REMARK Name = BDB030665 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.592 1.339 -0.098 0.00 0.00 +0.051 A ATOM 2 C LIG 1 -2.362 -0.025 0.210 0.00 0.00 +0.057 A ATOM 3 C LIG 1 -1.060 -0.525 0.298 0.00 0.00 +0.053 A ATOM 4 C LIG 1 0.032 0.325 0.077 0.00 0.00 +0.069 A ATOM 5 C LIG 1 -0.191 1.676 -0.229 0.00 0.00 +0.030 A ATOM 6 C LIG 1 -1.493 2.176 -0.316 0.00 0.00 +0.027 A ENDROOT BRANCH 1 11 ATOM 7 C LIG 1 -5.683 5.098 -2.118 0.00 0.00 +0.105 C ATOM 8 N LIG 1 -5.700 4.047 -1.105 0.00 0.00 -0.302 NA ATOM 9 C LIG 1 -5.694 2.696 -1.708 0.00 0.00 +0.103 C ATOM 10 C LIG 1 -4.345 1.950 -1.616 0.00 0.00 +0.120 C ATOM 11 N LIG 1 -3.934 1.789 -0.197 0.00 0.00 -0.326 N ATOM 12 C LIG 1 -4.264 2.953 0.667 0.00 0.00 +0.120 C ATOM 13 C LIG 1 -4.585 4.224 -0.149 0.00 0.00 +0.103 C ENDBRANCH 1 11 BRANCH 4 14 ATOM 14 N LIG 1 1.362 -0.163 0.159 0.00 0.00 -0.219 N ATOM 15 N LIG 1 2.431 0.650 -0.049 0.00 0.00 -0.060 NA ATOM 16 N LIG 1 3.538 -0.065 0.089 0.00 0.00 -0.124 NA ATOM 17 C LIG 1 3.180 -1.354 0.388 0.00 0.00 +0.167 A ATOM 18 C LIG 1 1.804 -1.433 0.435 0.00 0.00 +0.149 A BRANCH 17 19 ATOM 19 C LIG 1 4.134 -2.431 0.608 0.00 0.00 +0.266 C ATOM 20 N LIG 1 5.447 -2.036 0.502 0.00 0.00 -0.310 N ATOM 21 H LIG 1 5.622 -1.117 0.092 0.00 0.00 +0.149 HD ATOM 22 O LIG 1 3.791 -3.583 0.855 0.00 0.00 -0.268 OA BRANCH 20 23 ATOM 23 C LIG 1 6.538 -2.979 0.472 0.00 0.00 +0.106 C BRANCH 23 24 ATOM 24 C LIG 1 7.889 -2.305 0.710 0.00 0.00 +0.034 C BRANCH 24 25 ATOM 25 C LIG 1 8.303 -1.335 -0.410 0.00 0.00 +0.086 C BRANCH 25 26 ATOM 26 N LIG 1 7.382 -0.196 -0.579 0.00 0.00 -0.298 NA ATOM 27 C LIG 1 7.595 0.488 -1.876 0.00 0.00 +0.112 C ATOM 28 C LIG 1 8.875 1.340 -1.932 0.00 0.00 +0.175 C ATOM 29 O LIG 1 8.897 2.315 -0.883 0.00 0.00 -0.377 OA ATOM 30 C LIG 1 8.781 1.687 0.399 0.00 0.00 +0.175 C ATOM 31 C LIG 1 7.511 0.822 0.493 0.00 0.00 +0.112 C ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 20 23 ENDBRANCH 17 19 ENDBRANCH 4 14 BRANCH 2 32 ATOM 32 N LIG 1 -3.523 -0.795 0.434 0.00 0.00 -0.280 N ATOM 33 H LIG 1 -4.363 -0.230 0.332 0.00 0.00 +0.155 HD ATOM 34 C LIG 1 -3.623 -2.142 0.692 0.00 0.00 +0.248 C ATOM 35 O LIG 1 -2.701 -2.951 0.703 0.00 0.00 -0.270 OA BRANCH 34 36 ATOM 36 C LIG 1 -5.007 -2.641 0.940 0.00 0.00 +0.041 A ATOM 37 C LIG 1 -5.998 -1.837 1.526 0.00 0.00 +0.025 A ATOM 38 C LIG 1 -7.292 -2.343 1.741 0.00 0.00 +0.059 A ATOM 39 C LIG 1 -7.570 -3.670 1.385 0.00 0.00 +0.057 A ATOM 40 C LIG 1 -6.578 -4.467 0.825 0.00 0.00 +0.118 A ATOM 41 C LIG 1 -5.300 -3.968 0.601 0.00 0.00 +0.058 A BRANCH 38 42 ATOM 42 C LIG 1 -8.351 -1.487 2.390 0.00 0.00 +0.418 C ATOM 43 F LIG 1 -8.217 -0.166 2.084 0.00 0.00 -0.166 F ATOM 44 F LIG 1 -9.618 -1.826 2.023 0.00 0.00 -0.166 F ATOM 45 F LIG 1 -8.317 -1.561 3.748 0.00 0.00 -0.166 F ENDBRANCH 38 42 BRANCH 40 46 ATOM 46 O LIG 1 -6.904 -5.752 0.509 0.00 0.00 -0.507 OA ATOM 47 H LIG 1 -6.111 -6.207 0.177 0.00 0.00 +0.292 HD ENDBRANCH 40 46 ENDBRANCH 34 36 ENDBRANCH 2 32 TORSDOF 11