REMARK Name = BDB058726 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.022 1.462 -0.918 0.00 0.00 +0.195 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 1.137 2.247 -0.257 0.00 0.00 +0.021 A ATOM 3 C LIG 1 1.895 3.262 -0.955 0.00 0.00 +0.006 A ATOM 4 C LIG 1 2.793 3.822 -0.052 0.00 0.00 +0.049 A ATOM 5 C LIG 1 3.688 4.844 -0.395 0.00 0.00 +0.046 A ATOM 6 C LIG 1 3.662 5.304 -1.713 0.00 0.00 +0.043 A ATOM 7 C LIG 1 2.780 4.771 -2.647 0.00 0.00 +0.021 A ATOM 8 CL LIG 1 4.744 6.558 -2.188 0.00 0.00 -0.083 Cl ATOM 9 N LIG 1 2.595 3.191 1.145 0.00 0.00 -0.349 N ATOM 10 H LIG 1 3.097 3.400 2.000 0.00 0.00 +0.166 HD ATOM 11 C LIG 1 1.892 3.752 -2.280 0.00 0.00 +0.012 A ATOM 12 CA LIG 1 1.637 2.204 1.049 0.00 0.00 +0.131 A BRANCH 12 13 ATOM 13 C LIG 1 1.346 1.412 2.215 0.00 0.00 +0.354 C ATOM 14 O LIG 1 1.745 1.627 3.349 0.00 0.00 -0.243 OA BRANCH 13 15 ATOM 15 OXT LIG 1 0.624 0.316 1.939 0.00 0.00 -0.476 OA ATOM 16 HXT LIG 1 0.481 -0.085 2.821 0.00 0.00 +0.295 HD ENDBRANCH 13 15 ENDBRANCH 12 13 ENDBRANCH 1 2 BRANCH 1 17 ATOM 17 C LIG 1 -1.183 1.089 -0.010 0.00 0.00 +0.239 C ATOM 18 N LIG 1 -1.738 -0.150 -0.288 0.00 0.00 -0.308 N ATOM 19 H LIG 1 -1.160 -0.768 -0.847 0.00 0.00 +0.149 HD ATOM 20 O LIG 1 -1.659 1.871 0.811 0.00 0.00 -0.273 OA BRANCH 18 21 ATOM 21 C LIG 1 -2.871 -0.750 0.422 0.00 0.00 +0.035 C ATOM 22 C LIG 1 -3.168 -2.133 -0.219 0.00 0.00 +0.029 C ATOM 23 C LIG 1 -4.347 -2.825 0.483 0.00 0.00 -0.008 C ATOM 24 C LIG 1 -4.006 -3.019 1.969 0.00 0.00 +0.007 C ATOM 25 C LIG 1 -3.735 -1.658 2.628 0.00 0.00 -0.008 C ATOM 26 C LIG 1 -4.986 -0.772 2.494 0.00 0.00 +0.007 C ATOM 27 C LIG 1 -5.335 -0.571 1.009 0.00 0.00 -0.008 C ATOM 28 C LIG 1 -5.597 -1.939 0.360 0.00 0.00 +0.007 C ATOM 29 C LIG 1 -2.552 -0.976 1.920 0.00 0.00 +0.029 C ATOM 30 C LIG 1 -4.152 0.112 0.299 0.00 0.00 +0.029 C ENDBRANCH 18 21 ENDBRANCH 1 17 BRANCH 1 33 ATOM 31 O LIG 1 0.444 -0.725 -3.788 0.00 0.00 -0.279 OA ATOM 32 C LIG 1 0.116 0.189 -3.043 0.00 0.00 +0.329 C ATOM 33 N LIG 1 0.552 0.352 -1.742 0.00 0.00 -0.288 N BRANCH 33 34 ATOM 34 C LIG 1 1.496 -0.621 -1.188 0.00 0.00 +0.113 C BRANCH 34 35 ATOM 35 C LIG 1 2.941 -0.375 -1.636 0.00 0.00 +0.054 C BRANCH 35 36 ATOM 36 C LIG 1 3.892 -1.331 -0.959 0.00 0.00 -0.046 A ATOM 37 C LIG 1 4.512 -0.980 0.247 0.00 0.00 +0.004 A ATOM 38 C LIG 1 5.370 -1.875 0.886 0.00 0.00 +0.000 A ATOM 39 C LIG 1 5.612 -3.130 0.328 0.00 0.00 +0.000 A ATOM 40 C LIG 1 4.996 -3.490 -0.870 0.00 0.00 +0.000 A ATOM 41 C LIG 1 4.137 -2.596 -1.511 0.00 0.00 +0.004 A ENDBRANCH 35 36 ENDBRANCH 34 35 ENDBRANCH 33 34 ENDBRANCH 1 33 TORSDOF 9