REMARK Name = BDB011353 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.880 0.321 0.797 0.00 0.00 +0.057 A ATOM 2 N LIG 1 1.018 -0.368 -0.071 0.00 0.00 -0.338 N ATOM 3 C LIG 1 -0.241 0.106 0.157 0.00 0.00 +0.057 A ATOM 4 C LIG 1 -1.629 -0.143 -0.325 0.00 0.00 +0.159 C ATOM 5 N LIG 1 -2.332 1.020 0.326 0.00 0.00 -0.250 N ATOM 6 C LIG 1 -1.495 1.668 1.278 0.00 0.00 +0.254 C ATOM 7 O LIG 1 -1.769 2.505 2.121 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 -0.189 1.104 1.085 0.00 0.00 +0.061 A ATOM 9 C LIG 1 1.124 1.238 1.524 0.00 0.00 +0.041 A ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -3.595 1.494 -0.057 0.00 0.00 +0.092 A ATOM 11 C LIG 1 -3.987 2.783 0.077 0.00 0.00 +0.218 A ATOM 12 F LIG 1 -3.118 3.719 0.518 0.00 0.00 -0.184 F ATOM 13 N LIG 1 -5.240 3.230 -0.309 0.00 0.00 -0.286 N ATOM 14 C LIG 1 -5.542 4.639 -0.112 0.00 0.00 +0.155 C ATOM 15 C LIG 1 -6.195 2.399 -0.883 0.00 0.00 +0.272 A ATOM 16 O LIG 1 -7.309 2.778 -1.237 0.00 0.00 -0.266 OA ATOM 17 C LIG 1 -5.768 0.980 -1.064 0.00 0.00 +0.107 A ATOM 18 CL LIG 1 -6.877 -0.129 -1.778 0.00 0.00 -0.078 Cl ATOM 19 C LIG 1 -4.548 0.585 -0.678 0.00 0.00 +0.053 A ENDBRANCH 5 10 BRANCH 4 20 ATOM 20 C LIG 1 -2.161 -1.497 0.128 0.00 0.00 -0.021 A ATOM 21 C LIG 1 -2.302 -1.821 1.490 0.00 0.00 +0.007 A ATOM 22 C LIG 1 -2.792 -3.070 1.884 0.00 0.00 +0.020 A ATOM 23 C LIG 1 -3.147 -4.010 0.921 0.00 0.00 +0.041 A ATOM 24 CL LIG 1 -3.747 -5.547 1.405 0.00 0.00 -0.084 Cl ATOM 25 C LIG 1 -3.018 -3.712 -0.433 0.00 0.00 +0.020 A ATOM 26 C LIG 1 -2.527 -2.464 -0.827 0.00 0.00 +0.007 A ENDBRANCH 4 20 BRANCH 1 30 ATOM 27 C LIG 1 5.984 -0.338 1.164 0.00 0.00 +0.321 A ATOM 28 N LIG 1 5.581 0.337 0.077 0.00 0.00 -0.159 NA ATOM 29 C LIG 1 4.253 0.548 -0.025 0.00 0.00 +0.230 A ATOM 30 C LIG 1 3.322 0.097 0.898 0.00 0.00 +0.078 A ATOM 31 C LIG 1 3.865 -0.577 1.973 0.00 0.00 +0.131 A ATOM 32 N LIG 1 5.183 -0.814 2.126 0.00 0.00 -0.202 NA BRANCH 27 34 ATOM 33 C LIG 1 8.151 -0.033 0.349 0.00 0.00 +0.280 C ATOM 34 O LIG 1 7.322 -0.605 1.351 0.00 0.00 -0.466 OA ENDBRANCH 27 34 BRANCH 29 35 ATOM 35 O LIG 1 3.771 1.227 -1.133 0.00 0.00 -0.479 OA ATOM 36 C LIG 1 4.796 1.769 -1.959 0.00 0.00 +0.279 C ENDBRANCH 29 35 ENDBRANCH 1 30 BRANCH 2 37 ATOM 37 C LIG 1 1.442 -1.403 -1.016 0.00 0.00 +0.081 C ATOM 38 C LIG 1 1.259 -2.807 -0.444 0.00 0.00 +0.030 C ATOM 39 C LIG 1 0.824 -1.258 -2.407 0.00 0.00 +0.030 C ENDBRANCH 2 37 TORSDOF 6