REMARK Name = BDB023593 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.922 0.225 -0.841 0.00 0.00 -0.013 A ATOM 2 C LIG 1 1.284 1.275 -0.153 0.00 0.00 +0.020 A ATOM 3 C LIG 1 -0.044 1.124 0.218 0.00 0.00 +0.048 A ATOM 4 C LIG 1 -0.907 2.091 0.891 0.00 0.00 +0.250 C ATOM 5 N LIG 1 -2.157 1.523 0.964 0.00 0.00 -0.254 N ATOM 6 C LIG 1 -2.204 0.141 0.470 0.00 0.00 +0.195 C ATOM 7 O LIG 1 -0.530 3.173 1.294 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 -0.795 -0.010 -0.061 0.00 0.00 +0.054 A ATOM 9 C LIG 1 -0.199 -1.019 -0.786 0.00 0.00 +0.132 A ATOM 10 F LIG 1 -0.886 -2.111 -1.139 0.00 0.00 -0.205 F ATOM 11 C LIG 1 1.142 -0.909 -1.174 0.00 0.00 +0.045 A ENDROOT BRANCH 6 12 ATOM 12 C LIG 1 -3.310 -0.023 -0.587 0.00 0.00 +0.007 A ATOM 13 C LIG 1 -4.568 -0.559 -0.252 0.00 0.00 +0.010 A ATOM 14 C LIG 1 -5.591 -0.661 -1.200 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -5.378 -0.214 -2.499 0.00 0.00 +0.041 A ATOM 16 CL LIG 1 -6.645 -0.313 -3.658 0.00 0.00 -0.084 Cl ATOM 17 C LIG 1 -4.153 0.336 -2.858 0.00 0.00 +0.020 A ATOM 18 C LIG 1 -3.131 0.438 -1.908 0.00 0.00 +0.010 A ENDBRANCH 6 12 BRANCH 1 19 ATOM 19 C LIG 1 3.390 0.357 -1.293 0.00 0.00 +0.091 C ATOM 20 C LIG 1 3.362 0.941 -2.717 0.00 0.00 +0.047 C BRANCH 19 25 ATOM 21 C LIG 1 7.639 -0.643 1.425 0.00 0.00 +0.104 C ATOM 22 N LIG 1 6.629 -1.133 0.487 0.00 0.00 -0.305 NA ATOM 23 C LIG 1 5.301 -1.114 1.104 0.00 0.00 +0.084 C ATOM 24 C LIG 1 4.234 -1.662 0.153 0.00 0.00 +0.022 C ATOM 25 C LIG 1 4.202 -0.990 -1.240 0.00 0.00 +0.027 C ATOM 26 C LIG 1 5.654 -0.901 -1.761 0.00 0.00 +0.022 C ATOM 27 C LIG 1 6.649 -0.339 -0.747 0.00 0.00 +0.084 C ENDBRANCH 19 25 BRANCH 19 28 ATOM 28 O LIG 1 4.059 1.328 -0.486 0.00 0.00 -0.384 OA ATOM 29 H LIG 1 3.774 1.208 0.435 0.00 0.00 +0.211 HD ENDBRANCH 19 28 ENDBRANCH 1 19 BRANCH 6 30 ATOM 30 O LIG 1 -2.425 -0.632 1.659 0.00 0.00 -0.342 OA BRANCH 30 31 ATOM 31 C LIG 1 -2.245 -2.049 1.595 0.00 0.00 +0.149 C ATOM 32 C LIG 1 -3.240 -2.723 2.542 0.00 0.00 +0.191 C ATOM 33 O LIG 1 -2.618 -2.834 3.834 0.00 0.00 -0.377 OA ATOM 34 C LIG 1 -1.264 -2.391 3.713 0.00 0.00 +0.162 C ATOM 35 C LIG 1 -0.928 -2.434 2.237 0.00 0.00 +0.062 C ENDBRANCH 30 31 ENDBRANCH 6 30 BRANCH 5 36 ATOM 36 C LIG 1 -3.280 2.187 1.617 0.00 0.00 +0.187 C BRANCH 36 37 ATOM 37 C LIG 1 -4.314 2.749 0.659 0.00 0.00 +0.146 A ATOM 38 N LIG 1 -3.885 3.481 -0.394 0.00 0.00 -0.237 NA ATOM 39 C LIG 1 -4.832 3.928 -1.248 0.00 0.00 +0.134 A ATOM 40 C LIG 1 -6.174 3.678 -1.094 0.00 0.00 +0.077 A ATOM 41 CL LIG 1 -7.342 4.245 -2.205 0.00 0.00 -0.080 Cl ATOM 42 C LIG 1 -6.513 2.940 0.015 0.00 0.00 +0.134 A ATOM 43 N LIG 1 -5.613 2.468 0.907 0.00 0.00 -0.237 NA ENDBRANCH 36 37 ENDBRANCH 5 36 TORSDOF 8