REMARK Name = BDB058624 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 5.347 0.587 -1.963 0.00 0.00 +0.038 A ATOM 2 C LIG 1 4.914 -0.314 -0.989 0.00 0.00 +0.047 A ATOM 3 C LIG 1 3.990 0.069 0.002 0.00 0.00 +0.043 A ATOM 4 N LIG 1 3.661 -0.934 0.955 0.00 0.00 -0.285 N ATOM 5 H LIG 1 3.913 -1.879 0.695 0.00 0.00 +0.155 HD ATOM 6 C LIG 1 3.543 -0.715 2.320 0.00 0.00 +0.220 C ATOM 7 C LIG 1 3.041 -1.928 3.120 0.00 0.00 +0.072 C ATOM 8 C LIG 1 1.612 -2.330 2.704 0.00 0.00 +0.012 C ATOM 9 C LIG 1 0.559 -1.312 3.179 0.00 0.00 +0.003 C ATOM 10 C LIG 1 -0.575 -1.109 2.156 0.00 0.00 +0.028 C ATOM 11 C LIG 1 -1.053 0.364 2.028 0.00 0.00 +0.122 C ATOM 12 C LIG 1 0.101 1.331 1.772 0.00 0.00 +0.062 A ATOM 13 N LIG 1 0.150 2.449 2.535 0.00 0.00 -0.258 NA ATOM 14 C LIG 1 1.260 3.213 2.442 0.00 0.00 +0.111 A ATOM 15 C LIG 1 2.338 2.918 1.623 0.00 0.00 +0.028 A ATOM 16 C LIG 1 2.280 1.779 0.818 0.00 0.00 -0.013 A ATOM 17 C LIG 1 1.108 1.014 0.860 0.00 0.00 +0.033 A ATOM 18 C LIG 1 4.005 -3.107 2.991 0.00 0.00 +0.017 C ATOM 19 O LIG 1 3.831 0.333 2.893 0.00 0.00 -0.275 OA ATOM 20 C LIG 1 3.414 1.363 -0.029 0.00 0.00 +0.004 A ATOM 21 C LIG 1 3.874 2.260 -1.012 0.00 0.00 +0.012 A ATOM 22 C LIG 1 4.833 1.883 -1.956 0.00 0.00 +0.024 A ENDROOT BRANCH 1 24 ATOM 23 C LIG 1 6.901 -0.926 -3.200 0.00 0.00 +0.404 C ATOM 24 N LIG 1 6.284 0.269 -2.960 0.00 0.00 -0.251 N ATOM 25 H LIG 1 6.554 0.995 -3.610 0.00 0.00 +0.158 HD ATOM 26 O LIG 1 6.757 -1.980 -2.600 0.00 0.00 -0.226 OA BRANCH 23 28 ATOM 27 C LIG 1 8.446 -1.943 -4.634 0.00 0.00 +0.282 C ATOM 28 O LIG 1 7.734 -0.762 -4.263 0.00 0.00 -0.453 OA ENDBRANCH 23 28 ENDBRANCH 1 24 BRANCH 11 29 ATOM 29 N LIG 1 -2.054 0.498 0.983 0.00 0.00 -0.302 N ATOM 30 H LIG 1 -1.901 1.151 0.217 0.00 0.00 +0.150 HD ATOM 31 C LIG 1 -3.342 0.045 1.116 0.00 0.00 +0.265 C ATOM 32 O LIG 1 -3.743 -0.615 2.069 0.00 0.00 -0.268 OA BRANCH 31 33 ATOM 33 C LIG 1 -4.193 0.452 -0.010 0.00 0.00 +0.146 A ATOM 34 C LIG 1 -5.522 0.114 -0.244 0.00 0.00 +0.053 A ATOM 35 C LIG 1 -6.378 -0.839 0.514 0.00 0.00 +0.066 C ATOM 36 N LIG 1 -5.883 0.799 -1.403 0.00 0.00 -0.300 N ATOM 37 C LIG 1 -4.724 1.402 -1.852 0.00 0.00 +0.205 A ATOM 38 N LIG 1 -3.710 1.239 -1.036 0.00 0.00 -0.231 NA BRANCH 36 39 ATOM 39 C LIG 1 -7.164 0.918 -2.015 0.00 0.00 +0.084 A ATOM 40 C LIG 1 -7.278 1.150 -3.393 0.00 0.00 +0.165 A ATOM 41 F LIG 1 -6.186 1.193 -4.174 0.00 0.00 -0.202 F ATOM 42 C LIG 1 -8.534 1.286 -3.990 0.00 0.00 +0.078 A ATOM 43 CL LIG 1 -8.673 1.549 -5.687 0.00 0.00 -0.081 Cl ATOM 44 C LIG 1 -9.692 1.200 -3.221 0.00 0.00 +0.023 A ATOM 45 C LIG 1 -9.591 0.985 -1.848 0.00 0.00 +0.004 A ATOM 46 C LIG 1 -8.336 0.849 -1.246 0.00 0.00 +0.029 A ENDBRANCH 36 39 ENDBRANCH 31 33 ENDBRANCH 11 29 TORSDOF 5