REMARK Name = BDB006827 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.376 1.838 -0.170 0.00 0.00 +0.058 C ATOM 2 C LIG 1 -0.074 0.382 0.104 0.00 0.00 +0.036 C ATOM 3 C LIG 1 -1.521 0.278 0.584 0.00 0.00 +0.109 C ATOM 4 N LIG 1 -1.787 1.161 1.718 0.00 0.00 -0.297 N ATOM 5 C LIG 1 -2.689 0.873 2.745 0.00 0.00 +0.249 C ATOM 6 O LIG 1 -2.950 1.645 3.665 0.00 0.00 -0.270 OA ATOM 7 C LIG 1 -1.381 2.552 1.556 0.00 0.00 +0.109 C ATOM 8 C LIG 1 0.071 2.669 1.105 0.00 0.00 +0.036 C ENDROOT BRANCH 5 9 ATOM 9 C LIG 1 -3.346 -0.442 2.786 0.00 0.00 +0.073 A ATOM 10 C LIG 1 -4.315 -0.777 1.844 0.00 0.00 +0.154 A ATOM 11 F LIG 1 -4.624 0.082 0.859 0.00 0.00 -0.203 F ATOM 12 C LIG 1 -4.953 -2.012 1.922 0.00 0.00 +0.077 A ATOM 13 CL LIG 1 -6.138 -2.461 0.756 0.00 0.00 -0.081 Cl ATOM 14 C LIG 1 -4.636 -2.904 2.950 0.00 0.00 +0.023 A ATOM 15 C LIG 1 -3.680 -2.556 3.908 0.00 0.00 +0.002 A ATOM 16 C LIG 1 -3.037 -1.319 3.832 0.00 0.00 +0.016 A ENDBRANCH 5 9 BRANCH 1 20 ATOM 17 C LIG 1 -1.755 4.838 -3.497 0.00 0.00 +0.091 C ATOM 18 C LIG 1 -1.241 3.641 -2.806 0.00 0.00 +0.169 A ATOM 19 N LIG 1 -0.592 3.709 -1.601 0.00 0.00 -0.196 NA ATOM 20 C LIG 1 -0.341 2.443 -1.348 0.00 0.00 +0.234 A ATOM 21 O LIG 1 -0.773 1.604 -2.337 0.00 0.00 -0.337 OA ATOM 22 N LIG 1 -1.376 2.406 -3.304 0.00 0.00 -0.062 NA ENDBRANCH 1 20 BRANCH 1 23 ATOM 23 C LIG 1 1.909 1.927 -0.424 0.00 0.00 +0.072 C BRANCH 23 24 ATOM 24 C LIG 1 2.417 1.125 -1.599 0.00 0.00 +0.045 A ATOM 25 N LIG 1 2.623 -0.198 -1.380 0.00 0.00 -0.234 NA ATOM 26 C LIG 1 3.048 -0.975 -2.405 0.00 0.00 +0.160 A ATOM 27 C LIG 1 3.304 -0.417 -3.662 0.00 0.00 +0.163 A ATOM 28 F LIG 1 3.733 -1.188 -4.673 0.00 0.00 -0.202 F ATOM 29 C LIG 1 3.099 0.938 -3.882 0.00 0.00 +0.043 A ATOM 30 C LIG 1 2.645 1.727 -2.833 0.00 0.00 +0.026 A BRANCH 26 31 ATOM 31 N LIG 1 3.288 -2.353 -2.225 0.00 0.00 -0.281 N ATOM 32 H LIG 1 3.235 -2.858 -3.103 0.00 0.00 +0.155 HD BRANCH 31 33 ATOM 33 C LIG 1 3.180 -3.129 -1.130 0.00 0.00 +0.146 A ATOM 34 N LIG 1 3.121 -4.461 -1.209 0.00 0.00 -0.158 NA ATOM 35 N LIG 1 3.035 -4.869 0.066 0.00 0.00 -0.280 N ATOM 36 H LIG 1 2.979 -5.865 0.246 0.00 0.00 +0.189 HD ATOM 37 C LIG 1 3.042 -3.847 0.972 0.00 0.00 +0.035 A ATOM 38 C LIG 1 2.962 -4.074 2.429 0.00 0.00 +0.065 C ATOM 39 C LIG 1 3.141 -2.699 0.217 0.00 0.00 +0.068 A ENDBRANCH 31 33 ENDBRANCH 26 31 ENDBRANCH 23 24 ENDBRANCH 1 23 TORSDOF 6