REMARK Name = BDB037577 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.361 -2.190 -0.221 0.00 0.00 -0.255 N ATOM 2 C LIG 1 -0.703 -1.282 -0.089 0.00 0.00 +0.130 A ATOM 3 C LIG 1 -0.580 0.083 -0.284 0.00 0.00 +0.030 A ATOM 4 C LIG 1 -1.841 0.658 0.021 0.00 0.00 +0.153 A ATOM 5 N LIG 1 -2.718 -0.316 0.318 0.00 0.00 -0.164 NA ATOM 6 C LIG 1 0.711 0.704 -0.718 0.00 0.00 +0.057 C ATOM 7 C LIG 1 1.829 -0.138 -0.065 0.00 0.00 +0.167 C ATOM 8 N LIG 1 -2.033 -1.480 0.211 0.00 0.00 -0.246 N ATOM 9 C LIG 1 1.649 -1.637 -0.429 0.00 0.00 +0.242 C ATOM 10 O LIG 1 2.602 -2.309 -0.839 0.00 0.00 -0.273 OA ENDROOT BRANCH 4 11 ATOM 11 C LIG 1 -2.202 2.097 0.007 0.00 0.00 +0.268 C ATOM 12 N LIG 1 -3.518 2.484 0.358 0.00 0.00 -0.277 N ATOM 13 C LIG 1 -3.920 3.880 0.093 0.00 0.00 +0.200 C ATOM 14 C LIG 1 -3.470 4.786 1.216 0.00 0.00 +0.203 C ATOM 15 S LIG 1 -4.253 4.249 2.729 0.00 0.00 -0.027 S ATOM 16 O LIG 1 -3.214 3.941 3.691 0.00 0.00 -0.174 OA ATOM 17 O LIG 1 -5.295 5.208 3.041 0.00 0.00 -0.174 OA ATOM 18 C LIG 1 -5.071 2.720 2.321 0.00 0.00 +0.185 C ATOM 19 C LIG 1 -4.157 1.825 1.506 0.00 0.00 +0.132 C ATOM 20 O LIG 1 -1.380 2.954 -0.311 0.00 0.00 -0.268 OA BRANCH 13 21 ATOM 21 C LIG 1 -3.528 4.411 -1.235 0.00 0.00 +0.087 C ATOM 22 N LIG 1 -3.280 4.847 -2.282 0.00 0.00 -0.195 NA ENDBRANCH 13 21 ENDBRANCH 4 11 BRANCH 8 23 ATOM 23 C LIG 1 -2.766 -2.701 0.523 0.00 0.00 +0.114 C ATOM 24 C LIG 1 -4.231 -2.675 0.062 0.00 0.00 +0.055 C ATOM 25 C LIG 1 -4.889 -4.025 0.335 0.00 0.00 +0.162 C ATOM 26 O LIG 1 -4.249 -4.749 1.388 0.00 0.00 -0.380 OA ATOM 27 C LIG 1 -3.851 -3.908 2.465 0.00 0.00 +0.162 C ATOM 28 C LIG 1 -2.693 -3.022 2.023 0.00 0.00 +0.055 C ENDBRANCH 8 23 BRANCH 7 29 ATOM 29 N LIG 1 3.176 0.312 -0.427 0.00 0.00 -0.299 N ATOM 30 H LIG 1 3.458 0.088 -1.374 0.00 0.00 +0.150 HD ATOM 31 C LIG 1 4.180 0.339 0.518 0.00 0.00 +0.245 C ATOM 32 O LIG 1 3.985 0.187 1.719 0.00 0.00 -0.270 OA BRANCH 31 33 ATOM 33 C LIG 1 5.564 0.538 0.005 0.00 0.00 +0.037 A ATOM 34 C LIG 1 6.633 0.041 0.763 0.00 0.00 +0.025 A ATOM 35 C LIG 1 7.958 0.203 0.325 0.00 0.00 +0.056 A ATOM 36 C LIG 1 8.195 0.892 -0.875 0.00 0.00 +0.012 A ATOM 37 C LIG 1 7.133 1.401 -1.624 0.00 0.00 +0.001 A ATOM 38 C LIG 1 5.819 1.228 -1.186 0.00 0.00 +0.013 A BRANCH 35 39 ATOM 39 C LIG 1 9.106 -0.320 1.153 0.00 0.00 +0.417 C ATOM 40 F LIG 1 9.521 0.577 2.088 0.00 0.00 -0.166 F ATOM 41 F LIG 1 10.207 -0.619 0.407 0.00 0.00 -0.166 F ATOM 42 F LIG 1 8.801 -1.460 1.833 0.00 0.00 -0.166 F ENDBRANCH 35 39 ENDBRANCH 31 33 ENDBRANCH 7 29 BRANCH 6 43 ATOM 43 C LIG 1 0.850 0.751 -2.235 0.00 0.00 -0.001 C ATOM 44 C LIG 1 0.238 1.874 -3.038 0.00 0.00 +0.004 C ATOM 45 C LIG 1 1.730 1.784 -2.898 0.00 0.00 +0.004 C ENDBRANCH 6 43 BRANCH 1 47 ATOM 46 C LIG 1 -0.133 -4.063 -1.759 0.00 0.00 +0.025 C ATOM 47 C LIG 1 0.263 -3.639 -0.352 0.00 0.00 +0.112 C ENDBRANCH 1 47 TORSDOF 8