REMARK Name = BDB022513 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.282 -0.759 -0.239 0.00 0.00 +0.052 A ATOM 2 C LIG 1 -1.263 0.609 0.123 0.00 0.00 +0.055 A ATOM 3 C LIG 1 -0.050 1.293 0.233 0.00 0.00 +0.033 A ATOM 4 C LIG 1 1.172 0.638 -0.001 0.00 0.00 -0.013 A ATOM 5 C LIG 1 1.144 -0.721 -0.348 0.00 0.00 +0.010 A ATOM 6 C LIG 1 -0.065 -1.411 -0.467 0.00 0.00 +0.025 A ENDROOT BRANCH 1 9 ATOM 7 C LIG 1 -2.334 -1.037 -2.877 0.00 0.00 +0.029 C ATOM 8 C LIG 1 -2.987 -1.808 -1.727 0.00 0.00 +0.084 C ATOM 9 N LIG 1 -2.534 -1.410 -0.353 0.00 0.00 -0.323 N ATOM 10 C LIG 1 -2.683 -2.484 0.668 0.00 0.00 +0.121 C ATOM 11 C LIG 1 -3.837 -3.440 0.301 0.00 0.00 +0.103 C ATOM 12 N LIG 1 -3.592 -4.177 -0.958 0.00 0.00 -0.302 NA ATOM 13 C LIG 1 -4.845 -4.701 -1.496 0.00 0.00 +0.105 C ATOM 14 C LIG 1 -2.872 -3.342 -1.949 0.00 0.00 +0.106 C ENDBRANCH 1 9 BRANCH 4 15 ATOM 15 C LIG 1 2.451 1.356 0.121 0.00 0.00 +0.018 A ATOM 16 C LIG 1 2.731 2.498 -0.642 0.00 0.00 +0.131 A ATOM 17 F LIG 1 1.831 2.961 -1.523 0.00 0.00 -0.205 F ATOM 18 C LIG 1 3.942 3.175 -0.525 0.00 0.00 +0.039 A ATOM 19 C LIG 1 4.911 2.718 0.366 0.00 0.00 +0.008 A ATOM 20 C LIG 1 4.674 1.577 1.145 0.00 0.00 -0.033 A ATOM 21 C LIG 1 3.441 0.911 1.016 0.00 0.00 +0.016 A BRANCH 20 22 ATOM 22 C LIG 1 5.720 1.076 2.120 0.00 0.00 +0.119 C BRANCH 22 23 ATOM 23 N LIG 1 6.684 0.090 1.620 0.00 0.00 -0.294 NA ATOM 24 C LIG 1 7.546 0.587 0.535 0.00 0.00 +0.113 C ATOM 25 C LIG 1 8.602 -0.466 0.155 0.00 0.00 +0.175 C ATOM 26 O LIG 1 7.987 -1.701 -0.238 0.00 0.00 -0.377 OA ATOM 27 C LIG 1 7.170 -2.206 0.827 0.00 0.00 +0.175 C ATOM 28 C LIG 1 6.082 -1.194 1.224 0.00 0.00 +0.113 C ENDBRANCH 22 23 ENDBRANCH 20 22 ENDBRANCH 4 15 BRANCH 2 29 ATOM 29 N LIG 1 -2.529 1.191 0.357 0.00 0.00 -0.280 N ATOM 30 H LIG 1 -3.279 0.519 0.204 0.00 0.00 +0.155 HD ATOM 31 C LIG 1 -2.811 2.461 0.787 0.00 0.00 +0.250 C ATOM 32 O LIG 1 -2.018 3.350 1.071 0.00 0.00 -0.270 OA BRANCH 31 33 ATOM 33 C LIG 1 -4.273 2.695 0.981 0.00 0.00 +0.065 A ATOM 34 C LIG 1 -5.263 2.675 -0.091 0.00 0.00 +0.073 A ATOM 35 C LIG 1 -6.554 2.930 0.201 0.00 0.00 +0.083 A ATOM 36 C LIG 1 -6.974 3.223 1.594 0.00 0.00 +0.249 A ATOM 37 O LIG 1 -8.147 3.436 1.871 0.00 0.00 -0.268 OA ATOM 38 N LIG 1 -5.969 3.236 2.527 0.00 0.00 -0.328 N ATOM 39 H LIG 1 -6.248 3.458 3.477 0.00 0.00 +0.168 HD ATOM 40 C LIG 1 -4.650 2.989 2.236 0.00 0.00 +0.099 A BRANCH 34 41 ATOM 41 C LIG 1 -4.815 2.406 -1.493 0.00 0.00 +0.418 C ATOM 42 F LIG 1 -3.750 3.155 -1.862 0.00 0.00 -0.166 F ATOM 43 F LIG 1 -4.477 1.101 -1.654 0.00 0.00 -0.166 F ATOM 44 F LIG 1 -5.795 2.654 -2.402 0.00 0.00 -0.166 F ENDBRANCH 34 41 ENDBRANCH 31 33 ENDBRANCH 2 29 TORSDOF 7