 0.579 0.00 0.00 -0.322 N ATOM 3 C LIG 1 -0.205 0.446 0.470 0.00 0.00 +0.077 A ATOM 4 C LIG 1 -1.452 -0.276 0.801 0.00 0.00 +0.161 C ATOM 5 N LIG 1 -2.472 0.771 0.424 0.00 0.00 -0.252 N ATOM 6 C LIG 1 -1.852 1.937 -0.126 0.00 0.00 +0.272 C ATOM 7 O LIG 1 -2.364 2.965 -0.537 0.00 0.00 -0.268 OA ATOM 8 C LIG 1 -0.437 1.676 -0.054 0.00 0.00 +0.150 A ATOM 9 N LIG 1 0.710 2.340 -0.309 0.00 0.00 -0.222 NA ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -3.849 0.622 0.611 0.00 0.00 +0.056 A ATOM 11 C LIG 1 -4.767 1.424 0.034 0.00 0.00 +0.118 A ATOM 12 N LIG 1 -6.133 1.245 0.203 0.00 0.00 -0.255 N ATOM 13 C LIG 1 -6.674 0.207 0.941 0.00 0.00 +0.274 A ATOM 14 O LIG 1 -7.880 0.005 1.050 0.00 0.00 -0.266 OA ATOM 15 C LIG 1 -5.670 -0.662 1.629 0.00 0.00 +0.107 A ATOM 16 CL LIG 1 -6.240 -1.925 2.651 0.00 0.00 -0.078 Cl ATOM 17 C LIG 1 -4.358 -0.442 1.465 0.00 0.00 +0.050 A BRANCH 12 18 ATOM 18 C LIG 1 -7.055 2.090 -0.516 0.00 0.00 +0.450 C ATOM 19 F LIG 1 -6.664 3.388 -0.426 0.00 0.00 -0.185 F ATOM 20 F LIG 1 -7.016 1.768 -1.836 0.00 0.00 -0.185 F ENDBRANCH 12 18 ENDBRANCH 5 10 BRANCH 4 21 ATOM 21 C LIG 1 -1.630 -1.566 0.017 0.00 0.00 -0.021 A ATOM 22 C LIG 1 -1.649 -1.577 -1.390 0.00 0.00 +0.007 A ATOM 23 C LIG 1 -1.823 -2.772 -2.094 0.00 0.00 +0.020 A ATOM 24 C LIG 1 -1.981 -3.968 -1.400 0.00 0.00 +0.041 A ATOM 25 CL LIG 1 -2.191 -5.439 -2.265 0.00 0.00 -0.084 Cl ATOM 26 C LIG 1 -1.968 -3.980 -0.007 0.00 0.00 +0.020 A ATOM 27 C LIG 1 -1.793 -2.786 0.698 0.00 0.00 +0.007 A ENDBRANCH 4 21 BRANCH 1 31 ATOM 28 C LIG 1 5.700 2.595 -0.168 0.00 0.00 +0.321 A ATOM 29 N LIG 1 5.357 1.468 -0.809 0.00 0.00 -0.159 NA ATOM 30 C LIG 1 4.052 1.130 -0.752 0.00 0.00 +0.231 A ATOM 31 C LIG 1 3.095 1.845 -0.053 0.00 0.00 +0.097 A ATOM 32 C LIG 1 3.571 2.995 0.541 0.00 0.00 +0.133 A ATOM 33 N LIG 1 4.863 3.383 0.517 0.00 0.00 -0.202 NA BRANCH 28 35 ATOM 34 C LIG 1 7.853 2.221 -0.992 0.00 0.00 +0.280 C ATOM 35 O LIG 1 7.013 3.012 -0.163 0.00 0.00 -0.466 OA ENDBRANCH 28 35 BRANCH 30 36 ATOM 36 O LIG 1 3.640 -0.012 -1.415 0.00 0.00 -0.479 OA ATOM 37 C LIG 1 4.642 -0.579 -2.254 0.00 0.00 +0.279 C ENDBRANCH 30 36 ENDBRANCH 1 31 BRANCH 2 38 ATOM 38 C LIG 1 1.901 -0.748 1.237 0.00 0.00 +0.083 C ATOM 39 C LIG 1 1.899 -2.056 0.448 0.00 0.00 +0.030 C ATOM 40 C LIG 1 1.458 -0.971 2.684 0.00 0.00 +0.030 C ENDBRANCH 2 38 TORSDOF 7