REMARK Name = BDB011199 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.282 0.605 0.740 0.00 0.00 +0.054 A ATOM 2 N LIG 1 1.341 -0.408 0.494 0.00 0.00 -0.339 N ATOM 3 C LIG 1 0.110 0.114 0.775 0.00 0.00 +0.057 A ATOM 4 C LIG 1 -1.310 -0.336 0.787 0.00 0.00 +0.160 C ATOM 5 N LIG 1 -1.956 0.895 1.344 0.00 0.00 -0.252 N ATOM 6 C LIG 1 -1.027 1.928 1.611 0.00 0.00 +0.254 C ATOM 7 O LIG 1 -1.202 3.042 2.075 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 0.253 1.387 1.248 0.00 0.00 +0.061 A ATOM 9 C LIG 1 1.603 1.720 1.230 0.00 0.00 +0.041 A ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -3.354 0.985 1.625 0.00 0.00 +0.074 A ATOM 11 C LIG 1 -4.148 -0.150 1.855 0.00 0.00 +0.163 A ATOM 12 F LIG 1 -3.587 -1.368 1.924 0.00 0.00 -0.202 F ATOM 13 C LIG 1 -5.522 -0.041 2.094 0.00 0.00 +0.078 A ATOM 14 CL LIG 1 -6.473 -1.451 2.375 0.00 0.00 -0.081 Cl ATOM 15 C LIG 1 -6.135 1.207 2.120 0.00 0.00 +0.023 A ATOM 16 C LIG 1 -5.366 2.348 1.915 0.00 0.00 +0.003 A ATOM 17 C LIG 1 -3.991 2.236 1.673 0.00 0.00 +0.026 A ENDBRANCH 5 10 BRANCH 4 18 ATOM 18 C LIG 1 -1.874 -0.762 -0.569 0.00 0.00 -0.018 A ATOM 19 C LIG 1 -1.894 0.037 -1.740 0.00 0.00 -0.044 A ATOM 20 C LIG 1 -1.331 1.431 -1.810 0.00 0.00 +0.044 C ATOM 21 C LIG 1 -2.453 -0.488 -2.925 0.00 0.00 +0.023 A ATOM 22 C LIG 1 -2.993 -1.770 -2.962 0.00 0.00 +0.041 A ATOM 23 CL LIG 1 -3.668 -2.376 -4.423 0.00 0.00 -0.084 Cl ATOM 24 C LIG 1 -2.985 -2.561 -1.824 0.00 0.00 +0.020 A ATOM 25 C LIG 1 -2.430 -2.062 -0.645 0.00 0.00 +0.007 A ENDBRANCH 4 18 BRANCH 1 27 ATOM 26 C LIG 1 4.324 0.424 -0.718 0.00 0.00 +0.129 A ATOM 27 C LIG 1 3.730 0.468 0.554 0.00 0.00 +0.040 A ATOM 28 C LIG 1 4.556 0.395 1.684 0.00 0.00 +0.013 A ATOM 29 C LIG 1 5.939 0.250 1.546 0.00 0.00 +0.001 A ATOM 30 C LIG 1 6.512 0.175 0.277 0.00 0.00 +0.004 A ATOM 31 C LIG 1 5.704 0.256 -0.856 0.00 0.00 +0.046 A BRANCH 26 33 ATOM 32 C LIG 1 3.429 1.829 -2.295 0.00 0.00 +0.277 C ATOM 33 O LIG 1 3.567 0.476 -1.860 0.00 0.00 -0.494 OA ENDBRANCH 26 33 ENDBRANCH 1 27 BRANCH 2 34 ATOM 34 C LIG 1 1.676 -1.778 0.102 0.00 0.00 +0.081 C ATOM 35 C LIG 1 1.332 -2.086 -1.353 0.00 0.00 +0.030 C ATOM 36 C LIG 1 1.101 -2.828 1.056 0.00 0.00 +0.030 C ENDBRANCH 2 34 TORSDOF 5