REMARK Name = BDB005305 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.038 0.067 1.006 0.00 0.00 +0.149 A ATOM 2 N LIG 1 1.125 0.511 0.035 0.00 0.00 -0.322 N ATOM 3 C LIG 1 -0.103 0.168 0.510 0.00 0.00 +0.077 A ATOM 4 C LIG 1 -1.536 0.228 0.125 0.00 0.00 +0.161 C ATOM 5 N LIG 1 -2.132 -0.193 1.435 0.00 0.00 -0.253 N ATOM 6 C LIG 1 -1.177 -0.664 2.367 0.00 0.00 +0.272 C ATOM 7 O LIG 1 -1.356 -1.182 3.457 0.00 0.00 -0.268 OA ATOM 8 C LIG 1 0.091 -0.353 1.752 0.00 0.00 +0.150 A ATOM 9 N LIG 1 1.401 -0.409 2.074 0.00 0.00 -0.222 NA ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -3.526 -0.368 1.597 0.00 0.00 +0.042 A ATOM 11 C LIG 1 -4.435 0.691 1.401 0.00 0.00 -0.029 A ATOM 12 C LIG 1 -4.006 2.119 1.205 0.00 0.00 +0.045 C ATOM 13 C LIG 1 -5.815 0.426 1.467 0.00 0.00 +0.006 A ATOM 14 C LIG 1 -6.284 -0.850 1.779 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -5.377 -1.871 2.039 0.00 0.00 +0.043 A ATOM 16 CL LIG 1 -5.955 -3.442 2.441 0.00 0.00 -0.083 Cl ATOM 17 C LIG 1 -4.007 -1.635 1.958 0.00 0.00 +0.043 A ENDBRANCH 5 10 BRANCH 4 18 ATOM 18 C LIG 1 -1.896 -0.741 -1.007 0.00 0.00 -0.018 A ATOM 19 C LIG 1 -2.627 -0.342 -2.151 0.00 0.00 -0.044 A ATOM 20 C LIG 1 -3.129 1.060 -2.366 0.00 0.00 +0.044 C ATOM 21 C LIG 1 -2.954 -1.298 -3.134 0.00 0.00 +0.023 A ATOM 22 C LIG 1 -2.552 -2.625 -3.008 0.00 0.00 +0.041 A ATOM 23 CL LIG 1 -2.957 -3.764 -4.231 0.00 0.00 -0.084 Cl ATOM 24 C LIG 1 -1.827 -3.030 -1.899 0.00 0.00 +0.020 A ATOM 25 C LIG 1 -1.507 -2.099 -0.909 0.00 0.00 +0.007 A ENDBRANCH 4 18 BRANCH 1 29 ATOM 26 C LIG 1 6.198 0.379 0.924 0.00 0.00 +0.321 A ATOM 27 N LIG 1 5.627 -0.225 -0.124 0.00 0.00 -0.159 NA ATOM 28 C LIG 1 4.283 -0.339 -0.084 0.00 0.00 +0.231 A ATOM 29 C LIG 1 3.493 0.163 0.936 0.00 0.00 +0.097 A ATOM 30 C LIG 1 4.203 0.741 1.969 0.00 0.00 +0.133 A ATOM 31 N LIG 1 5.546 0.878 1.985 0.00 0.00 -0.202 NA BRANCH 26 33 ATOM 32 C LIG 1 8.152 1.033 2.021 0.00 0.00 +0.280 C ATOM 33 O LIG 1 7.570 0.483 0.847 0.00 0.00 -0.466 OA ENDBRANCH 26 33 BRANCH 28 34 ATOM 34 O LIG 1 3.648 -0.985 -1.130 0.00 0.00 -0.479 OA ATOM 35 C LIG 1 4.546 -1.609 -2.043 0.00 0.00 +0.279 C ENDBRANCH 28 34 ENDBRANCH 1 29 BRANCH 2 36 ATOM 36 C LIG 1 1.437 1.303 -1.151 0.00 0.00 +0.083 C ATOM 37 C LIG 1 1.062 0.602 -2.455 0.00 0.00 +0.030 C ATOM 38 C LIG 1 0.829 2.705 -1.076 0.00 0.00 +0.030 C ENDBRANCH 2 36 TORSDOF 6