REMARK Name = BDB037868 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.163 -2.290 2.209 0.00 0.00 -0.255 N ATOM 2 C LIG 1 -0.576 -1.174 1.796 0.00 0.00 +0.130 A ATOM 3 C LIG 1 -0.155 0.134 1.956 0.00 0.00 +0.030 A ATOM 4 C LIG 1 -1.252 0.943 1.571 0.00 0.00 +0.153 A ATOM 5 N LIG 1 -2.251 0.183 1.092 0.00 0.00 -0.164 NA ATOM 6 C LIG 1 1.196 0.469 2.512 0.00 0.00 +0.057 C ATOM 7 C LIG 1 2.142 -0.723 2.192 0.00 0.00 +0.167 C ATOM 8 N LIG 1 -1.814 -1.091 1.200 0.00 0.00 -0.246 N ATOM 9 C LIG 1 1.503 -2.066 2.605 0.00 0.00 +0.242 C ATOM 10 O LIG 1 2.186 -2.946 3.139 0.00 0.00 -0.273 OA ENDROOT BRANCH 4 11 ATOM 11 C LIG 1 -1.396 2.400 1.692 0.00 0.00 +0.268 C ATOM 12 N LIG 1 -1.632 3.101 0.520 0.00 0.00 -0.277 N ATOM 13 C LIG 1 -1.640 2.583 -0.817 0.00 0.00 +0.081 C ATOM 14 C LIG 1 -1.509 3.749 -1.762 0.00 0.00 +0.014 C ATOM 15 C LIG 1 -1.388 4.996 -0.921 0.00 0.00 +0.043 C ATOM 16 C LIG 1 -0.455 2.676 -1.728 0.00 0.00 +0.028 C ATOM 17 C LIG 1 -1.758 4.563 0.520 0.00 0.00 +0.180 C ATOM 18 O LIG 1 -1.292 2.971 2.776 0.00 0.00 -0.268 OA BRANCH 17 19 ATOM 19 C LIG 1 -3.134 4.985 0.855 0.00 0.00 +0.085 C ATOM 20 N LIG 1 -4.215 5.341 1.088 0.00 0.00 -0.195 NA ENDBRANCH 17 19 ENDBRANCH 4 11 BRANCH 8 21 ATOM 21 C LIG 1 -2.658 -2.126 0.617 0.00 0.00 +0.114 C ATOM 22 C LIG 1 -2.990 -1.863 -0.865 0.00 0.00 +0.055 C ATOM 23 C LIG 1 -4.285 -2.553 -1.272 0.00 0.00 +0.162 C ATOM 24 O LIG 1 -4.448 -3.750 -0.518 0.00 0.00 -0.380 OA ATOM 25 C LIG 1 -4.750 -3.490 0.854 0.00 0.00 +0.162 C ATOM 26 C LIG 1 -3.936 -2.334 1.430 0.00 0.00 +0.055 C ENDBRANCH 8 21 BRANCH 7 27 ATOM 27 N LIG 1 2.478 -0.842 0.763 0.00 0.00 -0.299 N ATOM 28 H LIG 1 1.741 -1.157 0.143 0.00 0.00 +0.150 HD ATOM 29 C LIG 1 3.663 -0.384 0.237 0.00 0.00 +0.249 C ATOM 30 O LIG 1 4.558 0.110 0.909 0.00 0.00 -0.270 OA BRANCH 29 31 ATOM 31 C LIG 1 3.801 -0.487 -1.233 0.00 0.00 +0.094 A ATOM 32 C LIG 1 2.725 -0.105 -2.042 0.00 0.00 +0.178 A ATOM 33 F LIG 1 1.575 0.303 -1.476 0.00 0.00 -0.201 F ATOM 34 C LIG 1 2.807 -0.135 -3.440 0.00 0.00 +0.156 A ATOM 35 C LIG 1 3.994 -0.557 -4.036 0.00 0.00 +0.050 A ATOM 36 C LIG 1 5.075 -0.947 -3.238 0.00 0.00 +0.024 A ATOM 37 C LIG 1 4.985 -0.914 -1.841 0.00 0.00 +0.056 A ATOM 38 CL LIG 1 6.357 -1.479 -0.958 0.00 0.00 -0.083 Cl BRANCH 34 39 ATOM 39 O LIG 1 1.679 0.263 -4.105 0.00 0.00 -0.492 OA ATOM 40 C LIG 1 1.738 0.296 -5.526 0.00 0.00 +0.277 C ENDBRANCH 34 39 ENDBRANCH 29 31 ENDBRANCH 7 27 BRANCH 6 41 ATOM 41 C LIG 1 1.793 1.777 2.030 0.00 0.00 -0.001 C ATOM 42 C LIG 1 1.710 3.033 2.865 0.00 0.00 +0.004 C ATOM 43 C LIG 1 3.026 2.335 2.704 0.00 0.00 +0.004 C ENDBRANCH 6 41 BRANCH 1 45 ATOM 44 C LIG 1 0.052 -4.622 1.385 0.00 0.00 +0.025 C ATOM 45 C LIG 1 -0.368 -3.627 2.458 0.00 0.00 +0.112 C ENDBRANCH 1 45 TORSDOF 8