REMARK Name = BDB049682 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.918 3.531 2.439 0.00 0.00 +0.133 A ATOM 2 C LIG 1 1.588 2.820 1.285 0.00 0.00 +0.116 A ATOM 3 C LIG 1 0.227 2.684 0.998 0.00 0.00 +0.140 A ATOM 4 N LIG 1 -0.715 3.171 1.829 0.00 0.00 -0.220 NA ATOM 5 C LIG 1 -0.293 3.819 2.920 0.00 0.00 +0.225 A ATOM 6 N LIG 1 0.980 4.020 3.266 0.00 0.00 -0.220 NA ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 2.663 2.275 0.419 0.00 0.00 +0.251 C ATOM 8 N LIG 1 2.387 1.117 -0.277 0.00 0.00 -0.310 N ATOM 9 H LIG 1 1.492 0.654 -0.141 0.00 0.00 +0.149 HD ATOM 10 O LIG 1 3.751 2.841 0.361 0.00 0.00 -0.270 OA BRANCH 8 11 ATOM 11 C LIG 1 3.373 0.465 -1.125 0.00 0.00 +0.120 C BRANCH 11 12 ATOM 12 C LIG 1 4.405 -0.340 -0.313 0.00 0.00 +0.103 C BRANCH 12 13 ATOM 13 N LIG 1 5.337 -1.094 -1.166 0.00 0.00 -0.297 NA ATOM 14 C LIG 1 4.737 -2.308 -1.763 0.00 0.00 +0.112 C ATOM 15 C LIG 1 5.169 -3.614 -1.077 0.00 0.00 +0.175 C ATOM 16 O LIG 1 6.588 -3.817 -1.087 0.00 0.00 -0.377 OA ATOM 17 C LIG 1 7.331 -2.590 -1.082 0.00 0.00 +0.175 C ATOM 18 C LIG 1 6.567 -1.437 -0.417 0.00 0.00 +0.112 C ENDBRANCH 12 13 ENDBRANCH 11 12 ENDBRANCH 8 11 ENDBRANCH 2 7 BRANCH 1 19 ATOM 19 N LIG 1 3.244 3.717 2.869 0.00 0.00 -0.342 N ATOM 20 H LIG 1 3.800 4.031 2.067 0.00 0.00 +0.144 HD ATOM 21 H LIG 1 3.649 2.821 3.128 0.00 0.00 +0.144 HD ENDBRANCH 1 19 BRANCH 3 22 ATOM 22 N LIG 1 -0.188 2.031 -0.195 0.00 0.00 -0.299 N ATOM 23 H LIG 1 0.293 2.456 -0.988 0.00 0.00 +0.154 HD BRANCH 22 24 ATOM 24 C LIG 1 -1.472 1.567 -0.554 0.00 0.00 +0.034 A ATOM 25 C LIG 1 -1.772 1.378 -1.910 0.00 0.00 +0.047 A ATOM 26 C LIG 1 -3.008 0.854 -2.309 0.00 0.00 +0.084 A ATOM 27 CL LIG 1 -3.302 0.673 -4.004 0.00 0.00 -0.080 Cl ATOM 28 C LIG 1 -3.972 0.494 -1.360 0.00 0.00 +0.139 A ATOM 29 C LIG 1 -3.659 0.626 -0.008 0.00 0.00 +0.049 A ATOM 30 C LIG 1 -2.420 1.150 0.387 0.00 0.00 +0.027 A BRANCH 28 31 ATOM 31 O LIG 1 -5.149 -0.035 -1.818 0.00 0.00 -0.486 OA BRANCH 31 32 ATOM 32 C LIG 1 -6.326 0.233 -1.048 0.00 0.00 +0.264 C BRANCH 32 33 ATOM 33 C LIG 1 -6.687 -0.905 -0.120 0.00 0.00 -0.010 A ATOM 34 C LIG 1 -6.433 -2.239 -0.471 0.00 0.00 +0.007 A ATOM 35 C LIG 1 -6.795 -3.280 0.386 0.00 0.00 +0.000 A ATOM 36 C LIG 1 -7.426 -3.000 1.596 0.00 0.00 +0.000 A ATOM 37 C LIG 1 -7.699 -1.680 1.950 0.00 0.00 +0.000 A ATOM 38 C LIG 1 -7.337 -0.638 1.095 0.00 0.00 +0.007 A ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 28 31 ENDBRANCH 22 24 ENDBRANCH 3 22 TORSDOF 10