REMARK Name = BDB011204 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.328 1.075 0.451 0.00 0.00 +0.055 A ATOM 2 N LIG 1 1.359 0.473 -0.369 0.00 0.00 -0.339 N ATOM 3 C LIG 1 0.210 0.387 0.364 0.00 0.00 +0.057 A ATOM 4 C LIG 1 -1.196 -0.094 0.189 0.00 0.00 +0.160 C ATOM 5 N LIG 1 -1.749 0.314 1.520 0.00 0.00 -0.252 N ATOM 6 C LIG 1 -0.799 0.931 2.361 0.00 0.00 +0.254 C ATOM 7 O LIG 1 -0.932 1.439 3.461 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 0.416 0.946 1.595 0.00 0.00 +0.061 A ATOM 9 C LIG 1 1.741 1.360 1.681 0.00 0.00 +0.041 A ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -3.105 0.105 1.890 0.00 0.00 +0.074 A ATOM 11 C LIG 1 -3.467 -0.221 3.208 0.00 0.00 +0.163 A ATOM 12 F LIG 1 -2.521 -0.454 4.131 0.00 0.00 -0.202 F ATOM 13 C LIG 1 -4.806 -0.416 3.555 0.00 0.00 +0.078 A ATOM 14 CL LIG 1 -5.243 -0.839 5.168 0.00 0.00 -0.081 Cl ATOM 15 C LIG 1 -5.806 -0.293 2.594 0.00 0.00 +0.023 A ATOM 16 C LIG 1 -5.463 0.015 1.280 0.00 0.00 +0.003 A ATOM 17 C LIG 1 -4.122 0.208 0.931 0.00 0.00 +0.026 A ENDBRANCH 5 10 BRANCH 4 18 ATOM 18 C LIG 1 -1.323 -1.602 -0.025 0.00 0.00 -0.018 A ATOM 19 C LIG 1 -2.081 -2.180 -1.072 0.00 0.00 -0.044 A ATOM 20 C LIG 1 -2.882 -1.401 -2.080 0.00 0.00 +0.044 C ATOM 21 C LIG 1 -2.163 -3.586 -1.168 0.00 0.00 +0.023 A ATOM 22 C LIG 1 -1.503 -4.412 -0.261 0.00 0.00 +0.041 A ATOM 23 CL LIG 1 -1.621 -6.121 -0.416 0.00 0.00 -0.084 Cl ATOM 24 C LIG 1 -0.760 -3.860 0.769 0.00 0.00 +0.020 A ATOM 25 C LIG 1 -0.676 -2.472 0.887 0.00 0.00 +0.007 A ENDBRANCH 4 18 BRANCH 1 27 ATOM 26 C LIG 1 4.051 2.378 -0.840 0.00 0.00 +0.132 A ATOM 27 C LIG 1 3.708 1.356 0.053 0.00 0.00 +0.058 A ATOM 28 C LIG 1 4.759 0.613 0.581 0.00 0.00 +0.124 A ATOM 29 N LIG 1 6.064 0.798 0.264 0.00 0.00 -0.262 NA ATOM 30 C LIG 1 6.341 1.777 -0.625 0.00 0.00 +0.114 A ATOM 31 C LIG 1 5.379 2.583 -1.204 0.00 0.00 +0.066 A BRANCH 26 33 ATOM 32 C LIG 1 2.872 4.341 -0.687 0.00 0.00 +0.277 C ATOM 33 O LIG 1 3.085 3.146 -1.441 0.00 0.00 -0.494 OA ENDBRANCH 26 33 ENDBRANCH 1 27 BRANCH 2 34 ATOM 34 C LIG 1 1.591 0.044 -1.750 0.00 0.00 +0.081 C ATOM 35 C LIG 1 0.579 0.621 -2.735 0.00 0.00 +0.030 C ATOM 36 C LIG 1 1.728 -1.471 -1.879 0.00 0.00 +0.030 C ENDBRANCH 2 34 TORSDOF 5