REMARK Name = BDB011080 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.210 1.321 -0.993 0.00 0.00 +0.152 A ATOM 2 N LIG 1 -0.963 0.416 0.034 0.00 0.00 -0.322 N ATOM 3 C LIG 1 -1.683 -0.734 -0.237 0.00 0.00 +0.114 A ATOM 4 C LIG 1 -2.255 -0.487 -1.476 0.00 0.00 +0.183 A ATOM 5 N LIG 1 -3.012 -1.358 -2.159 0.00 0.00 -0.203 NA ATOM 6 C LIG 1 -3.164 -2.522 -1.515 0.00 0.00 +0.202 A ATOM 7 N LIG 1 -2.671 -2.863 -0.310 0.00 0.00 -0.222 NA ATOM 8 C LIG 1 -1.926 -1.963 0.370 0.00 0.00 +0.102 A ATOM 9 N LIG 1 -1.967 0.763 -1.921 0.00 0.00 -0.209 NA ENDROOT BRANCH 6 10 ATOM 10 C LIG 1 -3.978 -3.534 -2.224 0.00 0.00 +0.220 A ATOM 11 N LIG 1 -4.503 -3.235 -3.424 0.00 0.00 -0.269 N ATOM 12 H LIG 1 -4.413 -2.369 -3.932 0.00 0.00 +0.174 HD ATOM 13 C LIG 1 -5.181 -4.314 -3.832 0.00 0.00 +0.440 A ATOM 14 O LIG 1 -5.796 -4.420 -4.881 0.00 0.00 -0.221 OA ATOM 15 O LIG 1 -5.069 -5.287 -2.870 0.00 0.00 -0.295 OA ATOM 16 N LIG 1 -4.265 -4.730 -1.823 0.00 0.00 -0.051 NA ENDBRANCH 6 10 BRANCH 8 17 ATOM 17 C LIG 1 -1.482 -2.377 1.688 0.00 0.00 +0.022 A ATOM 18 C LIG 1 -2.066 -1.869 2.857 0.00 0.00 +0.033 A ATOM 19 C LIG 1 -1.611 -2.297 4.101 0.00 0.00 +0.060 A ATOM 20 CL LIG 1 -2.297 -1.670 5.542 0.00 0.00 -0.082 Cl ATOM 21 C LIG 1 -0.585 -3.228 4.146 0.00 0.00 +0.130 A ATOM 22 N LIG 1 -0.003 -3.755 3.043 0.00 0.00 -0.261 NA ATOM 23 C LIG 1 -0.481 -3.335 1.846 0.00 0.00 +0.120 A ENDBRANCH 8 17 BRANCH 1 24 ATOM 24 C LIG 1 -0.694 2.747 -1.077 0.00 0.00 +0.189 C ATOM 25 F LIG 1 0.076 3.049 0.013 0.00 0.00 -0.232 F ATOM 26 C LIG 1 -1.864 3.728 -1.069 0.00 0.00 +0.058 C BRANCH 24 27 ATOM 27 C LIG 1 0.186 2.910 -2.337 0.00 0.00 +0.207 C BRANCH 27 29 ATOM 28 C LIG 1 1.595 4.753 -1.767 0.00 0.00 +0.194 C ATOM 29 O LIG 1 0.571 4.262 -2.624 0.00 0.00 -0.379 OA ENDBRANCH 27 29 ENDBRANCH 24 27 ENDBRANCH 1 24 BRANCH 2 30 ATOM 30 C LIG 1 -0.082 0.645 1.170 0.00 0.00 +0.127 C BRANCH 30 31 ATOM 31 C LIG 1 1.419 0.594 0.822 0.00 0.00 +0.009 C ATOM 32 C LIG 1 1.901 -0.816 0.470 0.00 0.00 +0.005 C ATOM 33 C LIG 1 3.363 -0.811 0.007 0.00 0.00 +0.003 C ATOM 34 C LIG 1 4.271 0.154 0.790 0.00 0.00 -0.014 C ATOM 35 C LIG 1 4.649 1.379 -0.050 0.00 0.00 +0.007 C ATOM 36 C LIG 1 3.642 0.563 2.124 0.00 0.00 +0.003 C ATOM 37 C LIG 1 2.248 1.178 1.983 0.00 0.00 +0.005 C ENDBRANCH 30 31 ENDBRANCH 2 30 TORSDOF 7