REMARK Name = BDB016426 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.124 -1.224 -0.986 0.00 0.00 +0.040 A ATOM 2 C LIG 1 -2.074 -0.293 -0.868 0.00 0.00 -0.019 A ATOM 3 C LIG 1 -1.469 0.179 0.430 0.00 0.00 +0.056 C ATOM 4 C LIG 1 0.050 0.134 0.320 0.00 0.00 +0.114 C ATOM 5 N LIG 1 0.593 0.754 -0.901 0.00 0.00 -0.282 N ATOM 6 C LIG 1 -0.380 1.311 -1.886 0.00 0.00 +0.193 C ATOM 7 C LIG 1 1.929 0.716 -1.254 0.00 0.00 +0.240 C ATOM 8 O LIG 1 2.374 1.289 -2.243 0.00 0.00 -0.271 OA ATOM 9 C LIG 1 -1.589 0.386 -2.015 0.00 0.00 -0.013 A ATOM 10 C LIG 1 -2.224 0.215 -3.250 0.00 0.00 +0.006 A ATOM 11 C LIG 1 -3.320 -0.632 -3.352 0.00 0.00 +0.002 A ATOM 12 C LIG 1 -3.756 -1.349 -2.236 0.00 0.00 +0.024 A ENDROOT BRANCH 1 18 ATOM 13 C LIG 1 -4.325 -5.624 2.378 0.00 0.00 +0.105 C ATOM 14 N LIG 1 -4.022 -4.283 1.880 0.00 0.00 -0.296 NA ATOM 15 C LIG 1 -5.129 -3.789 1.034 0.00 0.00 +0.180 C ATOM 16 C LIG 1 -4.838 -2.487 0.267 0.00 0.00 +0.234 C ATOM 17 O LIG 1 -5.792 -1.857 -0.203 0.00 0.00 -0.274 OA ATOM 18 N LIG 1 -3.500 -2.133 0.058 0.00 0.00 -0.269 N ATOM 19 C LIG 1 -2.435 -2.827 0.788 0.00 0.00 +0.129 C ATOM 20 C LIG 1 -2.779 -4.282 1.104 0.00 0.00 +0.104 C ENDBRANCH 1 18 BRANCH 6 21 ATOM 21 C LIG 1 -0.774 2.789 -1.585 0.00 0.00 +0.242 C ATOM 22 N LIG 1 0.242 3.508 -0.969 0.00 0.00 -0.284 N ATOM 23 H LIG 1 1.127 3.022 -0.885 0.00 0.00 +0.155 HD ATOM 24 O LIG 1 -1.843 3.268 -1.961 0.00 0.00 -0.273 OA BRANCH 22 25 ATOM 25 C LIG 1 0.219 4.846 -0.533 0.00 0.00 +0.033 A ATOM 26 C LIG 1 -0.906 5.671 -0.598 0.00 0.00 +0.024 A ATOM 27 C LIG 1 -0.848 6.990 -0.130 0.00 0.00 +0.017 A ATOM 28 C LIG 1 0.337 7.497 0.412 0.00 0.00 +0.059 A ATOM 29 C LIG 1 1.466 6.675 0.483 0.00 0.00 +0.017 A ATOM 30 C LIG 1 1.404 5.358 0.012 0.00 0.00 +0.024 A BRANCH 28 31 ATOM 31 C LIG 1 0.350 8.898 0.899 0.00 0.00 +0.337 C ATOM 32 O LIG 1 -0.592 9.670 0.882 0.00 0.00 -0.245 OA BRANCH 31 33 ATOM 33 O LIG 1 1.546 9.269 1.390 0.00 0.00 -0.477 OA ATOM 34 H LIG 1 1.403 10.199 1.664 0.00 0.00 +0.295 HD ENDBRANCH 31 33 ENDBRANCH 28 31 ENDBRANCH 22 25 ENDBRANCH 6 21 BRANCH 7 35 ATOM 35 C LIG 1 2.832 -0.071 -0.377 0.00 0.00 +0.068 C ATOM 36 C LIG 1 3.818 -0.783 -0.945 0.00 0.00 +0.018 C BRANCH 36 37 ATOM 37 C LIG 1 4.746 -1.601 -0.152 0.00 0.00 +0.037 A ATOM 38 C LIG 1 6.077 -1.139 -0.095 0.00 0.00 +0.151 A ATOM 39 F LIG 1 6.428 -0.066 -0.826 0.00 0.00 -0.203 F ATOM 40 C LIG 1 7.029 -1.751 0.719 0.00 0.00 +0.077 A ATOM 41 CL LIG 1 8.645 -1.162 0.778 0.00 0.00 -0.081 Cl ATOM 42 C LIG 1 6.668 -2.838 1.507 0.00 0.00 +0.025 A ATOM 43 C LIG 1 5.359 -3.325 1.459 0.00 0.00 +0.030 A ATOM 44 C LIG 1 4.395 -2.736 0.612 0.00 0.00 +0.079 A BRANCH 44 45 ATOM 45 N LIG 1 3.107 -3.337 0.577 0.00 0.00 -0.200 N ATOM 46 N LIG 1 2.677 -4.153 1.571 0.00 0.00 -0.039 NA ATOM 47 N LIG 1 1.423 -4.467 1.280 0.00 0.00 -0.023 NA ATOM 48 N LIG 1 1.048 -3.922 0.083 0.00 0.00 -0.116 NA ATOM 49 C LIG 1 2.101 -3.267 -0.356 0.00 0.00 +0.250 A ENDBRANCH 44 45 ENDBRANCH 36 37 ENDBRANCH 7 35 TORSDOF 8