REMARK Name = BDB004411 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.697 0.309 0.886 0.00 0.00 +0.223 A ATOM 2 N LIG 1 -0.365 0.556 2.168 0.00 0.00 -0.193 NA ATOM 3 C LIG 1 -1.439 0.653 2.972 0.00 0.00 +0.188 A ATOM 4 C LIG 1 -2.766 0.499 2.493 0.00 0.00 +0.081 A ATOM 5 C LIG 1 -3.585 0.687 3.587 0.00 0.00 +0.046 A ATOM 6 N LIG 1 -2.715 0.902 4.628 0.00 0.00 -0.279 N ATOM 7 H LIG 1 -2.943 1.069 5.603 0.00 0.00 +0.189 HD ATOM 8 C LIG 1 -5.048 0.699 3.807 0.00 0.00 +0.066 C ATOM 9 C LIG 1 -3.086 0.236 1.155 0.00 0.00 +0.139 A ATOM 10 N LIG 1 -1.418 0.898 4.284 0.00 0.00 -0.153 NA ATOM 11 N LIG 1 -1.962 0.157 0.378 0.00 0.00 -0.198 NA ENDROOT BRANCH 1 12 ATOM 12 N LIG 1 0.290 0.160 -0.083 0.00 0.00 -0.281 N ATOM 13 H LIG 1 -0.126 -0.043 -0.983 0.00 0.00 +0.155 HD BRANCH 12 19 ATOM 14 C LIG 1 4.587 1.103 2.193 0.00 0.00 +0.044 C ATOM 15 C LIG 1 3.884 0.654 0.940 0.00 0.00 -0.045 A ATOM 16 C LIG 1 4.543 0.345 -0.269 0.00 0.00 -0.038 A ATOM 17 C LIG 1 3.756 -0.054 -1.366 0.00 0.00 +0.051 A ATOM 18 C LIG 1 2.364 -0.134 -1.269 0.00 0.00 +0.142 A ATOM 19 C LIG 1 1.688 0.230 -0.097 0.00 0.00 +0.076 A ATOM 20 C LIG 1 2.469 0.608 0.996 0.00 0.00 +0.030 A BRANCH 16 21 ATOM 21 C LIG 1 6.051 0.391 -0.487 0.00 0.00 +0.022 C ATOM 22 C LIG 1 6.706 1.747 -0.201 0.00 0.00 +0.023 C ATOM 23 C LIG 1 8.191 1.734 -0.592 0.00 0.00 +0.084 C ATOM 24 N LIG 1 8.846 0.428 -0.413 0.00 0.00 -0.305 NA ATOM 25 C LIG 1 10.280 0.586 -0.190 0.00 0.00 +0.104 C ATOM 26 C LIG 1 8.217 -0.371 0.637 0.00 0.00 +0.084 C ATOM 27 C LIG 1 6.794 -0.759 0.221 0.00 0.00 +0.023 C ENDBRANCH 16 21 BRANCH 18 28 ATOM 28 O LIG 1 1.616 -0.510 -2.362 0.00 0.00 -0.488 OA BRANCH 28 29 ATOM 29 C LIG 1 1.802 -1.897 -2.697 0.00 0.00 +0.167 C ATOM 30 C LIG 1 0.480 -2.621 -2.457 0.00 0.00 +0.051 C ATOM 31 C LIG 1 2.193 -1.973 -4.168 0.00 0.00 +0.051 C ENDBRANCH 28 29 ENDBRANCH 18 28 ENDBRANCH 12 19 ENDBRANCH 1 12 BRANCH 9 32 ATOM 32 N LIG 1 -4.376 0.034 0.636 0.00 0.00 -0.297 N ATOM 33 H LIG 1 -5.015 -0.293 1.364 0.00 0.00 +0.154 HD BRANCH 32 34 ATOM 34 C LIG 1 -4.804 -0.257 -0.680 0.00 0.00 +0.058 A ATOM 35 C LIG 1 -6.075 -0.798 -0.965 0.00 0.00 +0.110 A ATOM 36 C LIG 1 -6.476 -1.098 -2.281 0.00 0.00 +0.029 A ATOM 37 C LIG 1 -5.634 -0.815 -3.350 0.00 0.00 +0.002 A ATOM 38 C LIG 1 -4.401 -0.228 -3.105 0.00 0.00 +0.002 A ATOM 39 C LIG 1 -4.000 0.049 -1.792 0.00 0.00 +0.025 A BRANCH 35 40 ATOM 40 S LIG 1 -7.269 -1.155 0.310 0.00 0.00 +0.001 S ATOM 41 O LIG 1 -6.616 -0.992 1.598 0.00 0.00 -0.169 OA ATOM 42 O LIG 1 -7.883 -2.424 -0.036 0.00 0.00 -0.169 OA BRANCH 40 43 ATOM 43 C LIG 1 -8.505 0.140 0.135 0.00 0.00 +0.130 C ATOM 44 C LIG 1 -9.653 -0.104 1.113 0.00 0.00 +0.032 C ATOM 45 C LIG 1 -7.912 1.529 0.349 0.00 0.00 +0.032 C ENDBRANCH 40 43 ENDBRANCH 35 40 ENDBRANCH 32 34 ENDBRANCH 9 32 TORSDOF 9