REMARK Name = BDB025789 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.143 -0.847 0.276 0.00 0.00 +0.054 A ATOM 2 C LIG 1 -0.448 0.326 -0.111 0.00 0.00 +0.056 A ATOM 3 C LIG 1 0.945 0.320 -0.252 0.00 0.00 +0.036 A ATOM 4 C LIG 1 1.697 -0.846 -0.020 0.00 0.00 +0.022 A ATOM 5 C LIG 1 0.989 -1.994 0.367 0.00 0.00 +0.133 A ATOM 6 F LIG 1 1.643 -3.145 0.591 0.00 0.00 -0.205 F ATOM 7 C LIG 1 -0.399 -2.003 0.516 0.00 0.00 +0.064 A ENDROOT BRANCH 1 15 ATOM 8 C LIG 1 -3.517 -3.592 -0.932 0.00 0.00 +0.026 C ATOM 9 C LIG 1 -4.252 -2.241 -0.871 0.00 0.00 +0.071 C ATOM 10 N LIG 1 -5.234 -2.113 0.232 0.00 0.00 -0.297 NA ATOM 11 C LIG 1 -6.054 -3.293 0.449 0.00 0.00 +0.105 C ATOM 12 C LIG 1 -4.719 -1.407 1.430 0.00 0.00 +0.071 C ATOM 13 C LIG 1 -5.337 -1.819 2.773 0.00 0.00 +0.026 C ATOM 14 C LIG 1 -3.168 -1.428 1.551 0.00 0.00 +0.123 C ATOM 15 N LIG 1 -2.548 -0.808 0.365 0.00 0.00 -0.325 N ATOM 16 C LIG 1 -3.236 -1.064 -0.926 0.00 0.00 +0.123 C ENDBRANCH 1 15 BRANCH 4 17 ATOM 17 C LIG 1 3.159 -0.850 -0.177 0.00 0.00 +0.021 A ATOM 18 C LIG 1 3.821 -0.198 -1.198 0.00 0.00 +0.124 A ATOM 19 N LIG 1 5.163 -0.183 -1.365 0.00 0.00 -0.222 NA ATOM 20 C LIG 1 5.915 -0.846 -0.473 0.00 0.00 +0.218 A ATOM 21 N LIG 1 5.371 -1.515 0.556 0.00 0.00 -0.222 NA ATOM 22 C LIG 1 4.024 -1.502 0.678 0.00 0.00 +0.124 A BRANCH 20 23 ATOM 23 N LIG 1 7.301 -0.870 -0.640 0.00 0.00 -0.295 N ATOM 24 C LIG 1 7.824 0.268 -1.412 0.00 0.00 +0.136 C ATOM 25 C LIG 1 9.339 0.112 -1.617 0.00 0.00 +0.179 C ATOM 26 O LIG 1 10.029 -0.056 -0.368 0.00 0.00 -0.377 OA ATOM 27 C LIG 1 9.549 -1.234 0.299 0.00 0.00 +0.179 C ATOM 28 C LIG 1 8.045 -1.143 0.599 0.00 0.00 +0.136 C ENDBRANCH 20 23 ENDBRANCH 4 17 BRANCH 2 29 ATOM 29 N LIG 1 -1.248 1.475 -0.290 0.00 0.00 -0.280 N ATOM 30 H LIG 1 -2.225 1.287 -0.083 0.00 0.00 +0.155 HD ATOM 31 C LIG 1 -0.874 2.716 -0.753 0.00 0.00 +0.248 C ATOM 32 O LIG 1 0.229 3.031 -1.184 0.00 0.00 -0.270 OA BRANCH 31 33 ATOM 33 C LIG 1 -1.957 3.740 -0.755 0.00 0.00 +0.039 A ATOM 34 C LIG 1 -2.969 3.751 0.218 0.00 0.00 +0.025 A ATOM 35 C LIG 1 -3.978 4.729 0.188 0.00 0.00 +0.057 A ATOM 36 C LIG 1 -3.944 5.710 -0.815 0.00 0.00 +0.032 A ATOM 37 C LIG 1 -2.926 5.706 -1.769 0.00 0.00 +0.042 A ATOM 38 CL LIG 1 -2.900 6.919 -2.989 0.00 0.00 -0.084 Cl ATOM 39 C LIG 1 -1.932 4.731 -1.743 0.00 0.00 +0.033 A BRANCH 35 40 ATOM 40 C LIG 1 -5.056 4.754 1.245 0.00 0.00 +0.417 C ATOM 41 F LIG 1 -6.242 5.236 0.785 0.00 0.00 -0.166 F ATOM 42 F LIG 1 -4.716 5.529 2.309 0.00 0.00 -0.166 F ATOM 43 F LIG 1 -5.326 3.518 1.750 0.00 0.00 -0.166 F ENDBRANCH 35 40 ENDBRANCH 31 33 ENDBRANCH 2 29 TORSDOF 6