REMARK Name = BDB011179 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.843 3.744 1.025 0.00 0.00 +0.146 A ATOM 2 C LIG 1 -3.607 2.594 0.242 0.00 0.00 +0.114 A ATOM 3 N LIG 1 -4.412 2.296 -0.797 0.00 0.00 -0.250 NA ATOM 4 C LIG 1 -4.233 1.148 -1.474 0.00 0.00 +0.127 A ATOM 5 C LIG 1 -3.191 0.280 -1.228 0.00 0.00 +0.082 A ATOM 6 C LIG 1 -2.247 0.611 -0.274 0.00 0.00 +0.070 A ATOM 7 N LIG 1 -1.057 -0.201 -0.251 0.00 0.00 -0.289 N ATOM 8 C LIG 1 -1.028 -1.490 -0.826 0.00 0.00 +0.337 A ATOM 9 O LIG 1 -0.014 -2.182 -0.697 0.00 0.00 -0.246 OA ATOM 10 N LIG 1 -2.165 -1.901 -1.533 0.00 0.00 -0.228 N ATOM 11 C LIG 1 -3.113 -0.975 -1.965 0.00 0.00 +0.270 A ATOM 12 O LIG 1 -3.875 -1.115 -2.920 0.00 0.00 -0.266 OA ATOM 13 C LIG 1 -2.516 1.740 0.576 0.00 0.00 +0.028 A ATOM 14 C LIG 1 -1.818 2.025 1.780 0.00 0.00 +0.012 A ATOM 15 C LIG 1 -2.059 3.166 2.539 0.00 0.00 +0.004 A ATOM 16 C LIG 1 -3.050 4.039 2.140 0.00 0.00 +0.048 A ENDROOT BRANCH 10 17 ATOM 17 C LIG 1 -2.272 -3.252 -2.057 0.00 0.00 +0.056 A ATOM 18 C LIG 1 -3.543 -3.837 -2.226 0.00 0.00 +0.046 A ATOM 19 C LIG 1 -3.685 -5.141 -2.708 0.00 0.00 +0.043 A ATOM 20 CL LIG 1 -5.256 -5.822 -2.887 0.00 0.00 -0.083 Cl ATOM 21 C LIG 1 -2.568 -5.899 -3.036 0.00 0.00 +0.020 A ATOM 22 C LIG 1 -1.302 -5.345 -2.882 0.00 0.00 +0.003 A ATOM 23 C LIG 1 -1.158 -4.038 -2.396 0.00 0.00 +0.026 A ENDBRANCH 10 17 BRANCH 7 24 ATOM 24 C LIG 1 0.255 0.410 0.103 0.00 0.00 +0.095 C ATOM 25 C LIG 1 1.198 0.552 -1.118 0.00 0.00 +0.042 C ATOM 26 C LIG 1 2.673 0.525 -0.718 0.00 0.00 +0.111 C ATOM 27 N LIG 1 2.832 1.207 0.580 0.00 0.00 -0.176 NA ATOM 28 C LIG 1 2.186 0.521 1.723 0.00 0.00 +0.111 C ATOM 29 C LIG 1 0.973 -0.294 1.269 0.00 0.00 +0.042 C BRANCH 27 30 ATOM 30 S LIG 1 4.315 1.982 0.895 0.00 0.00 +0.061 S ATOM 31 O LIG 1 4.206 2.622 2.191 0.00 0.00 -0.153 OA ATOM 32 O LIG 1 4.688 2.738 -0.282 0.00 0.00 -0.153 OA BRANCH 30 33 ATOM 33 C LIG 1 5.464 0.632 1.052 0.00 0.00 +0.105 A ATOM 34 C LIG 1 6.090 0.121 -0.090 0.00 0.00 +0.028 A ATOM 35 C LIG 1 7.007 -0.921 0.037 0.00 0.00 +0.002 A ATOM 36 C LIG 1 7.312 -1.435 1.299 0.00 0.00 +0.000 A ATOM 37 C LIG 1 6.707 -0.904 2.439 0.00 0.00 +0.002 A ATOM 38 C LIG 1 5.784 0.135 2.320 0.00 0.00 +0.028 A ENDBRANCH 30 33 ENDBRANCH 27 30 ENDBRANCH 7 24 BRANCH 1 40 ATOM 39 C LIG 1 -5.961 4.359 0.078 0.00 0.00 +0.277 C ATOM 40 O LIG 1 -4.806 4.710 0.830 0.00 0.00 -0.493 OA ENDBRANCH 1 40 TORSDOF 5