REMARK Name = BDB011036 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.588 -0.933 0.288 0.00 0.00 +0.146 A ATOM 2 N LIG 1 -0.707 -0.126 -0.424 0.00 0.00 -0.322 N ATOM 3 C LIG 1 -0.958 1.187 -0.071 0.00 0.00 +0.114 A ATOM 4 C LIG 1 -1.875 1.083 0.963 0.00 0.00 +0.183 A ATOM 5 N LIG 1 -2.353 2.119 1.668 0.00 0.00 -0.203 NA ATOM 6 C LIG 1 -1.843 3.291 1.269 0.00 0.00 +0.202 A ATOM 7 N LIG 1 -0.975 3.510 0.263 0.00 0.00 -0.222 NA ATOM 8 C LIG 1 -0.527 2.455 -0.454 0.00 0.00 +0.102 A ATOM 9 N LIG 1 -2.263 -0.202 1.161 0.00 0.00 -0.210 NA ENDROOT BRANCH 6 10 ATOM 10 C LIG 1 -2.311 4.471 2.028 0.00 0.00 +0.220 A ATOM 11 N LIG 1 -3.190 4.303 3.030 0.00 0.00 -0.269 N ATOM 12 H LIG 1 -3.593 3.436 3.347 0.00 0.00 +0.174 HD ATOM 13 C LIG 1 -3.438 5.516 3.538 0.00 0.00 +0.440 A ATOM 14 O LIG 1 -4.190 5.766 4.466 0.00 0.00 -0.221 OA ATOM 15 O LIG 1 -2.700 6.439 2.839 0.00 0.00 -0.295 OA ATOM 16 N LIG 1 -1.968 5.706 1.848 0.00 0.00 -0.051 NA ENDBRANCH 6 10 BRANCH 8 17 ATOM 17 C LIG 1 0.346 2.771 -1.572 0.00 0.00 +0.022 A ATOM 18 C LIG 1 1.588 3.391 -1.377 0.00 0.00 +0.033 A ATOM 19 C LIG 1 2.400 3.680 -2.470 0.00 0.00 +0.060 A ATOM 20 CL LIG 1 3.937 4.409 -2.247 0.00 0.00 -0.082 Cl ATOM 21 C LIG 1 1.945 3.350 -3.736 0.00 0.00 +0.130 A ATOM 22 N LIG 1 0.745 2.769 -3.975 0.00 0.00 -0.261 NA ATOM 23 C LIG 1 -0.030 2.520 -2.892 0.00 0.00 +0.120 A ENDBRANCH 8 17 BRANCH 1 24 ATOM 24 C LIG 1 -1.748 -2.427 0.068 0.00 0.00 +0.214 C BRANCH 24 25 ATOM 25 C LIG 1 -2.932 -3.026 0.813 0.00 0.00 -0.012 A ATOM 26 C LIG 1 -2.879 -3.248 2.200 0.00 0.00 +0.006 A ATOM 27 C LIG 1 -3.967 -3.802 2.874 0.00 0.00 +0.000 A ATOM 28 C LIG 1 -5.124 -4.138 2.174 0.00 0.00 +0.000 A ATOM 29 C LIG 1 -5.196 -3.916 0.801 0.00 0.00 +0.000 A ATOM 30 C LIG 1 -4.108 -3.360 0.123 0.00 0.00 +0.006 A ENDBRANCH 24 25 BRANCH 24 32 ATOM 31 C LIG 1 -0.337 -4.342 -0.048 0.00 0.00 +0.195 C ATOM 32 O LIG 1 -0.515 -3.033 0.480 0.00 0.00 -0.367 OA ENDBRANCH 24 32 ENDBRANCH 1 24 BRANCH 2 33 ATOM 33 C LIG 1 0.308 -0.595 -1.356 0.00 0.00 +0.127 C BRANCH 33 34 ATOM 34 C LIG 1 1.761 -0.400 -0.878 0.00 0.00 +0.009 C ATOM 35 C LIG 1 2.733 -0.625 -2.053 0.00 0.00 +0.005 C ATOM 36 C LIG 1 4.097 -1.181 -1.636 0.00 0.00 +0.003 C ATOM 37 C LIG 1 4.573 -0.683 -0.269 0.00 0.00 -0.014 C ATOM 38 C LIG 1 4.940 0.803 -0.311 0.00 0.00 +0.007 C ATOM 39 C LIG 1 3.539 -0.979 0.833 0.00 0.00 +0.003 C ATOM 40 C LIG 1 2.132 -1.291 0.310 0.00 0.00 +0.005 C ENDBRANCH 33 34 ENDBRANCH 2 33 TORSDOF 7