REMARK Name = BDB031852 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.171 -1.711 1.892 0.00 0.00 -0.041 A ATOM 2 C LIG 1 -2.982 -0.328 2.078 0.00 0.00 +0.031 A ATOM 3 C LIG 1 -1.752 0.236 1.721 0.00 0.00 +0.068 A ATOM 4 C LIG 1 -0.692 -0.505 1.219 0.00 0.00 +0.041 A ATOM 5 C LIG 1 0.352 0.446 0.985 0.00 0.00 +0.152 A ATOM 6 N LIG 1 -0.044 1.680 1.314 0.00 0.00 -0.158 NA ATOM 7 C LIG 1 -0.859 -1.893 1.066 0.00 0.00 +0.014 A ATOM 8 N LIG 1 -1.298 1.523 1.759 0.00 0.00 -0.275 N ATOM 9 H LIG 1 -1.802 2.345 2.072 0.00 0.00 +0.189 HD ATOM 10 C LIG 1 -2.092 -2.471 1.407 0.00 0.00 +0.005 A ENDROOT BRANCH 1 15 ATOM 11 C LIG 1 -5.479 0.414 -1.516 0.00 0.00 +0.120 A ATOM 12 C LIG 1 -5.072 -0.615 -0.660 0.00 0.00 +0.052 A ATOM 13 C LIG 1 -5.899 -0.979 0.396 0.00 0.00 -0.007 A ATOM 14 C LIG 1 -5.776 -1.997 1.496 0.00 0.00 +0.081 C ATOM 15 C LIG 1 -4.497 -2.356 2.228 0.00 0.00 +0.040 C ATOM 16 C LIG 1 -7.068 -1.859 2.269 0.00 0.00 +0.228 C ATOM 17 N LIG 1 -7.801 -0.857 1.661 0.00 0.00 -0.284 N ATOM 18 H LIG 1 -8.712 -0.573 1.986 0.00 0.00 +0.155 HD ATOM 19 O LIG 1 -7.379 -2.520 3.246 0.00 0.00 -0.274 OA ATOM 20 C LIG 1 -5.142 -3.338 1.269 0.00 0.00 +0.031 C ATOM 21 C LIG 1 -7.132 -0.327 0.556 0.00 0.00 +0.038 A ATOM 22 C LIG 1 -7.572 0.675 -0.280 0.00 0.00 +0.027 A ATOM 23 C LIG 1 -6.725 1.044 -1.327 0.00 0.00 +0.047 A BRANCH 11 25 ATOM 24 C LIG 1 -3.415 0.439 -2.697 0.00 0.00 +0.277 C ATOM 25 O LIG 1 -4.758 0.896 -2.576 0.00 0.00 -0.495 OA ENDBRANCH 11 25 ENDBRANCH 1 15 BRANCH 5 26 ATOM 26 N LIG 1 1.556 0.073 0.489 0.00 0.00 -0.293 N ATOM 27 H LIG 1 1.713 -0.916 0.309 0.00 0.00 +0.154 HD BRANCH 26 28 ATOM 28 C LIG 1 2.719 0.807 0.168 0.00 0.00 +0.095 A ATOM 29 C LIG 1 3.854 0.133 -0.325 0.00 0.00 +0.237 A ATOM 30 N LIG 1 5.027 0.716 -0.665 0.00 0.00 -0.207 NA ATOM 31 C LIG 1 5.092 2.062 -0.518 0.00 0.00 +0.129 A ATOM 32 C LIG 1 4.029 2.827 -0.047 0.00 0.00 +0.035 A ATOM 33 C LIG 1 2.838 2.188 0.300 0.00 0.00 +0.031 A BRANCH 31 34 ATOM 34 C LIG 1 6.366 2.761 -0.898 0.00 0.00 +0.265 C ATOM 35 N LIG 1 7.465 2.007 -1.251 0.00 0.00 -0.285 N ATOM 36 C LIG 1 8.834 2.494 -1.355 0.00 0.00 +0.185 C ATOM 37 C LIG 1 9.305 1.037 -1.233 0.00 0.00 +0.280 C ATOM 38 F LIG 1 10.211 0.791 -0.256 0.00 0.00 -0.202 F ATOM 39 F LIG 1 9.810 0.487 -2.365 0.00 0.00 -0.202 F ATOM 40 C LIG 1 7.853 0.651 -0.902 0.00 0.00 +0.185 C ATOM 41 O LIG 1 6.412 3.991 -0.898 0.00 0.00 -0.268 OA ENDBRANCH 31 34 BRANCH 29 42 ATOM 42 O LIG 1 3.718 -1.245 -0.456 0.00 0.00 -0.478 OA ATOM 43 C LIG 1 4.875 -1.877 -0.992 0.00 0.00 +0.279 C ENDBRANCH 29 42 ENDBRANCH 26 28 ENDBRANCH 5 26 TORSDOF 6