REMARK Name = BDB026561 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.603 0.620 -0.238 0.00 0.00 +0.076 C ATOM 2 C LIG 1 0.974 -0.798 0.267 0.00 0.00 +0.037 C ATOM 3 C LIG 1 2.317 -1.347 -0.252 0.00 0.00 +0.055 C ATOM 4 C LIG 1 2.253 -1.796 -1.713 0.00 0.00 +0.024 C ATOM 5 N LIG 1 3.443 -0.404 -0.122 0.00 0.00 -0.295 NA ATOM 6 C LIG 1 3.065 0.917 0.384 0.00 0.00 +0.086 C ATOM 7 C LIG 1 1.888 1.466 -0.420 0.00 0.00 +0.034 C ENDROOT BRANCH 1 8 ATOM 8 C LIG 1 -0.132 0.542 -1.573 0.00 0.00 +0.311 C ATOM 9 O LIG 1 -0.566 -0.461 -2.116 0.00 0.00 -0.250 OA BRANCH 8 10 ATOM 10 O LIG 1 -0.304 1.746 -2.156 0.00 0.00 -0.480 OA ATOM 11 H LIG 1 -0.808 1.539 -2.970 0.00 0.00 +0.295 HD ENDBRANCH 8 10 ENDBRANCH 1 8 BRANCH 1 12 ATOM 12 C LIG 1 -0.334 1.328 0.782 0.00 0.00 +0.076 C BRANCH 12 15 ATOM 13 C LIG 1 -3.808 0.118 0.370 0.00 0.00 +0.126 A ATOM 14 N LIG 1 -2.627 0.740 0.161 0.00 0.00 -0.234 NA ATOM 15 C LIG 1 -1.631 0.611 1.076 0.00 0.00 +0.081 A ATOM 16 C LIG 1 -1.786 -0.143 2.227 0.00 0.00 +0.162 A ATOM 17 F LIG 1 -0.785 -0.250 3.112 0.00 0.00 -0.202 F ATOM 18 C LIG 1 -2.990 -0.795 2.435 0.00 0.00 +0.092 A ATOM 19 C LIG 1 -4.016 -0.668 1.495 0.00 0.00 +0.065 A BRANCH 13 20 ATOM 20 N LIG 1 -4.755 0.308 -0.635 0.00 0.00 -0.285 N ATOM 21 H LIG 1 -4.298 0.754 -1.428 0.00 0.00 +0.155 HD BRANCH 20 27 ATOM 22 C LIG 1 -9.525 -0.314 -1.890 0.00 0.00 +0.067 C ATOM 23 C LIG 1 -8.238 -0.129 -1.179 0.00 0.00 +0.062 A ATOM 24 N LIG 1 -8.204 -0.085 0.158 0.00 0.00 -0.178 NA ATOM 25 N LIG 1 -6.904 0.104 0.439 0.00 0.00 -0.264 N ATOM 26 H LIG 1 -6.647 0.248 1.407 0.00 0.00 +0.190 HD ATOM 27 C LIG 1 -6.093 0.123 -0.663 0.00 0.00 +0.120 A ATOM 28 C LIG 1 -6.947 0.017 -1.737 0.00 0.00 +0.068 A ENDBRANCH 20 27 ENDBRANCH 13 20 BRANCH 18 29 ATOM 29 C LIG 1 -3.177 -1.604 3.598 0.00 0.00 +0.102 C ATOM 30 N LIG 1 -3.361 -2.263 4.535 0.00 0.00 -0.191 NA ENDBRANCH 18 29 ENDBRANCH 12 15 ENDBRANCH 1 12 BRANCH 5 31 ATOM 31 C LIG 1 4.559 -0.992 0.641 0.00 0.00 +0.122 C BRANCH 31 32 ATOM 32 C LIG 1 5.862 -0.248 0.461 0.00 0.00 +0.003 A ATOM 33 C LIG 1 6.543 0.274 1.565 0.00 0.00 +0.146 A ATOM 34 F LIG 1 6.020 0.121 2.792 0.00 0.00 -0.204 F ATOM 35 C LIG 1 7.752 0.953 1.403 0.00 0.00 +0.076 A ATOM 36 CL LIG 1 8.583 1.599 2.766 0.00 0.00 -0.081 Cl ATOM 37 C LIG 1 8.299 1.114 0.130 0.00 0.00 +0.023 A ATOM 38 C LIG 1 7.633 0.595 -0.980 0.00 0.00 +0.002 A ATOM 39 C LIG 1 6.422 -0.083 -0.816 0.00 0.00 +0.008 A ENDBRANCH 31 32 ENDBRANCH 5 31 TORSDOF 9