REMARK Name = BDB049681 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.796 1.956 -3.374 0.00 0.00 +0.133 A ATOM 2 C LIG 1 -2.166 0.905 -2.706 0.00 0.00 +0.116 A ATOM 3 C LIG 1 -0.782 1.002 -2.542 0.00 0.00 +0.140 A ATOM 4 N LIG 1 -0.103 2.086 -2.969 0.00 0.00 -0.220 NA ATOM 5 C LIG 1 -0.804 3.047 -3.581 0.00 0.00 +0.225 A ATOM 6 N LIG 1 -2.120 3.034 -3.801 0.00 0.00 -0.220 NA ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 -2.965 -0.250 -2.230 0.00 0.00 +0.251 C ATOM 8 N LIG 1 -2.529 -0.891 -1.090 0.00 0.00 -0.310 N ATOM 9 H LIG 1 -1.726 -0.526 -0.586 0.00 0.00 +0.149 HD ATOM 10 O LIG 1 -3.985 -0.583 -2.827 0.00 0.00 -0.270 OA BRANCH 8 11 ATOM 11 C LIG 1 -3.308 -1.933 -0.447 0.00 0.00 +0.120 C BRANCH 11 12 ATOM 12 C LIG 1 -4.580 -1.435 0.272 0.00 0.00 +0.103 C BRANCH 12 13 ATOM 13 N LIG 1 -4.347 -0.812 1.594 0.00 0.00 -0.301 NA ATOM 14 C LIG 1 -5.596 -0.747 2.377 0.00 0.00 +0.084 C ATOM 15 C LIG 1 -6.599 0.289 1.862 0.00 0.00 +0.015 C ATOM 16 C LIG 1 -5.964 1.672 1.754 0.00 0.00 +0.002 C ATOM 17 C LIG 1 -4.648 1.615 0.985 0.00 0.00 +0.015 C ATOM 18 C LIG 1 -3.732 0.523 1.542 0.00 0.00 +0.084 C ENDBRANCH 12 13 ENDBRANCH 11 12 ENDBRANCH 8 11 ENDBRANCH 2 7 BRANCH 1 19 ATOM 19 N LIG 1 -4.187 2.010 -3.571 0.00 0.00 -0.342 N ATOM 20 H LIG 1 -4.655 2.108 -2.674 0.00 0.00 +0.144 HD ATOM 21 H LIG 1 -4.497 1.100 -3.929 0.00 0.00 +0.144 HD ENDBRANCH 1 19 BRANCH 3 22 ATOM 22 N LIG 1 -0.059 -0.052 -1.921 0.00 0.00 -0.299 N ATOM 23 H LIG 1 -0.301 -0.933 -2.372 0.00 0.00 +0.154 HD BRANCH 22 24 ATOM 24 C LIG 1 1.269 -0.056 -1.440 0.00 0.00 +0.034 A ATOM 25 C LIG 1 1.911 1.092 -0.970 0.00 0.00 +0.047 A ATOM 26 C LIG 1 3.206 1.026 -0.439 0.00 0.00 +0.084 A ATOM 27 CL LIG 1 3.930 2.499 0.111 0.00 0.00 -0.080 Cl ATOM 28 C LIG 1 3.883 -0.198 -0.340 0.00 0.00 +0.139 A ATOM 29 C LIG 1 3.233 -1.353 -0.776 0.00 0.00 +0.049 A ATOM 30 C LIG 1 1.938 -1.281 -1.306 0.00 0.00 +0.027 A BRANCH 28 31 ATOM 31 O LIG 1 5.146 -0.165 0.188 0.00 0.00 -0.486 OA BRANCH 31 32 ATOM 32 C LIG 1 5.825 -1.404 0.386 0.00 0.00 +0.264 C BRANCH 32 33 ATOM 33 C LIG 1 7.163 -1.162 1.046 0.00 0.00 -0.010 A ATOM 34 C LIG 1 8.262 -1.975 0.727 0.00 0.00 +0.007 A ATOM 35 C LIG 1 9.493 -1.787 1.358 0.00 0.00 +0.000 A ATOM 36 C LIG 1 9.638 -0.792 2.323 0.00 0.00 +0.000 A ATOM 37 C LIG 1 8.553 0.013 2.659 0.00 0.00 +0.000 A ATOM 38 C LIG 1 7.321 -0.174 2.029 0.00 0.00 +0.007 A ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 28 31 ENDBRANCH 22 24 ENDBRANCH 3 22 TORSDOF 10