REMARK Name = BDB005669 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.318 0.672 -0.705 0.00 0.00 -0.310 N ATOM 2 C LIG 1 0.264 1.820 -0.187 0.00 0.00 +0.096 A ATOM 3 C LIG 1 -0.668 2.262 0.751 0.00 0.00 +0.095 A ATOM 4 C LIG 1 -0.412 3.380 1.541 0.00 0.00 +0.061 A ATOM 5 C LIG 1 0.806 3.990 1.320 0.00 0.00 +0.112 A ATOM 6 N LIG 1 1.725 3.589 0.404 0.00 0.00 -0.241 NA ATOM 7 N LIG 1 -1.784 1.474 0.753 0.00 0.00 -0.214 NA ATOM 8 C LIG 1 1.470 2.506 -0.378 0.00 0.00 +0.099 A ATOM 9 C LIG 1 -1.584 0.554 -0.159 0.00 0.00 +0.200 A ENDROOT BRANCH 9 10 ATOM 10 N LIG 1 -2.448 -0.439 -0.519 0.00 0.00 -0.293 N ATOM 11 C LIG 1 -3.443 -0.826 0.534 0.00 0.00 +0.105 C ATOM 12 C LIG 1 -4.610 -1.627 -0.105 0.00 0.00 +0.139 C ATOM 13 C LIG 1 -5.600 -2.118 0.953 0.00 0.00 +0.033 C ATOM 14 C LIG 1 -4.910 -2.924 2.046 0.00 0.00 +0.003 C ATOM 15 C LIG 1 -3.758 -2.147 2.674 0.00 0.00 +0.002 C ATOM 16 O LIG 1 -5.353 -0.859 -1.071 0.00 0.00 -0.373 OA ATOM 17 C LIG 1 -4.556 0.136 -1.728 0.00 0.00 +0.179 C ATOM 18 C LIG 1 -2.760 -1.669 1.622 0.00 0.00 +0.025 C ATOM 19 C LIG 1 -3.080 -0.265 -1.856 0.00 0.00 +0.136 C ENDBRANCH 9 10 BRANCH 5 20 ATOM 20 C LIG 1 1.185 5.177 2.105 0.00 0.00 +0.201 A ATOM 21 N LIG 1 2.365 5.766 1.869 0.00 0.00 -0.270 N ATOM 22 H LIG 1 3.053 5.489 1.189 0.00 0.00 +0.174 HD ATOM 23 C LIG 1 2.454 6.806 2.708 0.00 0.00 +0.440 A ATOM 24 O LIG 1 3.388 7.586 2.790 0.00 0.00 -0.221 OA ATOM 25 O LIG 1 1.309 6.848 3.468 0.00 0.00 -0.295 OA ATOM 26 N LIG 1 0.495 5.749 3.035 0.00 0.00 -0.053 NA ENDBRANCH 5 20 BRANCH 8 27 ATOM 27 C LIG 1 2.495 2.183 -1.354 0.00 0.00 +0.022 A ATOM 28 C LIG 1 3.738 1.666 -0.964 0.00 0.00 +0.033 A ATOM 29 C LIG 1 4.699 1.373 -1.926 0.00 0.00 +0.060 A ATOM 30 CL LIG 1 6.216 0.714 -1.470 0.00 0.00 -0.082 Cl ATOM 31 C LIG 1 4.398 1.614 -3.257 0.00 0.00 +0.130 A ATOM 32 N LIG 1 3.218 2.129 -3.677 0.00 0.00 -0.261 NA ATOM 33 C LIG 1 2.308 2.417 -2.716 0.00 0.00 +0.120 A ENDBRANCH 8 27 BRANCH 1 34 ATOM 34 C LIG 1 0.306 -0.298 -1.591 0.00 0.00 +0.128 C BRANCH 34 39 ATOM 35 C LIG 1 3.617 -2.569 1.261 0.00 0.00 +0.007 C ATOM 36 C LIG 1 3.005 -3.333 0.082 0.00 0.00 -0.014 C ATOM 37 C LIG 1 3.366 -2.683 -1.266 0.00 0.00 +0.003 C ATOM 38 C LIG 1 2.212 -1.923 -1.929 0.00 0.00 +0.005 C ATOM 39 C LIG 1 1.353 -1.188 -0.897 0.00 0.00 +0.009 C ATOM 40 C LIG 1 0.707 -2.189 0.079 0.00 0.00 +0.005 C ATOM 41 C LIG 1 1.491 -3.494 0.242 0.00 0.00 +0.003 C ENDBRANCH 34 39 ENDBRANCH 1 34 TORSDOF 5