REMARK Name = BDB060815 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.586 -1.909 -3.003 0.00 0.00 +0.047 C ATOM 2 C LIG 1 -1.765 -0.703 -2.137 0.00 0.00 -0.013 A ATOM 3 C LIG 1 -2.996 -0.376 -1.468 0.00 0.00 +0.087 A ATOM 4 C LIG 1 -2.921 0.797 -0.727 0.00 0.00 +0.078 A ATOM 5 C LIG 1 -4.049 1.236 -0.014 0.00 0.00 +0.140 A ATOM 6 N LIG 1 -5.171 0.483 -0.114 0.00 0.00 -0.211 NA ATOM 7 C LIG 1 -5.167 -0.631 -0.864 0.00 0.00 +0.164 A ATOM 8 S LIG 1 -1.365 1.508 -0.883 0.00 0.00 -0.087 S ATOM 9 N LIG 1 -4.127 -1.118 -1.538 0.00 0.00 -0.226 NA ATOM 10 C LIG 1 -0.781 0.240 -1.877 0.00 0.00 +0.009 A ENDROOT BRANCH 7 11 ATOM 11 C LIG 1 -6.414 -1.402 -0.907 0.00 0.00 +0.049 A ATOM 12 C LIG 1 -6.903 -2.071 -2.046 0.00 0.00 +0.070 A ATOM 13 C LIG 1 -8.096 -2.814 -1.942 0.00 0.00 +0.056 A ATOM 14 C LIG 1 -8.783 -2.850 -0.742 0.00 0.00 +0.117 A ATOM 15 N LIG 1 -8.352 -2.211 0.350 0.00 0.00 -0.240 NA ATOM 16 C LIG 1 -7.195 -1.510 0.245 0.00 0.00 +0.125 A BRANCH 12 17 ATOM 17 C LIG 1 -6.202 -2.018 -3.381 0.00 0.00 +0.418 C ATOM 18 F LIG 1 -7.019 -2.401 -4.409 0.00 0.00 -0.166 F ATOM 19 F LIG 1 -5.126 -2.845 -3.460 0.00 0.00 -0.166 F ATOM 20 F LIG 1 -5.777 -0.772 -3.726 0.00 0.00 -0.166 F ENDBRANCH 12 17 BRANCH 14 21 ATOM 21 N LIG 1 -9.949 -3.594 -0.612 0.00 0.00 -0.343 N ATOM 22 H LIG 1 -10.295 -3.445 0.333 0.00 0.00 +0.144 HD ATOM 23 H LIG 1 -10.641 -3.345 -1.308 0.00 0.00 +0.144 HD ENDBRANCH 14 21 ENDBRANCH 7 11 BRANCH 5 24 ATOM 24 N LIG 1 -4.056 2.400 0.777 0.00 0.00 -0.310 N ATOM 25 C LIG 1 -5.400 2.994 0.970 0.00 0.00 +0.134 C ATOM 26 C LIG 1 -6.006 2.568 2.315 0.00 0.00 +0.178 C ATOM 27 O LIG 1 -5.218 2.974 3.447 0.00 0.00 -0.377 OA ATOM 28 C LIG 1 -3.824 3.134 3.139 0.00 0.00 +0.178 C ATOM 29 C LIG 1 -3.333 2.165 2.052 0.00 0.00 +0.134 C ENDBRANCH 5 24 BRANCH 10 30 ATOM 30 C LIG 1 0.643 0.287 -2.374 0.00 0.00 +0.127 C BRANCH 30 31 ATOM 31 N LIG 1 1.623 0.189 -1.285 0.00 0.00 -0.295 NA ATOM 32 C LIG 1 1.635 -1.131 -0.620 0.00 0.00 +0.104 C ATOM 33 C LIG 1 3.020 -1.789 -0.448 0.00 0.00 +0.123 C ATOM 34 N LIG 1 4.049 -0.854 -0.001 0.00 0.00 -0.293 N ATOM 35 C LIG 1 5.198 -1.381 0.603 0.00 0.00 +0.282 C ATOM 36 O LIG 1 5.347 -2.600 0.695 0.00 0.00 -0.267 OA ATOM 37 C LIG 1 3.983 0.494 -0.573 0.00 0.00 +0.123 C ATOM 38 C LIG 1 2.961 0.608 -1.719 0.00 0.00 +0.104 C BRANCH 35 39 ATOM 39 C LIG 1 6.178 -0.444 1.123 0.00 0.00 +0.191 A ATOM 40 O LIG 1 7.505 -0.735 0.952 0.00 0.00 -0.449 OA ATOM 41 C LIG 1 8.235 0.263 1.528 0.00 0.00 +0.148 A ATOM 42 C LIG 1 7.376 1.209 2.082 0.00 0.00 +0.022 A ATOM 43 C LIG 1 7.924 2.332 2.729 0.00 0.00 +0.012 A ATOM 44 C LIG 1 9.317 2.466 2.792 0.00 0.00 +0.002 A ATOM 45 C LIG 1 10.155 1.505 2.221 0.00 0.00 +0.017 A ATOM 46 C LIG 1 9.628 0.376 1.566 0.00 0.00 +0.079 A ATOM 47 C LIG 1 6.061 0.741 1.827 0.00 0.00 +0.063 A BRANCH 46 48 ATOM 48 C LIG 1 10.502 -0.652 0.966 0.00 0.00 +0.245 C ATOM 49 O LIG 1 10.207 -1.837 0.926 0.00 0.00 -0.270 OA ATOM 50 N LIG 1 11.684 -0.211 0.430 0.00 0.00 -0.325 N ATOM 51 H LIG 1 12.209 -0.905 -0.087 0.00 0.00 +0.145 HD ATOM 52 H LIG 1 11.836 0.759 0.198 0.00 0.00 +0.145 HD ENDBRANCH 46 48 ENDBRANCH 35 39 ENDBRANCH 30 31 ENDBRANCH 10 30 TORSDOF 8