REMARK Name = BDB005517 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.839 -0.904 -0.707 0.00 0.00 +0.149 A ATOM 2 N LIG 1 1.026 0.214 -0.491 0.00 0.00 -0.322 N ATOM 3 C LIG 1 -0.247 -0.240 -0.640 0.00 0.00 +0.077 A ATOM 4 C LIG 1 -1.629 0.259 -0.543 0.00 0.00 +0.161 C ATOM 5 N LIG 1 -2.385 -0.985 -0.938 0.00 0.00 -0.252 N ATOM 6 C LIG 1 -1.494 -2.078 -1.208 0.00 0.00 +0.272 C ATOM 7 O LIG 1 -1.743 -3.215 -1.570 0.00 0.00 -0.268 OA ATOM 8 C LIG 1 -0.172 -1.542 -0.998 0.00 0.00 +0.150 A ATOM 9 N LIG 1 1.112 -1.958 -1.075 0.00 0.00 -0.222 NA ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -3.776 -1.014 -1.087 0.00 0.00 +0.055 A ATOM 11 C LIG 1 -4.533 0.102 -1.053 0.00 0.00 +0.112 A ATOM 12 N LIG 1 -5.912 0.089 -1.203 0.00 0.00 -0.315 N ATOM 13 C LIG 1 -6.627 1.356 -1.155 0.00 0.00 +0.152 C ATOM 14 C LIG 1 -6.635 -1.089 -1.412 0.00 0.00 +0.270 A ATOM 15 O LIG 1 -7.853 -1.119 -1.567 0.00 0.00 -0.266 OA ATOM 16 C LIG 1 -5.811 -2.336 -1.431 0.00 0.00 +0.107 A ATOM 17 CL LIG 1 -6.618 -3.843 -1.638 0.00 0.00 -0.078 Cl ATOM 18 C LIG 1 -4.480 -2.274 -1.276 0.00 0.00 +0.050 A ENDBRANCH 5 10 BRANCH 4 19 ATOM 19 C LIG 1 -1.960 0.767 0.851 0.00 0.00 -0.021 A ATOM 20 C LIG 1 -2.041 -0.101 1.954 0.00 0.00 +0.007 A ATOM 21 C LIG 1 -2.326 0.391 3.230 0.00 0.00 +0.020 A ATOM 22 C LIG 1 -2.530 1.755 3.417 0.00 0.00 +0.041 A ATOM 23 CL LIG 1 -2.877 2.363 4.988 0.00 0.00 -0.084 Cl ATOM 24 C LIG 1 -2.449 2.633 2.339 0.00 0.00 +0.020 A ATOM 25 C LIG 1 -2.163 2.143 1.062 0.00 0.00 +0.007 A ENDBRANCH 4 19 BRANCH 1 29 ATOM 26 C LIG 1 5.992 -1.061 -0.484 0.00 0.00 +0.321 A ATOM 27 N LIG 1 5.331 -0.991 0.677 0.00 0.00 -0.159 NA ATOM 28 C LIG 1 3.986 -0.961 0.593 0.00 0.00 +0.231 A ATOM 29 C LIG 1 3.288 -0.948 -0.601 0.00 0.00 +0.097 A ATOM 30 C LIG 1 4.078 -1.054 -1.726 0.00 0.00 +0.133 A ATOM 31 N LIG 1 5.427 -1.092 -1.702 0.00 0.00 -0.202 NA BRANCH 26 33 ATOM 32 C LIG 1 8.030 -1.280 -1.600 0.00 0.00 +0.280 C ATOM 33 O LIG 1 7.364 -1.081 -0.361 0.00 0.00 -0.466 OA ENDBRANCH 26 33 BRANCH 28 34 ATOM 34 O LIG 1 3.248 -0.928 1.765 0.00 0.00 -0.479 OA ATOM 35 C LIG 1 4.036 -1.115 2.937 0.00 0.00 +0.279 C ENDBRANCH 28 34 ENDBRANCH 1 29 BRANCH 2 36 ATOM 36 C LIG 1 1.388 1.606 -0.247 0.00 0.00 +0.083 C ATOM 37 C LIG 1 1.783 1.884 1.200 0.00 0.00 +0.030 C ATOM 38 C LIG 1 2.415 2.165 -1.233 0.00 0.00 +0.030 C ENDBRANCH 2 36 TORSDOF 6