REMARK Name = BDB047153 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.390 -1.398 0.130 0.00 0.00 +0.051 A ATOM 2 C LIG 1 0.055 -0.060 0.029 0.00 0.00 +0.055 A ATOM 3 C LIG 1 1.418 0.226 -0.080 0.00 0.00 +0.033 A ATOM 4 C LIG 1 2.375 -0.804 -0.090 0.00 0.00 -0.016 A ATOM 5 C LIG 1 1.921 -2.130 0.010 0.00 0.00 +0.010 A ATOM 6 C LIG 1 0.558 -2.425 0.114 0.00 0.00 +0.025 A ENDROOT BRANCH 4 7 ATOM 7 C LIG 1 3.815 -0.502 -0.203 0.00 0.00 -0.017 A ATOM 8 C LIG 1 4.417 0.455 0.637 0.00 0.00 +0.015 A ATOM 9 C LIG 1 5.771 0.718 0.501 0.00 0.00 -0.002 A ATOM 10 C LIG 1 6.641 1.621 1.286 0.00 0.00 +0.080 C ATOM 11 C LIG 1 7.875 1.609 0.381 0.00 0.00 +0.234 C ATOM 12 O LIG 1 7.857 0.410 -0.430 0.00 0.00 -0.491 OA ATOM 13 C LIG 1 6.536 0.047 -0.436 0.00 0.00 +0.124 A ATOM 14 C LIG 1 5.994 -0.905 -1.269 0.00 0.00 +0.046 A ATOM 15 C LIG 1 4.625 -1.172 -1.152 0.00 0.00 +0.012 A ENDBRANCH 4 7 BRANCH 1 20 ATOM 16 C LIG 1 -5.196 -3.861 -0.240 0.00 0.00 +0.105 C ATOM 17 N LIG 1 -3.817 -3.865 0.242 0.00 0.00 -0.302 NA ATOM 18 C LIG 1 -3.637 -2.865 1.317 0.00 0.00 +0.103 C ATOM 19 C LIG 1 -2.181 -2.368 1.445 0.00 0.00 +0.120 C ATOM 20 N LIG 1 -1.787 -1.640 0.213 0.00 0.00 -0.326 N ATOM 21 C LIG 1 -2.338 -2.219 -1.042 0.00 0.00 +0.120 C ATOM 22 C LIG 1 -2.846 -3.667 -0.857 0.00 0.00 +0.103 C ENDBRANCH 1 20 BRANCH 2 23 ATOM 23 N LIG 1 -0.961 0.917 0.051 0.00 0.00 -0.280 N ATOM 24 H LIG 1 -1.884 0.496 0.125 0.00 0.00 +0.155 HD ATOM 25 C LIG 1 -0.836 2.280 -0.033 0.00 0.00 +0.250 C ATOM 26 O LIG 1 0.184 2.942 -0.158 0.00 0.00 -0.270 OA BRANCH 25 27 ATOM 27 C LIG 1 -2.156 2.969 0.025 0.00 0.00 +0.065 A ATOM 28 C LIG 1 -2.736 3.641 -1.131 0.00 0.00 +0.073 A ATOM 29 C LIG 1 -3.935 4.245 -1.008 0.00 0.00 +0.083 A ATOM 30 C LIG 1 -4.654 4.240 0.290 0.00 0.00 +0.249 A ATOM 31 O LIG 1 -5.745 4.782 0.414 0.00 0.00 -0.268 OA ATOM 32 N LIG 1 -4.022 3.590 1.321 0.00 0.00 -0.328 N ATOM 33 H LIG 1 -4.508 3.601 2.211 0.00 0.00 +0.168 HD ATOM 34 C LIG 1 -2.802 2.971 1.202 0.00 0.00 +0.099 A BRANCH 28 35 ATOM 35 C LIG 1 -1.988 3.610 -2.430 0.00 0.00 +0.418 C ATOM 36 F LIG 1 -0.859 4.355 -2.401 0.00 0.00 -0.166 F ATOM 37 F LIG 1 -2.740 4.096 -3.455 0.00 0.00 -0.166 F ATOM 38 F LIG 1 -1.644 2.347 -2.787 0.00 0.00 -0.166 F ENDBRANCH 28 35 ENDBRANCH 25 27 ENDBRANCH 2 23 TORSDOF 5