REMARK Name = BDB009526 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.760 -2.188 -0.592 0.00 0.00 +0.144 A ATOM 2 N LIG 1 -0.871 -1.275 -0.040 0.00 0.00 -0.315 N ATOM 3 C LIG 1 0.135 -1.051 -0.962 0.00 0.00 +0.129 A ATOM 4 C LIG 1 -0.220 -1.846 -2.040 0.00 0.00 +0.184 A ATOM 5 N LIG 1 0.500 -1.960 -3.164 0.00 0.00 -0.200 NA ATOM 6 C LIG 1 1.622 -1.242 -3.118 0.00 0.00 +0.242 A ATOM 7 N LIG 1 2.062 -0.434 -2.113 0.00 0.00 -0.205 NA ATOM 8 C LIG 1 1.306 -0.295 -1.005 0.00 0.00 +0.149 A ATOM 9 N LIG 1 -1.390 -2.503 -1.817 0.00 0.00 -0.208 NA ENDROOT BRANCH 1 12 ATOM 10 C LIG 1 -4.477 -1.682 -1.694 0.00 0.00 +0.044 C ATOM 11 C LIG 1 -4.249 -2.480 -0.437 0.00 0.00 -0.040 A ATOM 12 C LIG 1 -2.954 -2.733 0.063 0.00 0.00 +0.022 A ATOM 13 C LIG 1 -2.799 -3.570 1.181 0.00 0.00 +0.031 A ATOM 14 C LIG 1 -3.914 -4.109 1.819 0.00 0.00 +0.042 A ATOM 15 CL LIG 1 -3.703 -5.111 3.201 0.00 0.00 -0.084 Cl ATOM 16 C LIG 1 -5.194 -3.844 1.346 0.00 0.00 +0.020 A ATOM 17 C LIG 1 -5.360 -3.042 0.216 0.00 0.00 +0.005 A ENDBRANCH 1 12 BRANCH 6 18 ATOM 18 C LIG 1 2.537 -1.292 -4.313 0.00 0.00 +0.375 C ATOM 19 O LIG 1 2.362 -1.932 -5.335 0.00 0.00 -0.242 OA BRANCH 18 20 ATOM 20 O LIG 1 3.629 -0.500 -4.110 0.00 0.00 -0.475 OA ATOM 21 H LIG 1 3.562 -0.083 -3.220 0.00 0.00 +0.296 HD ENDBRANCH 18 20 ENDBRANCH 6 18 BRANCH 8 22 ATOM 22 N LIG 1 1.690 0.548 0.022 0.00 0.00 -0.324 N ATOM 23 H LIG 1 0.893 1.065 0.382 0.00 0.00 +0.148 HD BRANCH 22 24 ATOM 24 C LIG 1 2.887 1.395 -0.031 0.00 0.00 +0.072 C ATOM 25 C LIG 1 2.797 2.449 -1.132 0.00 0.00 +0.028 C BRANCH 24 26 ATOM 26 C LIG 1 4.189 0.600 -0.120 0.00 0.00 +0.009 C ATOM 27 C LIG 1 5.487 1.344 0.308 0.00 0.00 +0.005 C ATOM 28 C LIG 1 5.968 0.008 0.909 0.00 0.00 +0.001 C ATOM 29 C LIG 1 4.483 -0.379 1.051 0.00 0.00 +0.005 C ENDBRANCH 24 26 ENDBRANCH 22 24 ENDBRANCH 8 22 BRANCH 2 30 ATOM 30 C LIG 1 -0.945 -0.719 1.307 0.00 0.00 +0.159 C BRANCH 30 31 ATOM 31 C LIG 1 -1.341 0.741 1.359 0.00 0.00 -0.028 A ATOM 32 C LIG 1 -0.847 1.535 2.408 0.00 0.00 +0.006 A ATOM 33 C LIG 1 -1.194 2.884 2.511 0.00 0.00 +0.013 A ATOM 34 C LIG 1 -2.062 3.469 1.580 0.00 0.00 +0.055 A ATOM 35 C LIG 1 -2.568 2.677 0.541 0.00 0.00 +0.013 A ATOM 36 C LIG 1 -2.221 1.326 0.439 0.00 0.00 +0.006 A BRANCH 34 37 ATOM 37 C LIG 1 -2.419 4.933 1.678 0.00 0.00 +0.417 C ATOM 38 F LIG 1 -3.630 5.229 1.128 0.00 0.00 -0.166 F ATOM 39 F LIG 1 -2.473 5.382 2.963 0.00 0.00 -0.166 F ATOM 40 F LIG 1 -1.513 5.726 1.042 0.00 0.00 -0.166 F ENDBRANCH 34 37 ENDBRANCH 30 31 ENDBRANCH 2 30 TORSDOF 9