REMARK Name = BDB054193 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.844 -0.270 -1.279 0.00 0.00 +0.162 C ATOM 2 C LIG 1 -1.790 0.379 -0.221 0.00 0.00 +0.020 C ATOM 3 C LIG 1 -1.007 1.037 0.920 0.00 0.00 +0.007 C ATOM 4 C LIG 1 -0.543 2.455 0.568 0.00 0.00 +0.023 C ATOM 5 C LIG 1 -0.131 2.664 -0.895 0.00 0.00 +0.077 C ATOM 6 C LIG 1 0.592 4.010 -1.072 0.00 0.00 +0.025 C ATOM 7 C LIG 1 1.725 3.703 -2.045 0.00 0.00 +0.034 C ATOM 8 C LIG 1 2.101 2.264 -1.712 0.00 0.00 +0.162 C ATOM 9 N LIG 1 0.816 1.659 -1.347 0.00 0.00 -0.285 N ATOM 10 C LIG 1 0.599 0.307 -1.450 0.00 0.00 +0.237 C ATOM 11 O LIG 1 1.550 -0.441 -1.721 0.00 0.00 -0.274 OA ENDROOT BRANCH 1 13 ATOM 12 C LIG 1 -1.190 -2.664 -1.856 0.00 0.00 +0.231 C ATOM 13 N LIG 1 -0.655 -1.706 -1.022 0.00 0.00 -0.302 N ATOM 14 H LIG 1 0.194 -1.958 -0.528 0.00 0.00 +0.150 HD ATOM 15 O LIG 1 -1.891 -2.383 -2.830 0.00 0.00 -0.274 OA BRANCH 12 16 ATOM 16 C LIG 1 -0.829 -4.135 -1.535 0.00 0.00 +0.140 C BRANCH 16 17 ATOM 17 N LIG 1 0.241 -4.626 -2.431 0.00 0.00 -0.309 NA ATOM 18 H LIG 1 -0.074 -4.479 -3.393 0.00 0.00 +0.122 HD ATOM 19 C LIG 1 1.533 -3.977 -2.266 0.00 0.00 +0.101 C ENDBRANCH 16 17 BRANCH 16 21 ATOM 20 C LIG 1 -0.545 -5.922 0.260 0.00 0.00 +0.006 C ATOM 21 C LIG 1 -0.618 -4.433 -0.041 0.00 0.00 +0.025 C ENDBRANCH 16 21 ENDBRANCH 12 16 ENDBRANCH 1 13 BRANCH 8 22 ATOM 22 C LIG 1 3.083 2.143 -0.524 0.00 0.00 +0.234 C ATOM 23 N LIG 1 3.558 0.862 -0.352 0.00 0.00 -0.303 N ATOM 24 H LIG 1 3.092 0.129 -0.887 0.00 0.00 +0.150 HD ATOM 25 O LIG 1 3.377 3.081 0.211 0.00 0.00 -0.274 OA BRANCH 23 26 ATOM 26 C LIG 1 4.280 0.444 0.833 0.00 0.00 +0.134 C BRANCH 26 27 ATOM 27 C LIG 1 3.364 -0.470 1.646 0.00 0.00 -0.023 A ATOM 28 C LIG 1 2.584 0.070 2.684 0.00 0.00 +0.006 A ATOM 29 C LIG 1 1.718 -0.741 3.422 0.00 0.00 +0.000 A ATOM 30 C LIG 1 1.612 -2.099 3.126 0.00 0.00 +0.000 A ATOM 31 C LIG 1 2.368 -2.647 2.090 0.00 0.00 +0.000 A ATOM 32 C LIG 1 3.228 -1.837 1.347 0.00 0.00 +0.006 A ENDBRANCH 26 27 BRANCH 26 33 ATOM 33 C LIG 1 5.642 -0.173 0.513 0.00 0.00 -0.023 A ATOM 34 C LIG 1 6.036 -0.532 -0.787 0.00 0.00 +0.006 A ATOM 35 C LIG 1 7.292 -1.099 -1.026 0.00 0.00 +0.000 A ATOM 36 C LIG 1 8.174 -1.312 0.026 0.00 0.00 +0.000 A ATOM 37 C LIG 1 7.804 -0.960 1.322 0.00 0.00 +0.000 A ATOM 38 C LIG 1 6.550 -0.395 1.567 0.00 0.00 +0.006 A ENDBRANCH 26 33 ENDBRANCH 23 26 ENDBRANCH 8 22 BRANCH 2 39 ATOM 39 C LIG 1 -2.868 -0.609 0.297 0.00 0.00 +0.021 C BRANCH 39 40 ATOM 40 C LIG 1 -3.976 -0.015 1.183 0.00 0.00 +0.081 C BRANCH 40 41 ATOM 41 N LIG 1 -4.650 1.115 0.547 0.00 0.00 -0.312 NA ATOM 42 H LIG 1 -4.013 1.907 0.484 0.00 0.00 +0.122 HD BRANCH 41 43 ATOM 43 C LIG 1 -5.826 1.530 1.312 0.00 0.00 +0.116 C BRANCH 43 44 ATOM 44 C LIG 1 -6.470 2.732 0.666 0.00 0.00 -0.031 A ATOM 45 C LIG 1 -6.407 3.994 1.273 0.00 0.00 +0.025 A ATOM 46 C LIG 1 -6.990 5.101 0.651 0.00 0.00 +0.043 A ATOM 47 CL LIG 1 -6.899 6.644 1.408 0.00 0.00 -0.083 Cl ATOM 48 C LIG 1 -7.633 4.971 -0.578 0.00 0.00 +0.040 A ATOM 49 C LIG 1 -7.692 3.720 -1.185 0.00 0.00 +0.043 A ATOM 50 CL LIG 1 -8.469 3.549 -2.715 0.00 0.00 -0.083 Cl ATOM 51 C LIG 1 -7.118 2.605 -0.571 0.00 0.00 +0.025 A ENDBRANCH 43 44 ENDBRANCH 41 43 ENDBRANCH 40 41 ENDBRANCH 39 40 ENDBRANCH 2 39 TORSDOF 13