REMARK Name = BDB011548 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.481 0.352 -0.826 0.00 0.00 +0.204 C ATOM 2 C LIG 1 -3.077 1.760 -0.889 0.00 0.00 +0.142 C ATOM 3 C LIG 1 -3.369 2.311 -2.309 0.00 0.00 +0.078 C ATOM 4 C LIG 1 -4.798 2.007 -2.730 0.00 0.00 +0.164 C ATOM 5 O LIG 1 -5.750 2.661 -1.894 0.00 0.00 -0.379 OA ATOM 6 C LIG 1 -5.336 2.856 -0.541 0.00 0.00 +0.164 C ATOM 7 C LIG 1 -4.400 1.755 -0.067 0.00 0.00 +0.078 C ATOM 8 O LIG 1 -2.236 2.678 -0.193 0.00 0.00 -0.481 OA ATOM 9 C LIG 1 -0.928 2.893 -0.492 0.00 0.00 +0.144 A ATOM 10 C LIG 1 -0.002 2.129 -1.230 0.00 0.00 +0.079 A ATOM 11 C LIG 1 1.301 2.687 -1.312 0.00 0.00 +0.028 A ATOM 12 C LIG 1 1.679 3.892 -0.699 0.00 0.00 +0.021 A ATOM 13 C LIG 1 0.754 4.608 0.034 0.00 0.00 +0.055 A ATOM 14 N LIG 1 -0.259 0.866 -1.904 0.00 0.00 -0.261 N ATOM 15 C LIG 1 -0.535 4.104 0.133 0.00 0.00 +0.066 A ATOM 16 C LIG 1 -1.442 0.134 -1.901 0.00 0.00 +0.244 C ATOM 17 O LIG 1 -1.679 -0.719 -2.768 0.00 0.00 -0.273 OA ENDROOT BRANCH 1 19 ATOM 18 C LIG 1 -2.493 -0.828 1.376 0.00 0.00 +0.230 C ATOM 19 N LIG 1 -1.878 0.000 0.467 0.00 0.00 -0.299 N ATOM 20 H LIG 1 -0.984 0.415 0.697 0.00 0.00 +0.150 HD ATOM 21 O LIG 1 -3.631 -1.258 1.199 0.00 0.00 -0.274 OA BRANCH 18 22 ATOM 22 C LIG 1 -1.673 -1.100 2.666 0.00 0.00 +0.137 C ATOM 23 C LIG 1 -0.248 -1.568 2.373 0.00 0.00 +0.034 C BRANCH 22 25 ATOM 24 C LIG 1 -2.373 -3.412 3.170 0.00 0.00 +0.101 C ATOM 25 N LIG 1 -2.413 -2.010 3.574 0.00 0.00 -0.309 NA ATOM 26 H LIG 1 -3.395 -1.715 3.550 0.00 0.00 +0.122 HD ENDBRANCH 22 25 ENDBRANCH 18 22 ENDBRANCH 1 19 BRANCH 13 27 ATOM 27 C LIG 1 1.117 5.833 0.681 0.00 0.00 +0.099 C ATOM 28 N LIG 1 1.418 6.822 1.209 0.00 0.00 -0.191 NA ENDBRANCH 13 27 BRANCH 14 29 ATOM 29 C LIG 1 0.816 0.215 -2.691 0.00 0.00 +0.171 C BRANCH 29 30 ATOM 30 C LIG 1 1.648 -0.666 -1.792 0.00 0.00 +0.089 A ATOM 31 C LIG 1 1.430 -2.027 -1.452 0.00 0.00 +0.025 A ATOM 32 C LIG 1 2.439 -2.344 -0.540 0.00 0.00 +0.075 A ATOM 33 C LIG 1 2.446 -3.574 0.144 0.00 0.00 +0.028 A ATOM 34 C LIG 1 1.472 -4.521 -0.188 0.00 0.00 +0.002 A ATOM 35 C LIG 1 0.505 -4.246 -1.147 0.00 0.00 +0.001 A ATOM 36 N LIG 1 3.256 -1.221 -0.486 0.00 0.00 -0.231 N ATOM 37 C LIG 1 0.468 -3.002 -1.781 0.00 0.00 +0.012 A ATOM 38 N LIG 1 2.711 -0.168 -1.149 0.00 0.00 -0.169 NA BRANCH 36 39 ATOM 39 C LIG 1 4.487 -1.025 0.202 0.00 0.00 +0.083 A ATOM 40 C LIG 1 5.496 -2.000 0.276 0.00 0.00 +0.077 A ATOM 41 C LIG 1 6.660 -1.725 1.017 0.00 0.00 +0.021 A ATOM 42 C LIG 1 6.837 -0.490 1.644 0.00 0.00 +0.001 A ATOM 43 C LIG 1 5.863 0.495 1.521 0.00 0.00 +0.002 A ATOM 44 C LIG 1 4.699 0.235 0.796 0.00 0.00 +0.029 A BRANCH 40 45 ATOM 45 C LIG 1 5.485 -3.225 -0.474 0.00 0.00 +0.101 C ATOM 46 N LIG 1 5.515 -4.223 -1.065 0.00 0.00 -0.191 NA ENDBRANCH 40 45 ENDBRANCH 36 39 ENDBRANCH 29 30 ENDBRANCH 14 29 TORSDOF 8