REMARK Name = BDB020261 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.133 -0.297 0.326 0.00 0.00 +0.179 C ATOM 2 N LIG 1 0.325 -1.294 -0.414 0.00 0.00 -0.286 N ATOM 3 C LIG 1 -1.051 -1.160 -0.649 0.00 0.00 +0.233 C ATOM 4 O LIG 1 -1.612 -1.882 -1.479 0.00 0.00 -0.274 OA ATOM 5 C LIG 1 1.067 -2.146 -1.355 0.00 0.00 +0.127 C ATOM 6 C LIG 1 2.355 -2.730 -0.768 0.00 0.00 +0.130 C ATOM 7 N LIG 1 3.158 -1.721 -0.078 0.00 0.00 -0.263 N ATOM 8 C LIG 1 4.537 -1.826 0.049 0.00 0.00 +0.408 C ATOM 9 O LIG 1 5.190 -1.121 0.812 0.00 0.00 -0.226 OA ATOM 10 C LIG 1 2.435 -0.899 0.887 0.00 0.00 +0.143 C ENDROOT BRANCH 1 12 ATOM 11 O LIG 1 1.331 0.980 -1.757 0.00 0.00 -0.274 OA ATOM 12 C LIG 1 1.451 0.950 -0.535 0.00 0.00 +0.235 C ATOM 13 N LIG 1 1.845 2.058 0.187 0.00 0.00 -0.309 N ATOM 14 H LIG 1 2.147 1.959 1.148 0.00 0.00 +0.149 HD BRANCH 13 15 ATOM 15 C LIG 1 2.244 3.271 -0.492 0.00 0.00 +0.146 C BRANCH 15 16 ATOM 16 C LIG 1 2.173 4.392 0.492 0.00 0.00 +0.007 A ATOM 17 S LIG 1 3.519 4.756 1.488 0.00 0.00 -0.100 S ATOM 18 C LIG 1 2.686 6.037 2.255 0.00 0.00 +0.045 A ATOM 19 C LIG 1 1.407 6.187 1.768 0.00 0.00 +0.008 A ATOM 20 C LIG 1 1.110 5.237 0.749 0.00 0.00 +0.013 A ENDBRANCH 15 16 ENDBRANCH 13 15 ENDBRANCH 1 12 BRANCH 3 21 ATOM 21 C LIG 1 -1.846 -0.112 0.193 0.00 0.00 +0.141 C BRANCH 21 22 ATOM 22 N LIG 1 -3.059 0.383 -0.487 0.00 0.00 -0.303 NA ATOM 23 H LIG 1 -3.565 1.010 0.131 0.00 0.00 +0.123 HD BRANCH 22 24 ATOM 24 C LIG 1 -2.816 1.056 -1.776 0.00 0.00 +0.054 C ATOM 25 C LIG 1 -2.188 2.450 -1.620 0.00 0.00 +0.019 C ATOM 26 C LIG 1 -3.076 3.435 -0.855 0.00 0.00 +0.002 C ATOM 27 C LIG 1 -4.572 3.235 -1.108 0.00 0.00 +0.000 C ATOM 28 C LIG 1 -4.843 2.534 -2.430 0.00 0.00 +0.002 C ATOM 29 C LIG 1 -4.160 1.167 -2.531 0.00 0.00 +0.019 C ENDBRANCH 22 24 ENDBRANCH 21 22 BRANCH 21 30 ATOM 30 C LIG 1 -2.144 -0.663 1.611 0.00 0.00 +0.031 C BRANCH 30 31 ATOM 31 C LIG 1 -3.347 -1.607 1.849 0.00 0.00 -0.007 C ATOM 32 C LIG 1 -4.672 -0.855 2.103 0.00 0.00 +0.019 C ATOM 33 C LIG 1 -5.895 -1.617 1.585 0.00 0.00 +0.081 C ATOM 34 N LIG 1 -5.804 -3.039 1.904 0.00 0.00 -0.316 NA ATOM 35 H LIG 1 -5.680 -3.141 2.911 0.00 0.00 +0.122 HD ATOM 36 C LIG 1 -4.667 -3.671 1.221 0.00 0.00 +0.081 C ATOM 37 C LIG 1 -3.541 -2.712 0.809 0.00 0.00 +0.019 C ENDBRANCH 30 31 ENDBRANCH 21 30 ENDBRANCH 3 21 BRANCH 8 38 ATOM 38 O LIG 1 5.075 -2.799 -0.785 0.00 0.00 -0.410 OA BRANCH 38 39 ATOM 39 C LIG 1 6.447 -2.985 -0.600 0.00 0.00 +0.151 A ATOM 40 C LIG 1 6.926 -3.878 0.362 0.00 0.00 +0.083 A ATOM 41 CL LIG 1 5.854 -4.767 1.381 0.00 0.00 -0.080 Cl ATOM 42 C LIG 1 8.301 -4.070 0.494 0.00 0.00 +0.024 A ATOM 43 C LIG 1 9.185 -3.380 -0.341 0.00 0.00 +0.002 A ATOM 44 C LIG 1 8.697 -2.502 -1.312 0.00 0.00 +0.004 A ATOM 45 C LIG 1 7.323 -2.306 -1.449 0.00 0.00 +0.048 A ENDBRANCH 38 39 ENDBRANCH 8 38 TORSDOF 10