REMARK Name = BDB011585 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.485 -0.269 -0.467 0.00 0.00 +0.147 A ATOM 2 N LIG 1 0.151 -0.648 -0.341 0.00 0.00 -0.321 N ATOM 3 C LIG 1 -0.594 0.391 -0.859 0.00 0.00 +0.087 A ATOM 4 C LIG 1 -2.058 0.584 -0.970 0.00 0.00 +0.163 C ATOM 5 N LIG 1 -2.341 1.794 -1.796 0.00 0.00 -0.242 N ATOM 6 C LIG 1 -1.372 2.733 -2.172 0.00 0.00 +0.313 C ATOM 7 N LIG 1 -0.061 2.436 -1.912 0.00 0.00 -0.252 N ATOM 8 H LIG 1 0.650 3.084 -2.214 0.00 0.00 +0.158 HD ATOM 9 O LIG 1 -1.621 3.792 -2.754 0.00 0.00 -0.252 OA ATOM 10 C LIG 1 0.317 1.288 -1.308 0.00 0.00 +0.150 A ATOM 11 N LIG 1 1.585 0.915 -1.058 0.00 0.00 -0.212 NA ENDROOT BRANCH 5 12 ATOM 12 C LIG 1 -3.720 2.099 -2.041 0.00 0.00 +0.043 A ATOM 13 C LIG 1 -4.561 1.243 -2.782 0.00 0.00 -0.029 A ATOM 14 C LIG 1 -4.067 0.024 -3.512 0.00 0.00 +0.045 C ATOM 15 C LIG 1 -5.929 1.554 -2.888 0.00 0.00 +0.006 A ATOM 16 C LIG 1 -6.448 2.713 -2.310 0.00 0.00 +0.020 A ATOM 17 C LIG 1 -5.602 3.576 -1.624 0.00 0.00 +0.043 A ATOM 18 CL LIG 1 -6.239 5.009 -0.915 0.00 0.00 -0.083 Cl ATOM 19 C LIG 1 -4.249 3.280 -1.492 0.00 0.00 +0.043 A ENDBRANCH 5 12 BRANCH 4 20 ATOM 20 C LIG 1 -2.796 0.591 0.381 0.00 0.00 -0.018 A ATOM 21 C LIG 1 -2.506 1.458 1.462 0.00 0.00 -0.044 A ATOM 22 C LIG 1 -1.409 2.488 1.434 0.00 0.00 +0.044 C ATOM 23 C LIG 1 -3.258 1.353 2.651 0.00 0.00 +0.023 A ATOM 24 C LIG 1 -4.293 0.430 2.769 0.00 0.00 +0.041 A ATOM 25 CL LIG 1 -5.194 0.331 4.231 0.00 0.00 -0.084 Cl ATOM 26 C LIG 1 -4.603 -0.409 1.710 0.00 0.00 +0.020 A ATOM 27 C LIG 1 -3.863 -0.327 0.530 0.00 0.00 +0.007 A ENDBRANCH 4 20 BRANCH 1 29 ATOM 28 C LIG 1 3.338 -1.904 -0.861 0.00 0.00 +0.131 A ATOM 29 C LIG 1 2.647 -1.025 -0.010 0.00 0.00 +0.060 A ATOM 30 C LIG 1 3.130 -0.820 1.287 0.00 0.00 +0.028 A ATOM 31 C LIG 1 4.259 -1.516 1.731 0.00 0.00 +0.038 A ATOM 32 C LIG 1 4.906 -2.435 0.898 0.00 0.00 +0.016 A ATOM 33 C LIG 1 4.444 -2.627 -0.404 0.00 0.00 +0.047 A BRANCH 31 34 ATOM 34 C LIG 1 4.705 -1.329 3.127 0.00 0.00 +0.246 C ATOM 35 N LIG 1 6.025 -0.952 3.371 0.00 0.00 -0.304 N ATOM 36 C LIG 1 6.447 -0.857 4.758 0.00 0.00 +0.132 C ATOM 37 C LIG 1 6.864 -0.258 2.404 0.00 0.00 +0.132 C ATOM 38 O LIG 1 3.877 -1.540 4.011 0.00 0.00 -0.270 OA ENDBRANCH 31 34 BRANCH 28 40 ATOM 39 C LIG 1 3.567 -1.315 -3.067 0.00 0.00 +0.277 C ATOM 40 O LIG 1 2.883 -2.151 -2.132 0.00 0.00 -0.494 OA ENDBRANCH 28 40 ENDBRANCH 1 29 BRANCH 2 41 ATOM 41 C LIG 1 -0.396 -1.875 0.232 0.00 0.00 +0.083 C ATOM 42 C LIG 1 -0.264 -1.928 1.754 0.00 0.00 +0.030 C ATOM 43 C LIG 1 0.112 -3.157 -0.427 0.00 0.00 +0.030 C ENDBRANCH 2 41 TORSDOF 6