REMARK Name = BDB011579 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.737 0.699 0.779 0.00 0.00 +0.148 A ATOM 2 N LIG 1 1.665 0.678 -0.120 0.00 0.00 -0.321 N ATOM 3 C LIG 1 0.521 0.609 0.643 0.00 0.00 +0.087 A ATOM 4 C LIG 1 -0.914 0.426 0.298 0.00 0.00 +0.163 C ATOM 5 N LIG 1 -1.728 0.896 1.459 0.00 0.00 -0.242 N ATOM 6 C LIG 1 -1.258 0.930 2.778 0.00 0.00 +0.313 C ATOM 7 N LIG 1 0.091 0.777 2.966 0.00 0.00 -0.252 N ATOM 8 H LIG 1 0.462 0.892 3.897 0.00 0.00 +0.158 HD ATOM 9 O LIG 1 -1.958 1.161 3.766 0.00 0.00 -0.252 OA ATOM 10 C LIG 1 0.955 0.729 1.926 0.00 0.00 +0.150 A ATOM 11 N LIG 1 2.295 0.784 2.026 0.00 0.00 -0.212 NA ENDROOT BRANCH 5 12 ATOM 12 C LIG 1 -3.088 1.243 1.191 0.00 0.00 +0.043 A ATOM 13 C LIG 1 -4.180 0.543 1.743 0.00 0.00 -0.029 A ATOM 14 C LIG 1 -4.035 -0.657 2.639 0.00 0.00 +0.045 C ATOM 15 C LIG 1 -5.486 0.979 1.449 0.00 0.00 +0.006 A ATOM 16 C LIG 1 -5.710 2.065 0.603 0.00 0.00 +0.020 A ATOM 17 C LIG 1 -4.626 2.735 0.048 0.00 0.00 +0.043 A ATOM 18 CL LIG 1 -4.893 4.070 -1.004 0.00 0.00 -0.083 Cl ATOM 19 C LIG 1 -3.324 2.333 0.338 0.00 0.00 +0.043 A ENDBRANCH 5 12 BRANCH 4 20 ATOM 20 C LIG 1 -1.271 -1.031 -0.057 0.00 0.00 -0.018 A ATOM 21 C LIG 1 -2.141 -1.368 -1.126 0.00 0.00 -0.044 A ATOM 22 C LIG 1 -2.807 -0.348 -2.013 0.00 0.00 +0.044 C ATOM 23 C LIG 1 -2.459 -2.721 -1.359 0.00 0.00 +0.023 A ATOM 24 C LIG 1 -1.924 -3.733 -0.567 0.00 0.00 +0.041 A ATOM 25 CL LIG 1 -2.325 -5.375 -0.886 0.00 0.00 -0.084 Cl ATOM 26 C LIG 1 -1.073 -3.420 0.481 0.00 0.00 +0.020 A ATOM 27 C LIG 1 -0.758 -2.084 0.737 0.00 0.00 +0.007 A ENDBRANCH 4 20 BRANCH 1 29 ATOM 28 C LIG 1 4.781 -0.330 -0.296 0.00 0.00 +0.134 A ATOM 29 C LIG 1 4.159 0.697 0.432 0.00 0.00 +0.077 A ATOM 30 C LIG 1 4.965 1.737 0.886 0.00 0.00 +0.125 A ATOM 31 N LIG 1 6.290 1.849 0.628 0.00 0.00 -0.262 NA ATOM 32 C LIG 1 6.847 0.858 -0.093 0.00 0.00 +0.114 A ATOM 33 C LIG 1 6.146 -0.239 -0.570 0.00 0.00 +0.066 A BRANCH 28 35 ATOM 34 C LIG 1 4.632 -2.556 -1.139 0.00 0.00 +0.277 C ATOM 35 O LIG 1 3.982 -1.365 -0.711 0.00 0.00 -0.494 OA ENDBRANCH 28 35 ENDBRANCH 1 29 BRANCH 2 36 ATOM 36 C LIG 1 1.782 0.836 -1.569 0.00 0.00 +0.083 C ATOM 37 C LIG 1 1.194 2.163 -2.056 0.00 0.00 +0.030 C ATOM 38 C LIG 1 1.241 -0.349 -2.363 0.00 0.00 +0.030 C ENDBRANCH 2 36 TORSDOF 5