REMARK Name = BDB034550 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.607 0.758 0.797 0.00 0.00 +0.077 C ATOM 2 N LIG 1 -2.747 0.008 0.222 0.00 0.00 -0.309 N ATOM 3 C LIG 1 -3.994 0.756 0.443 0.00 0.00 +0.125 C ATOM 4 C LIG 1 -3.545 2.152 0.928 0.00 0.00 +0.076 C ATOM 5 C LIG 1 -2.270 1.812 1.698 0.00 0.00 +0.043 C ENDROOT BRANCH 2 6 ATOM 6 C LIG 1 -2.588 -0.884 -0.830 0.00 0.00 +0.143 A ATOM 7 N LIG 1 -1.413 -1.029 -1.387 0.00 0.00 -0.156 NA ATOM 8 N LIG 1 -1.285 -1.904 -2.421 0.00 0.00 -0.241 N ATOM 9 H LIG 1 -0.367 -1.968 -2.848 0.00 0.00 +0.192 HD ATOM 10 C LIG 1 -2.284 -2.669 -2.960 0.00 0.00 +0.277 A ATOM 11 O LIG 1 -2.086 -3.419 -3.908 0.00 0.00 -0.266 OA ATOM 12 C LIG 1 -3.599 -2.535 -2.325 0.00 0.00 +0.124 A ATOM 13 C LIG 1 -3.752 -1.684 -1.303 0.00 0.00 +0.063 A BRANCH 12 14 ATOM 14 C LIG 1 -4.661 -3.388 -2.891 0.00 0.00 +0.423 C ATOM 15 F LIG 1 -4.907 -3.130 -4.200 0.00 0.00 -0.166 F ATOM 16 F LIG 1 -4.397 -4.713 -2.771 0.00 0.00 -0.166 F ATOM 17 F LIG 1 -5.849 -3.190 -2.249 0.00 0.00 -0.166 F ENDBRANCH 12 14 ENDBRANCH 2 6 BRANCH 4 18 ATOM 18 N LIG 1 -4.490 2.993 1.664 0.00 0.00 -0.298 NA ATOM 19 C LIG 1 -5.690 3.336 0.904 0.00 0.00 +0.085 C ATOM 20 C LIG 1 -6.550 4.032 1.946 0.00 0.00 +0.017 C ATOM 21 C LIG 1 -6.148 3.397 3.272 0.00 0.00 +0.017 C ATOM 22 C LIG 1 -4.969 2.487 2.948 0.00 0.00 +0.085 C ENDBRANCH 4 18 BRANCH 1 23 ATOM 23 C LIG 1 -0.680 -0.179 1.590 0.00 0.00 +0.032 C BRANCH 23 24 ATOM 24 C LIG 1 0.495 0.528 2.263 0.00 0.00 +0.098 C BRANCH 24 26 ATOM 25 O LIG 1 1.145 2.417 0.979 0.00 0.00 -0.276 OA ATOM 26 C LIG 1 1.383 1.240 1.260 0.00 0.00 +0.216 C ATOM 27 N LIG 1 2.411 0.531 0.668 0.00 0.00 -0.298 N ATOM 28 C LIG 1 2.755 -0.865 0.970 0.00 0.00 +0.126 C ATOM 29 C LIG 1 3.695 -1.506 -0.067 0.00 0.00 +0.127 C ATOM 30 N LIG 1 4.886 -0.684 -0.253 0.00 0.00 -0.297 N ATOM 31 C LIG 1 4.748 0.774 -0.223 0.00 0.00 +0.127 C ATOM 32 C LIG 1 3.273 1.211 -0.305 0.00 0.00 +0.126 C BRANCH 30 33 ATOM 33 C LIG 1 5.978 -1.232 -0.886 0.00 0.00 +0.218 A ATOM 34 N LIG 1 7.040 -0.450 -1.147 0.00 0.00 -0.222 NA ATOM 35 C LIG 1 8.109 -1.012 -1.747 0.00 0.00 +0.128 A ATOM 36 C LIG 1 8.172 -2.334 -2.104 0.00 0.00 +0.091 A ATOM 37 C LIG 1 7.050 -3.061 -1.803 0.00 0.00 +0.128 A ATOM 38 N LIG 1 5.960 -2.538 -1.203 0.00 0.00 -0.222 NA BRANCH 36 39 ATOM 39 C LIG 1 9.367 -2.916 -2.761 0.00 0.00 +0.420 C ATOM 40 F LIG 1 10.492 -2.790 -2.006 0.00 0.00 -0.166 F ATOM 41 F LIG 1 9.649 -2.320 -3.951 0.00 0.00 -0.166 F ATOM 42 F LIG 1 9.246 -4.245 -3.030 0.00 0.00 -0.166 F ENDBRANCH 36 39 ENDBRANCH 30 33 ENDBRANCH 24 26 ENDBRANCH 23 24 ENDBRANCH 1 23 TORSDOF 8