REMARK Name = BDB025645 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.728 -1.584 0.247 0.00 0.00 +0.054 A ATOM 2 C LIG 1 -1.411 -0.232 0.531 0.00 0.00 +0.056 A ATOM 3 C LIG 1 -0.123 0.245 0.273 0.00 0.00 +0.036 A ATOM 4 C LIG 1 0.863 -0.571 -0.315 0.00 0.00 +0.019 A ATOM 5 C LIG 1 0.514 -1.895 -0.611 0.00 0.00 +0.133 A ATOM 6 F LIG 1 1.405 -2.720 -1.183 0.00 0.00 -0.205 F ATOM 7 C LIG 1 -0.755 -2.401 -0.335 0.00 0.00 +0.064 A ENDROOT BRANCH 1 15 ATOM 8 C LIG 1 -5.367 -2.680 2.398 0.00 0.00 +0.026 C ATOM 9 C LIG 1 -4.581 -3.702 1.568 0.00 0.00 +0.071 C ATOM 10 N LIG 1 -5.333 -3.937 0.304 0.00 0.00 -0.297 NA ATOM 11 C LIG 1 -5.696 -5.350 0.177 0.00 0.00 +0.105 C ATOM 12 C LIG 1 -4.606 -3.433 -0.891 0.00 0.00 +0.071 C ATOM 13 C LIG 1 -5.555 -3.297 -2.091 0.00 0.00 +0.026 C ATOM 14 C LIG 1 -3.926 -2.051 -0.653 0.00 0.00 +0.123 C ATOM 15 N LIG 1 -3.032 -2.044 0.530 0.00 0.00 -0.325 N ATOM 16 C LIG 1 -3.107 -3.251 1.374 0.00 0.00 +0.123 C ENDBRANCH 1 15 BRANCH 4 17 ATOM 17 C LIG 1 2.208 -0.032 -0.586 0.00 0.00 -0.015 A ATOM 18 C LIG 1 2.381 1.202 -1.228 0.00 0.00 +0.010 A ATOM 19 C LIG 1 3.660 1.731 -1.459 0.00 0.00 +0.024 A ATOM 20 C LIG 1 4.826 1.062 -1.061 0.00 0.00 +0.030 A ATOM 21 C LIG 1 4.641 -0.176 -0.429 0.00 0.00 +0.024 A ATOM 22 C LIG 1 3.365 -0.713 -0.195 0.00 0.00 +0.010 A BRANCH 20 23 ATOM 23 N LIG 1 6.085 1.587 -1.284 0.00 0.00 -0.326 N ATOM 24 C LIG 1 6.326 2.668 -2.253 0.00 0.00 +0.133 C ATOM 25 C LIG 1 7.794 2.643 -2.715 0.00 0.00 +0.178 C ATOM 26 O LIG 1 8.744 2.803 -1.652 0.00 0.00 -0.377 OA ATOM 27 C LIG 1 8.266 2.324 -0.388 0.00 0.00 +0.178 C ATOM 28 C LIG 1 7.255 1.168 -0.494 0.00 0.00 +0.133 C ENDBRANCH 20 23 ENDBRANCH 4 17 BRANCH 2 29 ATOM 29 N LIG 1 -2.452 0.518 1.115 0.00 0.00 -0.280 N ATOM 30 H LIG 1 -3.242 -0.069 1.385 0.00 0.00 +0.155 HD ATOM 31 C LIG 1 -2.646 1.836 1.396 0.00 0.00 +0.250 C ATOM 32 O LIG 1 -3.623 2.199 2.049 0.00 0.00 -0.270 OA BRANCH 31 33 ATOM 33 C LIG 1 -1.721 2.865 0.862 0.00 0.00 +0.065 A ATOM 34 C LIG 1 -0.831 3.643 1.717 0.00 0.00 +0.073 A ATOM 35 C LIG 1 -0.015 4.558 1.156 0.00 0.00 +0.083 A ATOM 36 C LIG 1 -0.039 4.795 -0.309 0.00 0.00 +0.249 A ATOM 37 O LIG 1 0.706 5.611 -0.835 0.00 0.00 -0.268 OA ATOM 38 N LIG 1 -0.941 4.044 -1.021 0.00 0.00 -0.328 N ATOM 39 H LIG 1 -0.974 4.224 -2.018 0.00 0.00 +0.168 HD ATOM 40 C LIG 1 -1.769 3.106 -0.458 0.00 0.00 +0.099 A BRANCH 34 41 ATOM 41 C LIG 1 -0.834 3.369 3.190 0.00 0.00 +0.418 C ATOM 42 F LIG 1 -1.980 3.766 3.791 0.00 0.00 -0.166 F ATOM 43 F LIG 1 0.176 4.022 3.827 0.00 0.00 -0.166 F ATOM 44 F LIG 1 -0.660 2.051 3.463 0.00 0.00 -0.166 F ENDBRANCH 34 41 ENDBRANCH 31 33 ENDBRANCH 2 29 TORSDOF 6