REMARK Name = BDB044328 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.818 -1.916 0.955 0.00 0.00 +0.165 C ENDROOT BRANCH 1 4 ATOM 2 N LIG 1 0.575 -2.127 0.407 0.00 0.00 -0.308 N ATOM 3 H LIG 1 0.633 -2.579 1.324 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 -0.690 -1.947 -0.096 0.00 0.00 +0.234 C ATOM 5 O LIG 1 -0.913 -1.816 -1.302 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 1.763 -2.165 -0.444 0.00 0.00 +0.102 C BRANCH 6 7 ATOM 7 C LIG 1 3.000 -1.703 0.360 0.00 0.00 +0.028 C BRANCH 7 8 ATOM 8 C LIG 1 3.017 -0.186 0.689 0.00 0.00 -0.009 C ATOM 9 C LIG 1 1.930 0.214 1.708 0.00 0.00 +0.003 C ATOM 10 C LIG 1 2.308 1.462 2.497 0.00 0.00 +0.000 C ATOM 11 C LIG 1 3.578 1.244 3.319 0.00 0.00 +0.000 C ATOM 12 C LIG 1 4.556 0.264 2.670 0.00 0.00 +0.000 C ATOM 13 C LIG 1 4.424 0.256 1.152 0.00 0.00 +0.003 C ENDBRANCH 7 8 ENDBRANCH 6 7 BRANCH 6 14 ATOM 14 C LIG 1 1.930 -3.592 -1.057 0.00 0.00 +0.143 C BRANCH 14 15 ATOM 15 O LIG 1 0.804 -3.967 -1.865 0.00 0.00 -0.389 OA ATOM 16 H LIG 1 0.333 -3.144 -2.114 0.00 0.00 +0.210 HD ENDBRANCH 14 15 BRANCH 14 17 ATOM 17 C LIG 1 3.205 -3.840 -1.872 0.00 0.00 +0.129 C BRANCH 17 20 ATOM 18 N LIG 1 4.846 -2.716 -3.248 0.00 0.00 -0.315 N ATOM 19 H LIG 1 5.498 -3.369 -2.834 0.00 0.00 +0.149 HD ATOM 20 C LIG 1 3.518 -2.746 -2.875 0.00 0.00 +0.216 C ATOM 21 O LIG 1 2.686 -1.958 -3.310 0.00 0.00 -0.276 OA BRANCH 18 22 ATOM 22 C LIG 1 5.366 -1.661 -4.098 0.00 0.00 +0.104 C BRANCH 22 23 ATOM 23 C LIG 1 5.593 -0.372 -3.305 0.00 0.00 +0.022 C BRANCH 23 25 ATOM 24 C LIG 1 6.554 1.947 -3.222 0.00 0.00 +0.007 C ATOM 25 C LIG 1 6.266 0.744 -4.123 0.00 0.00 -0.016 C ATOM 26 C LIG 1 5.414 1.188 -5.314 0.00 0.00 +0.007 C ENDBRANCH 23 25 ENDBRANCH 22 23 ENDBRANCH 18 22 ENDBRANCH 17 20 ENDBRANCH 14 17 ENDBRANCH 6 14 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 27 ATOM 27 N LIG 1 -2.996 -1.377 0.263 0.00 0.00 -0.302 N ATOM 28 H LIG 1 -3.170 -1.783 -0.651 0.00 0.00 +0.150 HD ATOM 29 C LIG 1 -3.363 -0.055 0.436 0.00 0.00 +0.234 C ATOM 30 O LIG 1 -2.894 0.655 1.326 0.00 0.00 -0.274 OA BRANCH 29 31 ATOM 31 C LIG 1 -4.408 0.461 -0.577 0.00 0.00 +0.166 C BRANCH 31 32 ATOM 32 N LIG 1 -5.064 1.639 -0.025 0.00 0.00 -0.269 N ATOM 33 H LIG 1 -4.473 2.442 0.160 0.00 0.00 +0.153 HD ATOM 34 C LIG 1 -6.072 1.512 0.882 0.00 0.00 +0.401 C ATOM 35 O LIG 1 -6.695 0.485 1.098 0.00 0.00 -0.226 OA BRANCH 34 36 ATOM 36 O LIG 1 -6.240 2.699 1.505 0.00 0.00 -0.445 OA BRANCH 36 37 ATOM 37 C LIG 1 -7.188 2.840 2.592 0.00 0.00 +0.107 C ATOM 38 C LIG 1 -6.793 1.958 3.783 0.00 0.00 +0.055 C ATOM 39 C LIG 1 -7.079 4.312 3.019 0.00 0.00 +0.055 C ATOM 40 C LIG 1 -8.624 2.570 2.130 0.00 0.00 +0.055 C ENDBRANCH 36 37 ENDBRANCH 34 36 ENDBRANCH 31 32 BRANCH 31 41 ATOM 41 C LIG 1 -3.780 0.732 -1.957 0.00 0.00 +0.067 C BRANCH 41 42 ATOM 42 C LIG 1 -2.836 1.913 -2.019 0.00 0.00 -0.045 A ATOM 43 C LIG 1 -3.323 3.198 -2.302 0.00 0.00 +0.004 A ATOM 44 C LIG 1 -2.460 4.294 -2.332 0.00 0.00 +0.000 A ATOM 45 C LIG 1 -1.100 4.118 -2.084 0.00 0.00 +0.000 A ATOM 46 C LIG 1 -0.603 2.845 -1.811 0.00 0.00 +0.000 A ATOM 47 C LIG 1 -1.465 1.748 -1.781 0.00 0.00 +0.004 A ENDBRANCH 41 42 ENDBRANCH 31 41 ENDBRANCH 29 31 ENDBRANCH 1 27 BRANCH 1 48 ATOM 48 C LIG 1 -2.086 -3.317 1.512 0.00 0.00 +0.088 C BRANCH 48 49 ATOM 49 C LIG 1 -1.268 -3.607 2.728 0.00 0.00 +0.061 A ATOM 50 N LIG 1 0.110 -3.616 2.674 0.00 0.00 -0.241 NA ATOM 51 C LIG 1 0.507 -3.880 3.899 0.00 0.00 +0.196 A ATOM 52 N LIG 1 -0.552 -4.030 4.747 0.00 0.00 -0.351 N ATOM 53 H LIG 1 -0.496 -4.223 5.738 0.00 0.00 +0.166 HD ATOM 54 C LIG 1 -1.693 -3.867 4.013 0.00 0.00 +0.107 A ENDBRANCH 48 49 ENDBRANCH 1 48 TORSDOF 20