REMARK Name = BDB007380 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.146 0.654 -1.145 0.00 0.00 +0.075 C ATOM 2 C LIG 1 -1.934 -0.325 0.022 0.00 0.00 +0.098 C ATOM 3 C LIG 1 -3.178 -1.101 0.425 0.00 0.00 -0.009 A ATOM 4 C LIG 1 -3.412 -0.933 1.791 0.00 0.00 +0.039 A ATOM 5 C LIG 1 -4.467 -1.523 2.455 0.00 0.00 +0.043 A ATOM 6 C LIG 1 -5.335 -2.304 1.696 0.00 0.00 +0.043 A ATOM 7 C LIG 1 -5.143 -2.466 0.314 0.00 0.00 +0.020 A ATOM 8 CL LIG 1 -6.676 -3.068 2.458 0.00 0.00 -0.083 Cl ATOM 9 N LIG 1 -2.471 -0.078 2.331 0.00 0.00 -0.284 N ATOM 10 H LIG 1 -2.435 0.235 3.291 0.00 0.00 +0.155 HD ATOM 11 C LIG 1 -4.063 -1.854 -0.332 0.00 0.00 +0.008 A ATOM 12 C LIG 1 -1.588 0.382 1.368 0.00 0.00 +0.230 C ATOM 13 O LIG 1 -0.685 1.173 1.581 0.00 0.00 -0.274 OA ATOM 14 C LIG 1 -0.683 -1.139 -0.395 0.00 0.00 +0.069 C ATOM 15 C LIG 1 0.102 -0.172 -1.314 0.00 0.00 +0.150 C ATOM 16 N LIG 1 -0.812 0.937 -1.699 0.00 0.00 -0.301 NA ATOM 17 H LIG 1 -0.427 1.793 -1.270 0.00 0.00 +0.123 HD ENDROOT BRANCH 14 18 ATOM 18 C LIG 1 -0.957 -2.487 -1.054 0.00 0.00 -0.004 A ATOM 19 C LIG 1 -0.882 -3.654 -0.276 0.00 0.00 +0.145 A ATOM 20 F LIG 1 -0.550 -3.549 1.021 0.00 0.00 -0.204 F ATOM 21 C LIG 1 -1.149 -4.910 -0.822 0.00 0.00 +0.076 A ATOM 22 CL LIG 1 -1.055 -6.327 0.149 0.00 0.00 -0.081 Cl ATOM 23 C LIG 1 -1.496 -5.023 -2.166 0.00 0.00 +0.023 A ATOM 24 C LIG 1 -1.578 -3.877 -2.957 0.00 0.00 +0.002 A ATOM 25 C LIG 1 -1.315 -2.619 -2.406 0.00 0.00 +0.007 A ENDBRANCH 14 18 BRANCH 15 26 ATOM 26 C LIG 1 1.370 0.412 -0.647 0.00 0.00 +0.231 C ATOM 27 N LIG 1 2.284 -0.527 -0.213 0.00 0.00 -0.309 N ATOM 28 H LIG 1 2.068 -1.510 -0.315 0.00 0.00 +0.149 HD ATOM 29 O LIG 1 1.569 1.623 -0.557 0.00 0.00 -0.274 OA BRANCH 27 30 ATOM 30 C LIG 1 3.502 -0.119 0.526 0.00 0.00 +0.101 C ATOM 31 C LIG 1 4.311 -1.276 1.153 0.00 0.00 +0.108 C ATOM 32 N LIG 1 4.301 -0.580 2.447 0.00 0.00 -0.296 NA ATOM 33 C LIG 1 3.251 0.334 1.986 0.00 0.00 +0.108 C BRANCH 32 34 ATOM 34 C LIG 1 5.587 0.052 2.791 0.00 0.00 +0.118 C BRANCH 34 35 ATOM 35 C LIG 1 6.402 1.059 1.905 0.00 0.00 +0.073 C ATOM 36 C LIG 1 7.771 1.278 2.577 0.00 0.00 +0.042 C ATOM 37 C LIG 1 5.735 2.425 1.723 0.00 0.00 +0.042 C BRANCH 35 38 ATOM 38 O LIG 1 6.668 0.498 0.616 0.00 0.00 -0.388 OA ATOM 39 H LIG 1 7.134 1.169 0.087 0.00 0.00 +0.210 HD ENDBRANCH 35 38 ENDBRANCH 34 35 ENDBRANCH 32 34 ENDBRANCH 27 30 ENDBRANCH 15 26 BRANCH 1 40 ATOM 40 C LIG 1 -2.939 1.931 -0.787 0.00 0.00 +0.026 C BRANCH 40 42 ATOM 41 C LIG 1 -2.382 3.371 -2.846 0.00 0.00 +0.010 C ATOM 42 C LIG 1 -3.495 2.795 -1.958 0.00 0.00 -0.036 C ATOM 43 C LIG 1 -4.272 3.976 -1.340 0.00 0.00 +0.010 C ATOM 44 C LIG 1 -4.469 1.984 -2.831 0.00 0.00 +0.010 C ENDBRANCH 40 42 ENDBRANCH 1 40 TORSDOF 8