REMARK Name = BDB010862 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.710 -1.802 0.533 0.00 0.00 +0.156 A ATOM 2 N LIG 1 -0.524 -1.077 0.635 0.00 0.00 -0.320 N ATOM 3 C LIG 1 0.338 -1.531 -0.348 0.00 0.00 +0.128 A ATOM 4 C LIG 1 -0.411 -2.470 -1.040 0.00 0.00 +0.184 A ATOM 5 N LIG 1 0.034 -3.185 -2.082 0.00 0.00 -0.203 NA ATOM 6 C LIG 1 1.306 -2.924 -2.367 0.00 0.00 +0.203 A ATOM 7 N LIG 1 2.130 -2.043 -1.753 0.00 0.00 -0.208 NA ATOM 8 C LIG 1 1.663 -1.302 -0.725 0.00 0.00 +0.149 A ATOM 9 N LIG 1 -1.655 -2.608 -0.513 0.00 0.00 -0.209 NA ENDROOT BRANCH 6 10 ATOM 10 C LIG 1 1.921 -3.675 -3.485 0.00 0.00 +0.220 A ATOM 11 N LIG 1 3.217 -3.466 -3.772 0.00 0.00 -0.269 N ATOM 12 H LIG 1 3.849 -2.843 -3.299 0.00 0.00 +0.174 HD ATOM 13 C LIG 1 3.520 -4.258 -4.807 0.00 0.00 +0.440 A ATOM 14 O LIG 1 4.612 -4.343 -5.346 0.00 0.00 -0.221 OA ATOM 15 O LIG 1 2.395 -4.959 -5.162 0.00 0.00 -0.295 OA ATOM 16 N LIG 1 1.360 -4.544 -4.261 0.00 0.00 -0.051 NA ENDBRANCH 6 10 BRANCH 1 17 ATOM 17 C LIG 1 -2.877 -1.735 1.515 0.00 0.00 +0.208 C ATOM 18 F LIG 1 -2.868 -0.539 2.188 0.00 0.00 -0.227 F ATOM 19 C LIG 1 -2.684 -2.817 2.584 0.00 0.00 +0.063 C BRANCH 17 25 ATOM 20 C LIG 1 -7.196 -3.952 0.350 0.00 0.00 +0.073 C ATOM 21 C LIG 1 -6.135 -2.910 0.347 0.00 0.00 +0.076 A ATOM 22 S LIG 1 -6.309 -1.506 -0.617 0.00 0.00 -0.077 S ATOM 23 C LIG 1 -4.785 -0.942 -0.072 0.00 0.00 +0.013 A ATOM 24 C LIG 1 -4.253 0.363 -0.550 0.00 0.00 +0.053 C ATOM 25 C LIG 1 -4.221 -1.860 0.807 0.00 0.00 +0.096 A ATOM 26 N LIG 1 -5.031 -2.972 1.057 0.00 0.00 -0.245 NA ENDBRANCH 17 25 ENDBRANCH 1 17 BRANCH 8 27 ATOM 27 N LIG 1 2.501 -0.389 -0.093 0.00 0.00 -0.324 N ATOM 28 H LIG 1 2.019 0.484 0.074 0.00 0.00 +0.148 HD BRANCH 27 29 ATOM 29 C LIG 1 3.858 -0.208 -0.624 0.00 0.00 +0.072 C ATOM 30 C LIG 1 4.771 -1.307 -0.072 0.00 0.00 +0.028 C BRANCH 29 31 ATOM 31 C LIG 1 4.407 1.155 -0.181 0.00 0.00 +0.009 C ATOM 32 C LIG 1 5.753 1.607 -0.818 0.00 0.00 +0.005 C ATOM 33 C LIG 1 5.191 3.041 -0.823 0.00 0.00 +0.001 C ATOM 34 C LIG 1 3.784 2.412 -0.853 0.00 0.00 +0.005 C ENDBRANCH 29 31 ENDBRANCH 27 29 ENDBRANCH 8 27 BRANCH 2 35 ATOM 35 C LIG 1 -0.225 -0.095 1.668 0.00 0.00 +0.127 C BRANCH 35 36 ATOM 36 C LIG 1 -0.832 1.299 1.403 0.00 0.00 +0.009 C ATOM 37 C LIG 1 -0.120 2.059 0.276 0.00 0.00 +0.005 C ATOM 38 C LIG 1 -0.741 3.437 0.048 0.00 0.00 +0.003 C ATOM 39 C LIG 1 -0.737 4.274 1.333 0.00 0.00 -0.014 C ATOM 40 C LIG 1 -1.408 5.626 1.098 0.00 0.00 +0.007 C ATOM 41 C LIG 1 -1.424 3.519 2.477 0.00 0.00 +0.003 C ATOM 42 C LIG 1 -0.814 2.135 2.692 0.00 0.00 +0.005 C ENDBRANCH 35 36 ENDBRANCH 2 35 TORSDOF 8