REMARK Name = BDB056688 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.831 0.819 -1.167 0.00 0.00 +0.136 C ATOM 2 N LIG 1 -0.863 1.777 -0.828 0.00 0.00 -0.230 N ATOM 3 C LIG 1 -0.161 1.826 0.366 0.00 0.00 +0.311 C ATOM 4 N LIG 1 0.802 0.842 0.545 0.00 0.00 -0.282 N ATOM 5 C LIG 1 1.472 0.746 1.847 0.00 0.00 +0.128 C ATOM 6 C LIG 1 2.923 0.239 1.763 0.00 0.00 +0.127 C ATOM 7 N LIG 1 3.009 -1.012 1.004 0.00 0.00 -0.297 N ATOM 8 C LIG 1 2.063 -1.221 -0.095 0.00 0.00 +0.127 C ATOM 9 C LIG 1 1.437 0.106 -0.555 0.00 0.00 +0.128 C ATOM 10 O LIG 1 -0.369 2.698 1.210 0.00 0.00 -0.252 OA ATOM 11 C LIG 1 -1.330 3.004 -1.427 0.00 0.00 +0.143 C ATOM 12 C LIG 1 -2.255 2.499 -2.555 0.00 0.00 +0.162 C ATOM 13 N LIG 1 -2.619 1.105 -2.163 0.00 0.00 -0.258 NA ENDROOT BRANCH 11 14 ATOM 14 C LIG 1 -0.189 3.878 -1.926 0.00 0.00 -0.024 A ATOM 15 C LIG 1 -0.092 5.210 -1.495 0.00 0.00 +0.007 A ATOM 16 C LIG 1 0.947 6.030 -1.943 0.00 0.00 +0.020 A ATOM 17 C LIG 1 1.899 5.524 -2.824 0.00 0.00 +0.041 A ATOM 18 CL LIG 1 3.177 6.533 -3.377 0.00 0.00 -0.084 Cl ATOM 19 C LIG 1 1.822 4.204 -3.261 0.00 0.00 +0.020 A ATOM 20 C LIG 1 0.784 3.383 -2.813 0.00 0.00 +0.007 A ENDBRANCH 11 14 BRANCH 12 21 ATOM 21 C LIG 1 -3.459 3.400 -2.757 0.00 0.00 -0.021 A ATOM 22 C LIG 1 -4.685 3.144 -2.123 0.00 0.00 +0.007 A ATOM 23 C LIG 1 -5.774 4.002 -2.303 0.00 0.00 +0.020 A ATOM 24 C LIG 1 -5.642 5.126 -3.114 0.00 0.00 +0.041 A ATOM 25 CL LIG 1 -6.981 6.184 -3.333 0.00 0.00 -0.084 Cl ATOM 26 C LIG 1 -4.432 5.400 -3.747 0.00 0.00 +0.020 A ATOM 27 C LIG 1 -3.345 4.541 -3.569 0.00 0.00 +0.007 A ENDBRANCH 12 21 BRANCH 1 29 ATOM 28 C LIG 1 -2.317 -0.532 0.891 0.00 0.00 +0.131 A ATOM 29 C LIG 1 -1.939 -0.465 -0.454 0.00 0.00 +0.057 A ATOM 30 C LIG 1 -1.674 -1.629 -1.177 0.00 0.00 +0.015 A ATOM 31 C LIG 1 -1.717 -2.867 -0.536 0.00 0.00 +0.005 A ATOM 32 C LIG 1 -2.048 -2.974 0.828 0.00 0.00 -0.038 A ATOM 33 C LIG 1 -2.366 -1.785 1.518 0.00 0.00 +0.050 A BRANCH 32 34 ATOM 34 C LIG 1 -2.075 -4.358 1.506 0.00 0.00 -0.013 C ATOM 35 C LIG 1 -2.400 -4.311 3.017 0.00 0.00 +0.015 C ATOM 36 C LIG 1 -0.693 -5.034 1.362 0.00 0.00 +0.015 C ATOM 37 C LIG 1 -3.147 -5.242 0.832 0.00 0.00 +0.015 C ENDBRANCH 32 34 BRANCH 28 38 ATOM 38 O LIG 1 -2.697 0.640 1.486 0.00 0.00 -0.492 OA BRANCH 38 40 ATOM 39 C LIG 1 -3.934 0.607 3.559 0.00 0.00 +0.048 C ATOM 40 C LIG 1 -2.572 0.755 2.904 0.00 0.00 +0.226 C ENDBRANCH 38 40 ENDBRANCH 28 38 ENDBRANCH 1 29 BRANCH 7 41 ATOM 41 C LIG 1 4.237 -1.637 0.950 0.00 0.00 +0.218 A ATOM 42 N LIG 1 5.225 -1.198 1.748 0.00 0.00 -0.222 NA ATOM 43 C LIG 1 6.419 -1.833 1.695 0.00 0.00 +0.129 A ATOM 44 C LIG 1 6.669 -2.913 0.883 0.00 0.00 +0.075 A ATOM 45 C LIG 1 5.613 -3.287 0.091 0.00 0.00 +0.129 A ATOM 46 N LIG 1 4.405 -2.678 0.115 0.00 0.00 -0.222 NA BRANCH 44 47 ATOM 47 C LIG 1 7.993 -3.552 0.875 0.00 0.00 +0.269 C ATOM 48 N LIG 1 8.085 -4.819 0.338 0.00 0.00 -0.193 N ATOM 49 H LIG 1 7.297 -5.452 0.253 0.00 0.00 +0.183 HD ATOM 50 O LIG 1 8.967 -2.981 1.359 0.00 0.00 -0.268 OA BRANCH 48 51 ATOM 51 O LIG 1 9.344 -5.444 0.518 0.00 0.00 -0.295 OA ATOM 52 H LIG 1 9.867 -4.747 0.974 0.00 0.00 +0.241 HD ENDBRANCH 48 51 ENDBRANCH 44 47 ENDBRANCH 7 41 TORSDOF 9