REMARK Name = BDB011947 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.079 0.877 0.616 0.00 0.00 +0.177 C ATOM 2 C LIG 1 -0.776 1.641 0.585 0.00 0.00 +0.242 C ATOM 3 O LIG 1 -0.780 2.777 0.086 0.00 0.00 -0.273 OA ATOM 4 N LIG 1 0.381 1.061 1.100 0.00 0.00 -0.262 N ATOM 5 C LIG 1 0.494 -0.226 1.792 0.00 0.00 +0.058 A ATOM 6 C LIG 1 -0.388 -1.350 1.702 0.00 0.00 +0.059 A ATOM 7 C LIG 1 -0.062 -2.526 2.439 0.00 0.00 +0.044 A ATOM 8 C LIG 1 1.041 -2.620 3.285 0.00 0.00 +0.054 A ATOM 9 C LIG 1 1.871 -1.528 3.407 0.00 0.00 +0.021 A ATOM 10 N LIG 1 -1.545 -1.473 0.841 0.00 0.00 -0.263 N ATOM 11 C LIG 1 -2.620 -2.323 1.192 0.00 0.00 +0.251 C ATOM 12 O LIG 1 -2.866 -2.714 2.331 0.00 0.00 -0.270 OA ATOM 13 C LIG 1 1.601 -0.370 2.671 0.00 0.00 +0.026 A ATOM 14 C LIG 1 -1.805 -0.421 -0.123 0.00 0.00 +0.145 C ENDROOT BRANCH 11 15 ATOM 15 C LIG 1 -3.499 -2.822 0.107 0.00 0.00 +0.040 A ATOM 16 C LIG 1 -4.879 -2.801 0.288 0.00 0.00 +0.033 A ATOM 17 C LIG 1 -5.666 -3.285 -0.738 0.00 0.00 +0.111 A ATOM 18 N LIG 1 -5.170 -3.790 -1.890 0.00 0.00 -0.263 NA ATOM 19 C LIG 1 -3.826 -3.825 -2.020 0.00 0.00 +0.111 A ATOM 20 C LIG 1 -2.950 -3.358 -1.058 0.00 0.00 +0.033 A ENDBRANCH 11 15 BRANCH 1 22 ATOM 21 C LIG 1 -4.435 1.413 0.060 0.00 0.00 +0.230 C ATOM 22 N LIG 1 -3.096 1.697 -0.052 0.00 0.00 -0.301 N ATOM 23 H LIG 1 -2.809 2.644 -0.287 0.00 0.00 +0.150 HD ATOM 24 O LIG 1 -4.833 0.403 0.639 0.00 0.00 -0.274 OA BRANCH 21 25 ATOM 25 C LIG 1 -5.414 2.462 -0.512 0.00 0.00 +0.137 C ATOM 26 C LIG 1 -4.919 3.184 -1.763 0.00 0.00 +0.034 C BRANCH 25 28 ATOM 27 C LIG 1 -4.885 4.238 1.133 0.00 0.00 +0.101 C ATOM 28 N LIG 1 -5.896 3.371 0.549 0.00 0.00 -0.309 NA ATOM 29 H LIG 1 -6.308 2.797 1.289 0.00 0.00 +0.122 HD ENDBRANCH 25 28 ENDBRANCH 21 25 ENDBRANCH 1 22 BRANCH 8 30 ATOM 30 C LIG 1 1.317 -3.833 3.996 0.00 0.00 +0.099 C ATOM 31 N LIG 1 1.550 -4.820 4.561 0.00 0.00 -0.191 NA ENDBRANCH 8 30 BRANCH 4 32 ATOM 32 C LIG 1 1.600 1.892 0.922 0.00 0.00 +0.171 C BRANCH 32 33 ATOM 33 C LIG 1 2.586 1.228 0.002 0.00 0.00 +0.089 A ATOM 34 C LIG 1 2.425 0.908 -1.368 0.00 0.00 +0.025 A ATOM 35 C LIG 1 3.602 0.249 -1.726 0.00 0.00 +0.075 A ATOM 36 C LIG 1 3.741 -0.349 -2.994 0.00 0.00 +0.028 A ATOM 37 C LIG 1 2.706 -0.192 -3.922 0.00 0.00 +0.002 A ATOM 38 C LIG 1 1.560 0.526 -3.600 0.00 0.00 +0.001 A ATOM 39 N LIG 1 4.434 0.329 -0.609 0.00 0.00 -0.231 N ATOM 40 C LIG 1 1.404 1.076 -2.325 0.00 0.00 +0.012 A ATOM 41 N LIG 1 3.786 0.856 0.457 0.00 0.00 -0.169 NA BRANCH 39 42 ATOM 42 C LIG 1 5.823 0.009 -0.497 0.00 0.00 +0.083 A ATOM 43 C LIG 1 6.415 -0.313 0.743 0.00 0.00 +0.077 A ATOM 44 C LIG 1 7.794 -0.591 0.796 0.00 0.00 +0.021 A ATOM 45 C LIG 1 8.584 -0.541 -0.351 0.00 0.00 +0.001 A ATOM 46 C LIG 1 8.006 -0.203 -1.569 0.00 0.00 +0.002 A ATOM 47 C LIG 1 6.639 0.075 -1.643 0.00 0.00 +0.029 A BRANCH 43 48 ATOM 48 C LIG 1 5.695 -0.439 1.983 0.00 0.00 +0.101 C ATOM 49 N LIG 1 5.188 -0.577 3.018 0.00 0.00 -0.191 NA ENDBRANCH 43 48 ENDBRANCH 39 42 ENDBRANCH 32 33 ENDBRANCH 4 32 TORSDOF 9