REMARK Name = BDB054308 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.585 -0.105 1.381 0.00 0.00 +0.035 A ATOM 2 C LIG 1 0.422 0.428 2.195 0.00 0.00 +0.023 A ATOM 3 C LIG 1 1.758 0.051 2.022 0.00 0.00 +0.005 A ATOM 4 C LIG 1 2.110 -0.867 1.028 0.00 0.00 -0.046 A ATOM 5 C LIG 1 1.106 -1.389 0.206 0.00 0.00 +0.005 A ATOM 6 C LIG 1 -0.230 -1.011 0.382 0.00 0.00 +0.023 A ENDROOT BRANCH 1 10 ATOM 7 N LIG 1 -4.153 0.621 1.438 0.00 0.00 -0.269 N ATOM 8 H LIG 1 -3.925 1.533 1.801 0.00 0.00 +0.156 HD ATOM 9 C LIG 1 -3.074 -0.165 1.056 0.00 0.00 +0.308 C ATOM 10 N LIG 1 -1.905 0.335 1.614 0.00 0.00 -0.269 N ATOM 11 H LIG 1 -2.026 0.975 2.383 0.00 0.00 +0.156 HD ATOM 12 O LIG 1 -3.143 -1.151 0.335 0.00 0.00 -0.252 OA BRANCH 7 16 ATOM 13 C LIG 1 -8.299 0.064 0.738 0.00 0.00 -0.033 A ATOM 14 C LIG 1 -7.792 1.249 1.284 0.00 0.00 +0.007 A ATOM 15 C LIG 1 -6.419 1.408 1.502 0.00 0.00 +0.023 A ATOM 16 C LIG 1 -5.520 0.386 1.179 0.00 0.00 +0.035 A ATOM 17 C LIG 1 -6.020 -0.804 0.653 0.00 0.00 +0.023 A ATOM 18 C LIG 1 -7.395 -0.963 0.435 0.00 0.00 +0.007 A BRANCH 13 19 ATOM 19 C LIG 1 -9.787 -0.115 0.503 0.00 0.00 +0.119 C BRANCH 19 20 ATOM 20 N LIG 1 -10.317 0.290 -0.813 0.00 0.00 -0.299 NA BRANCH 20 22 ATOM 21 C LIG 1 -11.052 2.594 -0.171 0.00 0.00 +0.020 C ATOM 22 C LIG 1 -10.204 1.728 -1.097 0.00 0.00 +0.081 C ENDBRANCH 20 22 BRANCH 20 23 ATOM 23 C LIG 1 -9.808 -0.504 -1.942 0.00 0.00 +0.081 C ATOM 24 C LIG 1 -10.243 -1.965 -1.895 0.00 0.00 +0.020 C ENDBRANCH 20 23 ENDBRANCH 19 20 ENDBRANCH 13 19 ENDBRANCH 7 16 ENDBRANCH 1 10 BRANCH 4 25 ATOM 25 C LIG 1 3.550 -1.265 0.822 0.00 0.00 +0.054 C BRANCH 25 26 ATOM 26 C LIG 1 4.254 -0.372 -0.206 0.00 0.00 +0.107 C BRANCH 26 27 ATOM 27 N LIG 1 5.649 -0.782 -0.343 0.00 0.00 -0.328 N ATOM 28 H LIG 1 6.143 -0.941 0.530 0.00 0.00 +0.147 HD BRANCH 27 29 ATOM 29 C LIG 1 6.412 -0.062 -1.262 0.00 0.00 +0.134 A ATOM 30 C LIG 1 7.812 0.000 -1.191 0.00 0.00 +0.098 A ATOM 31 C LIG 1 8.450 0.734 -2.178 0.00 0.00 +0.234 A ATOM 32 O LIG 1 9.796 0.713 -1.983 0.00 0.00 -0.435 OA ATOM 33 C LIG 1 10.045 -0.042 -0.869 0.00 0.00 +0.157 A ATOM 34 N LIG 1 7.884 1.393 -3.196 0.00 0.00 -0.200 NA ATOM 35 C LIG 1 6.554 1.266 -3.175 0.00 0.00 +0.227 A ATOM 36 C LIG 1 8.845 -0.491 -0.347 0.00 0.00 +0.099 A ATOM 37 CL LIG 1 8.588 -1.420 1.058 0.00 0.00 -0.079 Cl ATOM 38 N LIG 1 5.805 0.593 -2.281 0.00 0.00 -0.220 NA BRANCH 33 39 ATOM 39 C LIG 1 11.457 -0.178 -0.520 0.00 0.00 +0.019 A ATOM 40 C LIG 1 12.366 0.849 -0.822 0.00 0.00 +0.011 A ATOM 41 C LIG 1 13.718 0.734 -0.490 0.00 0.00 +0.001 A ATOM 42 C LIG 1 14.183 -0.413 0.147 0.00 0.00 +0.000 A ATOM 43 C LIG 1 13.298 -1.445 0.447 0.00 0.00 +0.001 A ATOM 44 C LIG 1 11.944 -1.329 0.114 0.00 0.00 +0.011 A ENDBRANCH 33 39 ENDBRANCH 27 29 ENDBRANCH 26 27 ENDBRANCH 25 26 ENDBRANCH 4 25 TORSDOF 11