REMARK Name = BDB059545 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.025 -0.928 -1.202 0.00 0.00 +0.237 C ATOM 2 N LIG 1 -1.151 -1.534 -2.111 0.00 0.00 -0.288 N ATOM 3 C LIG 1 0.062 -0.909 -2.664 0.00 0.00 +0.162 C ATOM 4 C LIG 1 -0.461 -0.184 -3.904 0.00 0.00 +0.033 C ATOM 5 C LIG 1 -1.669 -1.028 -4.346 0.00 0.00 +0.021 C ATOM 6 C LIG 1 -1.815 -2.114 -3.274 0.00 0.00 +0.109 C ATOM 7 O LIG 1 -3.246 -1.135 -1.246 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 8 ATOM 8 C LIG 1 1.201 -0.194 -1.912 0.00 0.00 +0.234 C ATOM 9 N LIG 1 1.793 -0.964 -0.939 0.00 0.00 -0.307 N ATOM 10 H LIG 1 1.214 -1.667 -0.471 0.00 0.00 +0.149 HD ATOM 11 O LIG 1 1.634 0.901 -2.260 0.00 0.00 -0.274 OA BRANCH 9 12 ATOM 12 C LIG 1 3.022 -0.593 -0.273 0.00 0.00 +0.104 C ATOM 13 C LIG 1 2.835 -0.029 1.108 0.00 0.00 -0.020 A ATOM 14 C LIG 1 3.750 -0.590 2.008 0.00 0.00 +0.002 A ATOM 15 C LIG 1 3.783 -0.184 3.332 0.00 0.00 +0.162 A ATOM 16 C LIG 1 2.914 0.823 3.756 0.00 0.00 +0.049 A ATOM 17 C LIG 1 2.016 1.402 2.848 0.00 0.00 +0.004 A ATOM 18 C LIG 1 4.657 -1.555 1.312 0.00 0.00 +0.041 C ATOM 19 C LIG 1 1.976 0.977 1.517 0.00 0.00 +0.006 A ATOM 20 C LIG 1 3.867 -1.848 0.033 0.00 0.00 +0.032 C BRANCH 15 21 ATOM 21 O LIG 1 4.705 -0.738 4.171 0.00 0.00 -0.321 OA BRANCH 21 22 ATOM 22 S LIG 1 4.168 -1.625 5.431 0.00 0.00 +0.292 S ATOM 23 F LIG 1 2.816 -2.314 4.947 0.00 0.00 -0.027 F ATOM 24 O LIG 1 5.093 -2.720 5.644 0.00 0.00 -0.103 OA ATOM 25 O LIG 1 3.784 -0.735 6.509 0.00 0.00 -0.103 OA ENDBRANCH 21 22 ENDBRANCH 15 21 ENDBRANCH 9 12 ENDBRANCH 3 8 BRANCH 1 26 ATOM 26 C LIG 1 -1.466 -0.145 -0.004 0.00 0.00 +0.163 C BRANCH 26 28 ATOM 27 C LIG 1 -0.821 -2.062 1.441 0.00 0.00 +0.230 C ATOM 28 N LIG 1 -1.673 -1.016 1.164 0.00 0.00 -0.302 N ATOM 29 H LIG 1 -2.640 -1.133 1.441 0.00 0.00 +0.150 HD ATOM 30 O LIG 1 0.207 -2.259 0.791 0.00 0.00 -0.274 OA BRANCH 27 31 ATOM 31 C LIG 1 -1.157 -2.931 2.680 0.00 0.00 +0.137 C ATOM 32 C LIG 1 -2.625 -2.961 3.099 0.00 0.00 +0.034 C BRANCH 31 34 ATOM 33 C LIG 1 -0.446 -1.295 4.388 0.00 0.00 +0.101 C ATOM 34 N LIG 1 -0.233 -2.606 3.791 0.00 0.00 -0.309 NA ATOM 35 H LIG 1 0.719 -2.643 3.417 0.00 0.00 +0.122 HD ENDBRANCH 31 34 ENDBRANCH 27 31 ENDBRANCH 26 28 BRANCH 26 36 ATOM 36 C LIG 1 -2.256 1.162 0.196 0.00 0.00 +0.069 C BRANCH 36 37 ATOM 37 C LIG 1 -2.035 2.180 -0.893 0.00 0.00 -0.010 A ATOM 38 C LIG 1 -1.005 3.113 -0.795 0.00 0.00 +0.127 A ATOM 39 F LIG 1 -0.226 3.130 0.294 0.00 0.00 -0.205 F ATOM 40 C LIG 1 -0.776 4.049 -1.796 0.00 0.00 +0.051 A ATOM 41 C LIG 1 -1.591 4.082 -2.941 0.00 0.00 +0.060 A ATOM 42 C LIG 1 -2.640 3.142 -3.059 0.00 0.00 -0.038 A ATOM 43 C LIG 1 -3.559 3.132 -4.253 0.00 0.00 +0.044 C ATOM 44 C LIG 1 -2.857 2.209 -2.029 0.00 0.00 +0.010 A BRANCH 41 45 ATOM 45 C LIG 1 -1.320 5.116 -4.012 0.00 0.00 +0.418 C ATOM 46 F LIG 1 -2.421 5.862 -4.312 0.00 0.00 -0.166 F ATOM 47 F LIG 1 -0.912 4.560 -5.187 0.00 0.00 -0.166 F ATOM 48 F LIG 1 -0.353 6.015 -3.671 0.00 0.00 -0.166 F ENDBRANCH 41 45 ENDBRANCH 36 37 ENDBRANCH 26 36 ENDBRANCH 1 26 TORSDOF 11