REMARK Name = BDB023841 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.264 -0.565 -1.928 0.00 0.00 -0.322 N ATOM 2 C LIG 1 -2.827 -1.516 -1.121 0.00 0.00 +0.149 A ATOM 3 C LIG 1 -3.845 -0.915 -0.401 0.00 0.00 +0.091 A ATOM 4 C LIG 1 -4.627 -1.732 0.510 0.00 0.00 +0.264 A ATOM 5 N LIG 1 -4.160 -3.035 0.550 0.00 0.00 -0.296 N ATOM 6 C LIG 1 -4.760 -4.089 1.321 0.00 0.00 +0.127 C ATOM 7 C LIG 1 -3.698 -5.176 1.320 0.00 0.00 +0.029 C ATOM 8 C LIG 1 -2.969 -4.987 -0.008 0.00 0.00 +0.076 C ATOM 9 C LIG 1 -3.121 -3.514 -0.248 0.00 0.00 +0.115 A ATOM 10 O LIG 1 -5.599 -1.333 1.144 0.00 0.00 -0.267 OA ATOM 11 C LIG 1 -3.883 0.455 -0.772 0.00 0.00 +0.018 A ATOM 12 N LIG 1 -2.415 -2.811 -1.081 0.00 0.00 -0.216 NA ATOM 13 C LIG 1 -2.899 0.637 -1.730 0.00 0.00 +0.097 A ENDROOT BRANCH 11 14 ATOM 14 C LIG 1 -4.733 1.529 -0.301 0.00 0.00 +0.031 A ATOM 15 C LIG 1 -4.835 1.840 1.044 0.00 0.00 +0.178 A ATOM 16 O LIG 1 -4.161 1.257 2.075 0.00 0.00 -0.452 OA ATOM 17 C LIG 1 -4.731 1.938 3.206 0.00 0.00 +0.467 C ATOM 18 O LIG 1 -5.639 3.000 2.837 0.00 0.00 -0.449 OA ATOM 19 C LIG 1 -5.666 2.845 1.482 0.00 0.00 +0.209 A ATOM 20 C LIG 1 -6.429 3.605 0.614 0.00 0.00 +0.175 A ATOM 21 C LIG 1 -6.347 3.332 -0.758 0.00 0.00 +0.082 A ATOM 22 C LIG 1 -5.496 2.291 -1.203 0.00 0.00 +0.029 A BRANCH 21 23 ATOM 23 C LIG 1 -7.109 4.074 -1.805 0.00 0.00 +0.245 C ATOM 24 O LIG 1 -6.987 3.813 -2.996 0.00 0.00 -0.270 OA ATOM 25 N LIG 1 -7.952 5.064 -1.396 0.00 0.00 -0.325 N ATOM 26 H LIG 1 -8.052 5.294 -0.412 0.00 0.00 +0.145 HD ATOM 27 H LIG 1 -8.473 5.581 -2.089 0.00 0.00 +0.145 HD ENDBRANCH 21 23 BRANCH 20 28 ATOM 28 O LIG 1 -7.225 4.589 1.133 0.00 0.00 -0.503 OA ATOM 29 H LIG 1 -7.098 4.556 2.103 0.00 0.00 +0.292 HD ENDBRANCH 20 28 ENDBRANCH 11 14 BRANCH 1 30 ATOM 30 C LIG 1 -1.175 -0.799 -2.859 0.00 0.00 +0.219 C BRANCH 30 33 ATOM 31 N LIG 1 0.446 -1.523 -1.188 0.00 0.00 -0.283 N ATOM 32 H LIG 1 -0.331 -2.121 -0.896 0.00 0.00 +0.155 HD ATOM 33 C LIG 1 0.182 -0.620 -2.207 0.00 0.00 +0.237 C ATOM 34 O LIG 1 0.951 0.254 -2.603 0.00 0.00 -0.274 OA BRANCH 31 41 ATOM 35 C LIG 1 3.940 -1.044 0.096 0.00 0.00 +0.126 A ATOM 36 N LIG 1 3.933 -1.845 1.178 0.00 0.00 -0.203 NA ATOM 37 C LIG 1 2.797 -2.514 1.468 0.00 0.00 +0.235 A ATOM 38 F LIG 1 2.831 -3.296 2.560 0.00 0.00 -0.182 F ATOM 39 C LIG 1 1.630 -2.438 0.725 0.00 0.00 +0.116 A ATOM 40 CL LIG 1 0.235 -3.328 1.213 0.00 0.00 -0.077 Cl ATOM 41 C LIG 1 1.626 -1.617 -0.403 0.00 0.00 +0.060 A ATOM 42 C LIG 1 2.804 -0.932 -0.715 0.00 0.00 +0.068 A BRANCH 35 47 ATOM 43 N LIG 1 7.097 1.658 0.827 0.00 0.00 -0.299 NA ATOM 44 C LIG 1 7.456 0.323 0.290 0.00 0.00 +0.106 C ATOM 45 C LIG 1 6.347 -0.758 0.472 0.00 0.00 +0.086 C ATOM 46 C LIG 1 6.865 -2.089 -0.086 0.00 0.00 +0.029 C ATOM 47 N LIG 1 5.110 -0.354 -0.254 0.00 0.00 -0.310 N ATOM 48 C LIG 1 4.938 1.110 -0.413 0.00 0.00 +0.122 C ATOM 49 C LIG 1 5.639 1.889 0.721 0.00 0.00 +0.103 C BRANCH 43 51 ATOM 50 C LIG 1 9.365 2.623 0.430 0.00 0.00 +0.020 C ATOM 51 C LIG 1 7.864 2.736 0.188 0.00 0.00 +0.081 C ENDBRANCH 43 51 ENDBRANCH 35 47 ENDBRANCH 31 41 ENDBRANCH 30 33 ENDBRANCH 1 30 TORSDOF 8