REMARK Name = BDB006232 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.945 -0.895 0.148 0.00 0.00 -0.232 N ATOM 2 C LIG 1 1.223 0.292 0.372 0.00 0.00 +0.054 A ATOM 3 C LIG 1 -0.088 -0.131 0.437 0.00 0.00 +0.031 A ATOM 4 C LIG 1 -1.478 0.344 0.636 0.00 0.00 +0.146 C ATOM 5 N LIG 1 -2.218 -0.939 0.773 0.00 0.00 -0.254 N ATOM 6 C LIG 1 -1.374 -2.072 0.645 0.00 0.00 +0.272 C ATOM 7 O LIG 1 -1.667 -3.257 0.656 0.00 0.00 -0.268 OA ATOM 8 C LIG 1 -0.051 -1.516 0.460 0.00 0.00 +0.154 A ATOM 9 N LIG 1 1.179 -2.008 0.395 0.00 0.00 -0.161 NA ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -3.547 -0.967 1.289 0.00 0.00 +0.042 A ATOM 11 C LIG 1 -3.965 -1.830 2.329 0.00 0.00 -0.029 A ATOM 12 C LIG 1 -3.051 -2.743 3.105 0.00 0.00 +0.045 C ATOM 13 C LIG 1 -5.319 -1.830 2.728 0.00 0.00 +0.006 A ATOM 14 C LIG 1 -6.242 -0.958 2.159 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -5.819 -0.076 1.178 0.00 0.00 +0.043 A ATOM 16 CL LIG 1 -6.944 1.019 0.471 0.00 0.00 -0.083 Cl ATOM 17 C LIG 1 -4.491 -0.075 0.750 0.00 0.00 +0.043 A ENDBRANCH 5 10 BRANCH 4 18 ATOM 18 C LIG 1 -1.791 1.250 -0.546 0.00 0.00 -0.019 A ATOM 19 C LIG 1 -1.984 0.840 -1.890 0.00 0.00 -0.044 A ATOM 20 C LIG 1 -1.916 -0.594 -2.347 0.00 0.00 +0.044 C ATOM 21 C LIG 1 -2.253 1.813 -2.876 0.00 0.00 +0.023 A ATOM 22 C LIG 1 -2.337 3.164 -2.552 0.00 0.00 +0.041 A ATOM 23 CL LIG 1 -2.662 4.323 -3.781 0.00 0.00 -0.084 Cl ATOM 24 C LIG 1 -2.157 3.579 -1.242 0.00 0.00 +0.020 A ATOM 25 C LIG 1 -1.887 2.633 -0.253 0.00 0.00 +0.007 A ENDBRANCH 4 18 BRANCH 1 27 ATOM 26 C LIG 1 3.877 -0.464 -1.310 0.00 0.00 +0.145 A ATOM 27 C LIG 1 3.304 -1.091 -0.194 0.00 0.00 +0.108 A ATOM 28 C LIG 1 4.043 -2.011 0.572 0.00 0.00 +0.050 A ATOM 29 C LIG 1 5.391 -2.231 0.287 0.00 0.00 +0.054 A ATOM 30 C LIG 1 5.988 -1.550 -0.776 0.00 0.00 +0.022 A ATOM 31 C LIG 1 5.235 -0.680 -1.574 0.00 0.00 +0.049 A BRANCH 26 33 ATOM 32 C LIG 1 3.536 0.642 -3.399 0.00 0.00 +0.277 C ATOM 33 O LIG 1 3.046 0.257 -2.120 0.00 0.00 -0.493 OA ENDBRANCH 26 33 BRANCH 29 34 ATOM 34 C LIG 1 6.161 -3.140 1.084 0.00 0.00 +0.099 C ATOM 35 N LIG 1 6.798 -3.865 1.729 0.00 0.00 -0.191 NA ENDBRANCH 29 34 ENDBRANCH 1 27 BRANCH 2 36 ATOM 36 C LIG 1 1.756 1.677 0.644 0.00 0.00 +0.032 C ATOM 37 C LIG 1 1.913 2.551 -0.594 0.00 0.00 +0.014 C ATOM 38 C LIG 1 3.009 1.702 1.519 0.00 0.00 +0.014 C ENDBRANCH 2 36 TORSDOF 6