REMARK Name = BDB026085 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.041 -0.558 -0.014 0.00 0.00 +0.054 A ATOM 2 C LIG 1 -0.705 0.644 -0.683 0.00 0.00 +0.056 A ATOM 3 C LIG 1 0.632 0.966 -0.930 0.00 0.00 +0.038 A ATOM 4 C LIG 1 1.664 0.111 -0.505 0.00 0.00 +0.044 A ATOM 5 C LIG 1 1.316 -1.077 0.147 0.00 0.00 +0.135 A ATOM 6 F LIG 1 2.260 -1.950 0.534 0.00 0.00 -0.205 F ATOM 7 C LIG 1 -0.014 -1.411 0.395 0.00 0.00 +0.064 A ENDROOT BRANCH 1 15 ATOM 8 C LIG 1 -2.758 -4.066 0.855 0.00 0.00 +0.026 C ATOM 9 C LIG 1 -3.709 -3.046 0.213 0.00 0.00 +0.071 C ATOM 10 N LIG 1 -4.637 -2.553 1.262 0.00 0.00 -0.297 NA ATOM 11 C LIG 1 -6.024 -2.592 0.791 0.00 0.00 +0.105 C ATOM 12 C LIG 1 -4.289 -1.200 1.771 0.00 0.00 +0.071 C ATOM 13 C LIG 1 -4.695 -1.094 3.244 0.00 0.00 +0.026 C ATOM 14 C LIG 1 -2.785 -0.847 1.633 0.00 0.00 +0.123 C ATOM 15 N LIG 1 -2.404 -0.847 0.209 0.00 0.00 -0.325 N ATOM 16 C LIG 1 -2.936 -1.967 -0.598 0.00 0.00 +0.123 C ENDBRANCH 1 15 BRANCH 4 17 ATOM 17 C LIG 1 3.056 0.475 -0.787 0.00 0.00 +0.112 A ATOM 18 S LIG 1 4.278 0.322 0.418 0.00 0.00 -0.063 S ATOM 19 C LIG 1 5.449 0.902 -0.688 0.00 0.00 +0.094 A ATOM 20 C LIG 1 4.819 1.272 -1.858 0.00 0.00 +0.132 A ATOM 21 N LIG 1 3.466 1.004 -1.923 0.00 0.00 -0.246 NA BRANCH 19 22 ATOM 22 C LIG 1 6.840 1.098 -0.342 0.00 0.00 +0.255 C ATOM 23 N LIG 1 7.535 0.073 0.305 0.00 0.00 -0.293 N ATOM 24 C LIG 1 7.130 -1.338 0.335 0.00 0.00 +0.136 C ATOM 25 C LIG 1 8.350 -2.263 0.253 0.00 0.00 +0.179 C ATOM 26 O LIG 1 9.298 -2.053 1.307 0.00 0.00 -0.377 OA ATOM 27 C LIG 1 9.352 -0.700 1.784 0.00 0.00 +0.179 C ATOM 28 C LIG 1 8.903 0.335 0.751 0.00 0.00 +0.136 C ATOM 29 O LIG 1 7.420 2.145 -0.633 0.00 0.00 -0.269 OA ENDBRANCH 19 22 ENDBRANCH 4 17 BRANCH 2 30 ATOM 30 N LIG 1 -1.801 1.449 -1.061 0.00 0.00 -0.280 N ATOM 31 H LIG 1 -2.688 1.025 -0.791 0.00 0.00 +0.155 HD ATOM 32 C LIG 1 -1.785 2.655 -1.713 0.00 0.00 +0.250 C ATOM 33 O LIG 1 -0.808 3.276 -2.110 0.00 0.00 -0.270 OA BRANCH 32 34 ATOM 34 C LIG 1 -3.154 3.185 -1.982 0.00 0.00 +0.065 A ATOM 35 C LIG 1 -4.101 3.589 -0.948 0.00 0.00 +0.073 A ATOM 36 C LIG 1 -5.305 4.075 -1.314 0.00 0.00 +0.083 A ATOM 37 C LIG 1 -5.671 4.198 -2.746 0.00 0.00 +0.249 A ATOM 38 O LIG 1 -6.769 4.619 -3.085 0.00 0.00 -0.268 OA ATOM 39 N LIG 1 -4.707 3.812 -3.642 0.00 0.00 -0.328 N ATOM 40 H LIG 1 -4.945 3.916 -4.622 0.00 0.00 +0.168 HD ATOM 41 C LIG 1 -3.475 3.325 -3.279 0.00 0.00 +0.099 A BRANCH 35 42 ATOM 42 C LIG 1 -3.700 3.486 0.489 0.00 0.00 +0.418 C ATOM 43 F LIG 1 -2.488 4.035 0.739 0.00 0.00 -0.166 F ATOM 44 F LIG 1 -3.651 2.190 0.892 0.00 0.00 -0.166 F ATOM 45 F LIG 1 -4.583 4.104 1.317 0.00 0.00 -0.166 F ENDBRANCH 35 42 ENDBRANCH 32 34 ENDBRANCH 2 30 TORSDOF 6