REMARK Name = BDB011317 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.722 -1.192 0.013 0.00 0.00 +0.075 A ATOM 2 N LIG 1 0.892 -0.441 -0.829 0.00 0.00 -0.337 N ATOM 3 C LIG 1 -0.391 -0.650 -0.411 0.00 0.00 +0.058 A ATOM 4 C LIG 1 -1.745 -0.164 -0.783 0.00 0.00 +0.159 C ATOM 5 N LIG 1 -2.575 -0.970 0.177 0.00 0.00 -0.253 N ATOM 6 C LIG 1 -1.761 -1.757 1.046 0.00 0.00 +0.255 C ATOM 7 O LIG 1 -2.075 -2.509 1.951 0.00 0.00 -0.269 OA ATOM 8 C LIG 1 -0.409 -1.525 0.628 0.00 0.00 +0.078 A ATOM 9 C LIG 1 0.904 -1.877 0.924 0.00 0.00 +0.090 A ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -3.975 -0.965 0.186 0.00 0.00 +0.055 A ATOM 11 C LIG 1 -4.712 -1.552 1.151 0.00 0.00 +0.112 A ATOM 12 N LIG 1 -6.101 -1.530 1.164 0.00 0.00 -0.315 N ATOM 13 C LIG 1 -6.787 -2.185 2.269 0.00 0.00 +0.152 C ATOM 14 C LIG 1 -6.854 -0.886 0.181 0.00 0.00 +0.270 A ATOM 15 O LIG 1 -8.081 -0.833 0.181 0.00 0.00 -0.266 OA ATOM 16 C LIG 1 -6.048 -0.253 -0.908 0.00 0.00 +0.107 A ATOM 17 CL LIG 1 -6.882 0.528 -2.198 0.00 0.00 -0.078 Cl ATOM 18 C LIG 1 -4.708 -0.308 -0.886 0.00 0.00 +0.050 A ENDBRANCH 5 10 BRANCH 4 19 ATOM 19 C LIG 1 -1.890 1.339 -0.598 0.00 0.00 -0.021 A ATOM 20 C LIG 1 -2.082 2.168 -1.718 0.00 0.00 +0.007 A ATOM 21 C LIG 1 -2.201 3.552 -1.571 0.00 0.00 +0.020 A ATOM 22 C LIG 1 -2.127 4.124 -0.303 0.00 0.00 +0.041 A ATOM 23 CL LIG 1 -2.267 5.828 -0.125 0.00 0.00 -0.084 Cl ATOM 24 C LIG 1 -1.935 3.323 0.819 0.00 0.00 +0.020 A ATOM 25 C LIG 1 -1.816 1.938 0.673 0.00 0.00 +0.007 A ENDBRANCH 4 19 BRANCH 1 29 ATOM 26 C LIG 1 5.890 -1.320 -0.131 0.00 0.00 +0.321 A ATOM 27 N LIG 1 5.342 -0.342 0.604 0.00 0.00 -0.159 NA ATOM 28 C LIG 1 3.995 -0.321 0.644 0.00 0.00 +0.230 A ATOM 29 C LIG 1 3.184 -1.212 -0.042 0.00 0.00 +0.080 A ATOM 30 C LIG 1 3.869 -2.182 -0.744 0.00 0.00 +0.131 A ATOM 31 N LIG 1 5.212 -2.249 -0.820 0.00 0.00 -0.202 NA BRANCH 26 33 ATOM 32 C LIG 1 7.950 -0.498 0.597 0.00 0.00 +0.280 C ATOM 33 O LIG 1 7.260 -1.413 -0.241 0.00 0.00 -0.466 OA ENDBRANCH 26 33 BRANCH 28 34 ATOM 34 O LIG 1 3.364 0.655 1.398 0.00 0.00 -0.479 OA ATOM 35 C LIG 1 4.262 1.462 2.152 0.00 0.00 +0.279 C ENDBRANCH 28 34 ENDBRANCH 1 29 BRANCH 2 36 ATOM 36 C LIG 1 1.257 0.427 -1.951 0.00 0.00 +0.082 C ATOM 37 C LIG 1 2.095 -0.262 -3.027 0.00 0.00 +0.030 C ATOM 38 C LIG 1 1.878 1.747 -1.500 0.00 0.00 +0.030 C ENDBRANCH 2 36 BRANCH 9 39 ATOM 39 C LIG 1 1.345 -2.753 1.965 0.00 0.00 +0.102 C ATOM 40 N LIG 1 1.732 -3.464 2.796 0.00 0.00 -0.191 NA ENDBRANCH 9 39 TORSDOF 7