REMARK Name = BDB005446 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.411 -0.649 1.055 0.00 0.00 +0.146 A ATOM 2 N LIG 1 0.682 0.308 0.343 0.00 0.00 -0.322 N ATOM 3 C LIG 1 -0.626 -0.004 0.557 0.00 0.00 +0.077 A ATOM 4 C LIG 1 -1.977 0.434 0.141 0.00 0.00 +0.162 C ATOM 5 N LIG 1 -2.793 -0.535 0.935 0.00 0.00 -0.237 N ATOM 6 C LIG 1 -2.007 -1.454 1.686 0.00 0.00 +0.273 C ATOM 7 O LIG 1 -2.332 -2.367 2.428 0.00 0.00 -0.268 OA ATOM 8 C LIG 1 -0.646 -1.064 1.403 0.00 0.00 +0.150 A ATOM 9 N LIG 1 0.603 -1.462 1.733 0.00 0.00 -0.222 NA ENDROOT BRANCH 4 10 ATOM 10 C LIG 1 -2.173 0.325 -1.370 0.00 0.00 -0.018 A ATOM 11 C LIG 1 -2.352 1.462 -2.196 0.00 0.00 -0.044 A ATOM 12 C LIG 1 -2.435 2.867 -1.656 0.00 0.00 +0.044 C ATOM 13 C LIG 1 -2.490 1.289 -3.587 0.00 0.00 +0.023 A ATOM 14 C LIG 1 -2.443 0.019 -4.159 0.00 0.00 +0.041 A ATOM 15 CL LIG 1 -2.592 -0.155 -5.863 0.00 0.00 -0.084 Cl ATOM 16 C LIG 1 -2.271 -1.103 -3.361 0.00 0.00 +0.020 A ATOM 17 C LIG 1 -2.139 -0.951 -1.980 0.00 0.00 +0.007 A ENDBRANCH 4 10 BRANCH 5 18 ATOM 18 C LIG 1 -4.205 -0.490 1.029 0.00 0.00 +0.130 A ATOM 19 N LIG 1 -4.824 -1.410 1.798 0.00 0.00 -0.240 NA ATOM 20 C LIG 1 -6.169 -1.395 1.918 0.00 0.00 +0.114 A ATOM 21 C LIG 1 -6.974 -0.474 1.289 0.00 0.00 +0.040 A ATOM 22 C LIG 1 -6.340 0.470 0.503 0.00 0.00 +0.046 A ATOM 23 CL LIG 1 -7.275 1.660 -0.320 0.00 0.00 -0.083 Cl ATOM 24 C LIG 1 -4.953 0.473 0.366 0.00 0.00 +0.064 A ENDBRANCH 5 18 BRANCH 1 26 ATOM 25 C LIG 1 3.584 -1.391 0.066 0.00 0.00 +0.131 A ATOM 26 C LIG 1 2.867 -0.762 1.091 0.00 0.00 +0.059 A ATOM 27 C LIG 1 3.564 -0.293 2.213 0.00 0.00 +0.021 A ATOM 28 C LIG 1 4.963 -0.392 2.289 0.00 0.00 -0.021 A ATOM 29 C LIG 1 5.664 -0.963 1.220 0.00 0.00 +0.009 A ATOM 30 C LIG 1 4.978 -1.466 0.114 0.00 0.00 +0.047 A BRANCH 25 32 ATOM 31 C LIG 1 2.907 -3.316 -1.001 0.00 0.00 +0.277 C ATOM 32 O LIG 1 2.918 -1.886 -1.027 0.00 0.00 -0.494 OA ENDBRANCH 25 32 BRANCH 28 33 ATOM 33 C LIG 1 5.689 0.125 3.498 0.00 0.00 +0.191 C BRANCH 33 34 ATOM 34 O LIG 1 5.796 1.537 3.407 0.00 0.00 -0.390 OA ATOM 35 H LIG 1 6.215 1.836 4.230 0.00 0.00 +0.210 HD ENDBRANCH 33 34 ENDBRANCH 28 33 ENDBRANCH 1 26 BRANCH 2 36 ATOM 36 C LIG 1 1.160 1.446 -0.433 0.00 0.00 +0.083 C ATOM 37 C LIG 1 2.154 2.339 0.314 0.00 0.00 +0.030 C ATOM 38 C LIG 1 1.678 1.059 -1.816 0.00 0.00 +0.030 C ENDBRANCH 2 36 TORSDOF 7