REMARK Name = BDB058971 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 2.904 2.511 -0.044 0.00 0.00 -0.270 OA ATOM 2 C LIG 1 2.524 1.388 -0.372 0.00 0.00 +0.249 C ATOM 3 N LIG 1 1.183 1.033 -0.451 0.00 0.00 -0.294 N ATOM 4 C LIG 1 0.677 -0.343 -0.567 0.00 0.00 +0.127 C ATOM 5 C LIG 1 -0.696 -0.536 0.103 0.00 0.00 +0.127 C ATOM 6 N LIG 1 -1.667 0.423 -0.416 0.00 0.00 -0.297 N ATOM 7 C LIG 1 -1.196 1.741 -0.848 0.00 0.00 +0.127 C ATOM 8 C LIG 1 0.178 2.079 -0.241 0.00 0.00 +0.127 C ENDROOT BRANCH 2 9 ATOM 9 C LIG 1 3.565 0.380 -0.642 0.00 0.00 +0.072 A ATOM 10 C LIG 1 3.623 -0.301 -1.854 0.00 0.00 +0.135 A ATOM 11 F LIG 1 2.718 -0.079 -2.817 0.00 0.00 -0.205 F ATOM 12 C LIG 1 4.634 -1.227 -2.090 0.00 0.00 +0.039 A ATOM 13 C LIG 1 5.611 -1.455 -1.118 0.00 0.00 +0.007 A ATOM 14 C LIG 1 5.596 -0.742 0.092 0.00 0.00 -0.041 A ATOM 15 C LIG 1 4.556 0.170 0.326 0.00 0.00 +0.020 A BRANCH 14 16 ATOM 16 C LIG 1 6.659 -0.969 1.143 0.00 0.00 +0.093 C BRANCH 16 17 ATOM 17 C LIG 1 8.079 -0.896 0.596 0.00 0.00 +0.074 A ATOM 18 C LIG 1 8.698 0.422 0.301 0.00 0.00 +0.011 A ATOM 19 C LIG 1 9.994 0.414 -0.211 0.00 0.00 +0.050 A ATOM 20 C LIG 1 10.649 1.613 -0.520 0.00 0.00 +0.014 A ATOM 21 C LIG 1 9.999 2.829 -0.315 0.00 0.00 +0.001 A ATOM 22 C LIG 1 8.703 2.845 0.198 0.00 0.00 +0.001 A ATOM 23 C LIG 1 10.674 -0.873 -0.427 0.00 0.00 +0.272 A ATOM 24 O LIG 1 11.814 -0.929 -0.873 0.00 0.00 -0.266 OA ATOM 25 N LIG 1 9.958 -1.997 -0.098 0.00 0.00 -0.242 N ATOM 26 H LIG 1 10.414 -2.894 -0.236 0.00 0.00 +0.192 HD ATOM 27 C LIG 1 8.052 1.647 0.508 0.00 0.00 +0.010 A ATOM 28 N LIG 1 8.693 -2.026 0.399 0.00 0.00 -0.175 NA ENDBRANCH 16 17 ENDBRANCH 14 16 ENDBRANCH 2 9 BRANCH 6 29 ATOM 29 C LIG 1 -3.001 0.249 -0.110 0.00 0.00 +0.223 A ATOM 30 N LIG 1 -3.875 1.162 -0.521 0.00 0.00 -0.181 NA ATOM 31 C LIG 1 -5.157 0.970 -0.230 0.00 0.00 +0.223 A ATOM 32 N LIG 1 -5.589 -0.087 0.443 0.00 0.00 -0.194 NA ATOM 33 C LIG 1 -4.661 -0.964 0.812 0.00 0.00 +0.167 A ATOM 34 N LIG 1 -3.359 -0.833 0.567 0.00 0.00 -0.194 NA BRANCH 33 35 ATOM 35 C LIG 1 -5.077 -2.145 1.584 0.00 0.00 +0.028 A ATOM 36 C LIG 1 -6.355 -2.744 1.401 0.00 0.00 +0.010 A ATOM 37 C LIG 1 -6.699 -3.865 2.166 0.00 0.00 +0.047 A ATOM 38 N LIG 1 -7.971 -4.245 1.800 0.00 0.00 -0.361 N ATOM 39 H LIG 1 -8.470 -5.028 2.199 0.00 0.00 +0.165 HD ATOM 40 C LIG 1 -8.450 -3.422 0.820 0.00 0.00 +0.083 A ATOM 41 C LIG 1 -5.842 -4.438 3.111 0.00 0.00 +0.026 A ATOM 42 C LIG 1 -4.588 -3.857 3.282 0.00 0.00 +0.003 A ATOM 43 C LIG 1 -7.476 -2.490 0.549 0.00 0.00 +0.028 A ATOM 44 C LIG 1 -4.214 -2.741 2.536 0.00 0.00 +0.012 A ENDBRANCH 33 35 BRANCH 31 45 ATOM 45 N LIG 1 -6.075 1.926 -0.616 0.00 0.00 -0.295 N ATOM 46 C LIG 1 -5.731 2.863 -1.688 0.00 0.00 +0.136 C ATOM 47 C LIG 1 -6.859 2.905 -2.733 0.00 0.00 +0.179 C ATOM 48 O LIG 1 -8.140 3.270 -2.196 0.00 0.00 -0.377 OA ATOM 49 C LIG 1 -8.326 2.865 -0.830 0.00 0.00 +0.179 C ATOM 50 C LIG 1 -7.498 1.635 -0.429 0.00 0.00 +0.136 C ENDBRANCH 31 45 ENDBRANCH 6 29 TORSDOF 6