REMARK Name = BDB012536 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.322 1.097 0.230 0.00 0.00 +0.052 A ATOM 2 N LIG 1 1.426 0.265 -0.433 0.00 0.00 -0.338 N ATOM 3 C LIG 1 0.169 0.628 -0.081 0.00 0.00 +0.057 A ATOM 4 C LIG 1 -1.214 0.267 -0.452 0.00 0.00 +0.159 C ATOM 5 N LIG 1 -1.972 1.290 0.362 0.00 0.00 -0.253 N ATOM 6 C LIG 1 -1.092 2.091 1.149 0.00 0.00 +0.254 C ATOM 7 O LIG 1 -1.331 3.000 1.924 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 0.234 1.651 0.816 0.00 0.00 +0.061 A ATOM 9 C LIG 1 1.579 1.941 1.059 0.00 0.00 +0.041 A ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -3.361 1.446 0.287 0.00 0.00 +0.055 A ATOM 11 C LIG 1 -4.110 0.848 -0.662 0.00 0.00 +0.112 A ATOM 12 N LIG 1 -5.486 0.999 -0.751 0.00 0.00 -0.315 N ATOM 13 C LIG 1 -6.191 0.309 -1.822 0.00 0.00 +0.152 C ATOM 14 C LIG 1 -6.214 1.797 0.135 0.00 0.00 +0.270 A ATOM 15 O LIG 1 -7.429 1.960 0.062 0.00 0.00 -0.266 OA ATOM 16 C LIG 1 -5.398 2.452 1.204 0.00 0.00 +0.107 A ATOM 17 CL LIG 1 -6.213 3.422 2.371 0.00 0.00 -0.078 Cl ATOM 18 C LIG 1 -4.071 2.272 1.253 0.00 0.00 +0.050 A ENDBRANCH 5 10 BRANCH 1 25 ATOM 19 C LIG 1 6.661 0.210 2.098 0.00 0.00 +0.152 C ATOM 20 N LIG 1 5.891 0.590 0.925 0.00 0.00 -0.318 N ATOM 21 C LIG 1 6.554 0.827 -0.277 0.00 0.00 +0.251 A ATOM 22 O LIG 1 7.766 0.735 -0.448 0.00 0.00 -0.268 OA ATOM 23 C LIG 1 5.692 1.225 -1.421 0.00 0.00 +0.071 A ATOM 24 C LIG 1 4.365 1.314 -1.269 0.00 0.00 +0.017 A ATOM 25 C LIG 1 3.725 1.020 0.001 0.00 0.00 +0.015 A ATOM 26 C LIG 1 4.512 0.690 1.043 0.00 0.00 +0.098 A ENDBRANCH 1 25 BRANCH 4 27 ATOM 27 C LIG 1 -1.592 -1.161 -0.093 0.00 0.00 -0.021 A ATOM 28 C LIG 1 -1.932 -2.071 -1.110 0.00 0.00 +0.007 A ATOM 29 C LIG 1 -2.290 -3.386 -0.801 0.00 0.00 +0.020 A ATOM 30 C LIG 1 -2.310 -3.805 0.527 0.00 0.00 +0.041 A ATOM 31 CL LIG 1 -2.747 -5.425 0.904 0.00 0.00 -0.084 Cl ATOM 32 C LIG 1 -1.975 -2.922 1.549 0.00 0.00 +0.020 A ATOM 33 C LIG 1 -1.617 -1.607 1.241 0.00 0.00 +0.007 A ENDBRANCH 4 27 BRANCH 2 34 ATOM 34 C LIG 1 1.748 -0.762 -1.452 0.00 0.00 +0.088 C ATOM 35 C LIG 1 2.851 -1.784 -1.287 0.00 0.00 +0.027 C ATOM 36 C LIG 1 1.425 -2.226 -1.254 0.00 0.00 +0.027 C ENDBRANCH 2 34 TORSDOF 4