REMARK Name = BDB010101 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.499 -1.880 -0.171 0.00 0.00 +0.144 A ATOM 2 N LIG 1 0.690 -0.769 0.019 0.00 0.00 -0.315 N ATOM 3 C LIG 1 -0.565 -1.074 -0.462 0.00 0.00 +0.129 A ATOM 4 C LIG 1 -0.429 -2.345 -0.982 0.00 0.00 +0.184 A ATOM 5 N LIG 1 -1.410 -3.018 -1.603 0.00 0.00 -0.200 NA ATOM 6 C LIG 1 -2.544 -2.293 -1.673 0.00 0.00 +0.242 A ATOM 7 N LIG 1 -2.775 -1.055 -1.190 0.00 0.00 -0.205 NA ATOM 8 C LIG 1 -1.786 -0.413 -0.537 0.00 0.00 +0.151 A ATOM 9 N LIG 1 0.822 -2.841 -0.776 0.00 0.00 -0.208 NA ENDROOT BRANCH 1 13 ATOM 10 C LIG 1 4.893 -4.337 2.535 0.00 0.00 +0.044 C ATOM 11 C LIG 1 4.542 -3.208 1.612 0.00 0.00 -0.050 A ATOM 12 C LIG 1 3.226 -3.048 1.157 0.00 0.00 +0.015 A ATOM 13 C LIG 1 2.889 -2.016 0.270 0.00 0.00 +0.018 A ATOM 14 C LIG 1 3.897 -1.165 -0.197 0.00 0.00 +0.011 A ATOM 15 C LIG 1 5.213 -1.326 0.240 0.00 0.00 +0.001 A ATOM 16 C LIG 1 5.534 -2.342 1.140 0.00 0.00 +0.003 A ENDBRANCH 1 13 BRANCH 6 17 ATOM 17 C LIG 1 -3.679 -2.987 -2.377 0.00 0.00 +0.375 C ATOM 18 O LIG 1 -4.797 -2.533 -2.556 0.00 0.00 -0.242 OA BRANCH 17 19 ATOM 19 O LIG 1 -3.302 -4.225 -2.807 0.00 0.00 -0.475 OA ATOM 20 H LIG 1 -2.362 -4.396 -2.561 0.00 0.00 +0.296 HD ENDBRANCH 17 19 ENDBRANCH 6 17 BRANCH 8 21 ATOM 21 N LIG 1 -1.990 0.854 0.015 0.00 0.00 -0.316 N ATOM 22 C LIG 1 -2.633 1.768 -0.928 0.00 0.00 +0.130 C BRANCH 21 23 ATOM 23 C LIG 1 -2.568 0.797 1.373 0.00 0.00 +0.109 C BRANCH 23 24 ATOM 24 C LIG 1 -4.074 0.456 1.444 0.00 0.00 +0.000 C ATOM 25 C LIG 1 -4.345 -0.489 2.618 0.00 0.00 +0.009 C ATOM 26 C LIG 1 -4.927 1.718 1.607 0.00 0.00 +0.009 C ENDBRANCH 23 24 ENDBRANCH 21 23 ENDBRANCH 8 21 BRANCH 2 27 ATOM 27 C LIG 1 1.075 0.481 0.662 0.00 0.00 +0.159 C BRANCH 27 28 ATOM 28 C LIG 1 1.200 1.660 -0.282 0.00 0.00 -0.028 A ATOM 29 C LIG 1 1.502 1.531 -1.646 0.00 0.00 +0.006 A ATOM 30 C LIG 1 1.626 2.659 -2.462 0.00 0.00 +0.013 A ATOM 31 C LIG 1 1.470 3.947 -1.932 0.00 0.00 +0.055 A ATOM 32 C LIG 1 1.174 4.082 -0.569 0.00 0.00 +0.013 A ATOM 33 C LIG 1 1.050 2.953 0.245 0.00 0.00 +0.006 A BRANCH 31 34 ATOM 34 C LIG 1 1.577 5.163 -2.818 0.00 0.00 +0.417 C ATOM 35 F LIG 1 2.051 6.260 -2.163 0.00 0.00 -0.166 F ATOM 36 F LIG 1 2.408 4.980 -3.882 0.00 0.00 -0.166 F ATOM 37 F LIG 1 0.374 5.530 -3.341 0.00 0.00 -0.166 F ENDBRANCH 31 34 ENDBRANCH 27 28 ENDBRANCH 2 27 TORSDOF 9