REMARK Name = BDB005095 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.280 1.163 1.878 0.00 0.00 -0.029 A ATOM 2 C LIG 1 -0.904 0.697 1.277 0.00 0.00 +0.028 A ATOM 3 C LIG 1 -2.000 1.545 1.101 0.00 0.00 +0.034 A ATOM 4 C LIG 1 -1.902 2.874 1.530 0.00 0.00 +0.023 A ATOM 5 C LIG 1 -0.728 3.352 2.116 0.00 0.00 +0.002 A ATOM 6 C LIG 1 0.361 2.500 2.284 0.00 0.00 +0.005 A ENDROOT BRANCH 3 7 ATOM 7 N LIG 1 -3.220 1.150 0.510 0.00 0.00 -0.281 N ATOM 8 H LIG 1 -3.929 1.874 0.464 0.00 0.00 +0.155 HD ATOM 9 C LIG 1 -3.549 -0.088 -0.010 0.00 0.00 +0.251 C ATOM 10 O LIG 1 -2.809 -1.067 -0.052 0.00 0.00 -0.270 OA BRANCH 9 11 ATOM 11 C LIG 1 -4.929 -0.234 -0.570 0.00 0.00 +0.072 A ATOM 12 C LIG 1 -5.862 0.804 -0.596 0.00 0.00 +0.136 A ATOM 13 F LIG 1 -5.560 2.017 -0.106 0.00 0.00 -0.205 F ATOM 14 C LIG 1 -7.138 0.620 -1.129 0.00 0.00 +0.051 A ATOM 15 C LIG 1 -7.513 -0.621 -1.662 0.00 0.00 +0.058 A ATOM 16 C LIG 1 -6.586 -1.673 -1.633 0.00 0.00 +0.013 A ATOM 17 C LIG 1 -5.308 -1.480 -1.096 0.00 0.00 +0.016 A BRANCH 15 18 ATOM 18 C LIG 1 -8.902 -0.827 -2.219 0.00 0.00 +0.418 C ATOM 19 F LIG 1 -8.963 -1.812 -3.156 0.00 0.00 -0.166 F ATOM 20 F LIG 1 -9.797 -1.168 -1.252 0.00 0.00 -0.166 F ATOM 21 F LIG 1 -9.401 0.290 -2.817 0.00 0.00 -0.166 F ENDBRANCH 15 18 ENDBRANCH 9 11 ENDBRANCH 3 7 BRANCH 1 22 ATOM 22 C LIG 1 1.469 0.241 2.040 0.00 0.00 +0.138 C BRANCH 22 23 ATOM 23 N LIG 1 2.392 0.483 0.937 0.00 0.00 -0.324 N ATOM 24 H LIG 1 1.911 0.384 0.047 0.00 0.00 +0.148 HD BRANCH 23 28 ATOM 25 C LIG 1 6.556 -0.922 -1.106 0.00 0.00 +0.063 A ATOM 26 C LIG 1 5.609 -1.039 -0.065 0.00 0.00 +0.088 A ATOM 27 C LIG 1 4.487 -0.189 -0.109 0.00 0.00 +0.041 A ATOM 28 C LIG 1 3.544 -0.331 0.931 0.00 0.00 +0.130 A ATOM 29 N LIG 1 3.718 -1.197 1.941 0.00 0.00 -0.220 NA ATOM 30 C LIG 1 4.814 -1.952 1.898 0.00 0.00 +0.223 A ATOM 31 C LIG 1 4.350 0.758 -1.155 0.00 0.00 +0.013 A ATOM 32 C LIG 1 5.295 0.860 -2.167 0.00 0.00 +0.002 A ATOM 33 N LIG 1 5.755 -1.924 0.947 0.00 0.00 -0.235 NA ATOM 34 C LIG 1 6.394 0.017 -2.143 0.00 0.00 +0.015 A BRANCH 25 38 ATOM 35 N LIG 1 8.000 -2.711 -0.231 0.00 0.00 -0.325 N ATOM 36 H LIG 1 7.350 -2.821 0.542 0.00 0.00 +0.145 HD ATOM 37 H LIG 1 8.839 -3.271 -0.268 0.00 0.00 +0.145 HD ATOM 38 C LIG 1 7.789 -1.767 -1.191 0.00 0.00 +0.244 C ATOM 39 O LIG 1 8.602 -1.628 -2.099 0.00 0.00 -0.270 OA ENDBRANCH 25 38 ENDBRANCH 23 28 ENDBRANCH 22 23 ENDBRANCH 1 22 TORSDOF 7