REMARK Name = BDB060454 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.477 0.541 -3.475 0.00 0.00 +0.132 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -1.482 -0.281 -2.706 0.00 0.00 +0.308 C ATOM 3 O LIG 1 -1.659 -1.482 -2.846 0.00 0.00 -0.251 OA BRANCH 2 4 ATOM 4 O LIG 1 -2.197 0.518 -1.864 0.00 0.00 -0.462 OA BRANCH 4 5 ATOM 5 C LIG 1 -3.173 -0.185 -1.085 0.00 0.00 +0.266 C BRANCH 5 6 ATOM 6 C LIG 1 -3.819 0.781 -0.088 0.00 0.00 +0.189 C ATOM 7 C LIG 1 -4.575 1.924 -0.765 0.00 0.00 +0.179 C ATOM 8 C LIG 1 -5.972 1.347 -0.912 0.00 0.00 +0.195 C ATOM 9 C LIG 1 -6.104 0.564 0.397 0.00 0.00 +0.253 C ATOM 10 O LIG 1 -4.782 0.055 0.707 0.00 0.00 -0.345 OA BRANCH 9 11 ATOM 11 N LIG 1 -7.029 -0.547 0.309 0.00 0.00 -0.286 N ATOM 12 C LIG 1 -8.357 -0.497 0.634 0.00 0.00 +0.167 A ATOM 13 C LIG 1 -8.841 -1.763 0.349 0.00 0.00 +0.147 A ATOM 14 C LIG 1 -10.209 -1.984 0.588 0.00 0.00 +0.147 A ATOM 15 N LIG 1 -10.949 -0.970 1.090 0.00 0.00 -0.219 NA ATOM 16 C LIG 1 -10.342 0.216 1.314 0.00 0.00 +0.225 A ATOM 17 N LIG 1 -7.832 -2.582 -0.116 0.00 0.00 -0.231 NA ATOM 18 N LIG 1 -9.049 0.546 1.121 0.00 0.00 -0.216 NA ATOM 19 C LIG 1 -6.758 -1.819 -0.118 0.00 0.00 +0.203 A BRANCH 14 20 ATOM 20 N LIG 1 -10.835 -3.201 0.352 0.00 0.00 -0.341 N ATOM 21 H LIG 1 -10.190 -3.982 0.317 0.00 0.00 +0.144 HD ATOM 22 H LIG 1 -11.676 -3.308 0.904 0.00 0.00 +0.144 HD ENDBRANCH 14 20 ENDBRANCH 9 11 BRANCH 8 23 ATOM 23 O LIG 1 -6.935 2.380 -1.082 0.00 0.00 -0.385 OA ATOM 24 H LIG 1 -6.662 3.103 -0.480 0.00 0.00 +0.210 HD ENDBRANCH 8 23 BRANCH 7 25 ATOM 25 O LIG 1 -4.667 3.062 0.112 0.00 0.00 -0.386 OA ATOM 26 H LIG 1 -3.770 3.433 0.208 0.00 0.00 +0.210 HD ENDBRANCH 7 25 ENDBRANCH 5 6 ENDBRANCH 4 5 ENDBRANCH 2 4 ENDBRANCH 1 2 BRANCH 1 27 ATOM 27 C LIG 1 0.795 -0.250 -3.751 0.00 0.00 +0.132 C BRANCH 27 28 ATOM 28 C LIG 1 1.787 -0.148 -2.618 0.00 0.00 +0.308 C ATOM 29 O LIG 1 2.982 0.061 -2.780 0.00 0.00 -0.251 OA BRANCH 28 30 ATOM 30 O LIG 1 1.184 -0.356 -1.417 0.00 0.00 -0.464 OA BRANCH 30 31 ATOM 31 C LIG 1 2.075 -0.339 -0.287 0.00 0.00 +0.241 C BRANCH 31 32 ATOM 32 C LIG 1 1.270 -0.447 1.031 0.00 0.00 +0.034 C ATOM 33 C LIG 1 0.311 0.755 1.153 0.00 0.00 +0.017 C ATOM 34 C LIG 1 0.410 -1.731 0.995 0.00 0.00 +0.017 C BRANCH 32 35 ATOM 35 C LIG 1 2.216 -0.509 2.263 0.00 0.00 +0.209 C BRANCH 35 38 ATOM 36 N LIG 1 4.325 0.618 1.769 0.00 0.00 -0.313 N ATOM 37 H LIG 1 4.618 -0.341 1.576 0.00 0.00 +0.149 HD ATOM 38 C LIG 1 3.111 0.740 2.410 0.00 0.00 +0.242 C ATOM 39 O LIG 1 2.749 1.748 3.007 0.00 0.00 -0.273 OA BRANCH 36 40 ATOM 40 C LIG 1 5.376 1.604 1.920 0.00 0.00 +0.113 C BRANCH 40 41 ATOM 41 C LIG 1 6.354 1.584 0.752 0.00 0.00 +0.114 C BRANCH 41 44 ATOM 42 N LIG 1 8.084 0.289 -0.322 0.00 0.00 -0.315 N ATOM 43 H LIG 1 8.184 1.103 -0.914 0.00 0.00 +0.149 HD ATOM 44 C LIG 1 7.162 0.304 0.701 0.00 0.00 +0.215 C ATOM 45 O LIG 1 6.999 -0.629 1.481 0.00 0.00 -0.276 OA BRANCH 42 46 ATOM 46 C LIG 1 8.975 -0.833 -0.539 0.00 0.00 +0.104 C BRANCH 46 48 ATOM 47 C LIG 1 11.111 0.404 0.048 0.00 0.00 +0.005 C ATOM 48 C LIG 1 10.210 -0.782 0.359 0.00 0.00 +0.015 C ENDBRANCH 46 48 ENDBRANCH 42 46 ENDBRANCH 41 44 ENDBRANCH 40 41 ENDBRANCH 36 40 ENDBRANCH 35 38 BRANCH 35 49 ATOM 49 O LIG 1 3.039 -1.681 2.182 0.00 0.00 -0.382 OA ATOM 50 H LIG 1 3.473 -1.783 3.050 0.00 0.00 +0.210 HD ENDBRANCH 35 49 ENDBRANCH 32 35 ENDBRANCH 31 32 ENDBRANCH 30 31 ENDBRANCH 28 30 ENDBRANCH 27 28 ENDBRANCH 1 27 TORSDOF 21