REMARK Name = BDB045498 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.143 -0.818 3.035 0.00 0.00 +0.100 A ATOM 2 C LIG 1 -0.245 -0.466 3.043 0.00 0.00 +0.029 A ATOM 3 C LIG 1 -0.603 -0.436 4.385 0.00 0.00 +0.066 A ATOM 4 C LIG 1 -1.893 -0.137 4.825 0.00 0.00 +0.029 A ATOM 5 C LIG 1 -2.855 0.154 3.848 0.00 0.00 +0.025 A ATOM 6 C LIG 1 -2.538 0.154 2.489 0.00 0.00 +0.034 A ATOM 7 N LIG 1 0.540 -0.743 5.067 0.00 0.00 -0.276 N ATOM 8 H LIG 1 0.657 -0.814 6.071 0.00 0.00 +0.189 HD ATOM 9 C LIG 1 -1.229 -0.157 2.080 0.00 0.00 +0.035 A ATOM 10 N LIG 1 1.610 -0.957 4.288 0.00 0.00 -0.173 NA ENDROOT BRANCH 1 14 ATOM 11 C LIG 1 3.757 -1.341 -0.325 0.00 0.00 +0.121 A ATOM 12 C LIG 1 2.448 -1.832 -0.357 0.00 0.00 +0.046 A ATOM 13 C LIG 1 1.588 -1.670 0.734 0.00 0.00 +0.013 A ATOM 14 C LIG 1 2.026 -1.006 1.883 0.00 0.00 +0.003 A ATOM 15 C LIG 1 3.345 -0.535 1.923 0.00 0.00 +0.013 A ATOM 16 C LIG 1 4.203 -0.701 0.827 0.00 0.00 +0.046 A BRANCH 11 17 ATOM 17 O LIG 1 4.467 -1.582 -1.462 0.00 0.00 -0.489 OA BRANCH 17 22 ATOM 18 C LIG 1 9.498 0.963 -1.703 0.00 0.00 +0.104 C ATOM 19 N LIG 1 8.265 0.189 -1.815 0.00 0.00 -0.305 NA ATOM 20 C LIG 1 7.988 -0.571 -0.597 0.00 0.00 +0.087 C ATOM 21 C LIG 1 6.882 -1.593 -0.863 0.00 0.00 +0.060 C ATOM 22 C LIG 1 5.753 -1.008 -1.720 0.00 0.00 +0.176 C ATOM 23 C LIG 1 5.763 0.519 -1.796 0.00 0.00 +0.060 C ATOM 24 C LIG 1 7.139 1.043 -2.222 0.00 0.00 +0.087 C ENDBRANCH 17 22 ENDBRANCH 11 17 ENDBRANCH 1 14 BRANCH 6 25 ATOM 25 N LIG 1 -3.464 0.442 1.469 0.00 0.00 -0.285 N ATOM 26 H LIG 1 -3.107 0.429 0.512 0.00 0.00 +0.155 HD ATOM 27 C LIG 1 -4.770 0.881 1.592 0.00 0.00 +0.226 C ATOM 28 O LIG 1 -5.356 1.125 2.646 0.00 0.00 -0.275 OA BRANCH 27 29 ATOM 29 C LIG 1 -5.512 1.002 0.255 0.00 0.00 +0.127 C BRANCH 29 30 ATOM 30 C LIG 1 -4.735 1.886 -0.707 0.00 0.00 +0.053 A ATOM 31 N LIG 1 -3.578 1.382 -1.220 0.00 0.00 -0.259 NA ATOM 32 C LIG 1 -2.880 2.170 -2.067 0.00 0.00 +0.111 A ATOM 33 C LIG 1 -3.267 3.449 -2.425 0.00 0.00 +0.020 A ATOM 34 C LIG 1 -4.442 3.955 -1.883 0.00 0.00 +0.003 A ATOM 35 C LIG 1 -5.189 3.168 -1.011 0.00 0.00 +0.024 A ENDBRANCH 29 30 BRANCH 29 36 ATOM 36 C LIG 1 -5.798 -0.393 -0.340 0.00 0.00 +0.007 C ATOM 37 C LIG 1 -6.648 -0.355 -1.614 0.00 0.00 +0.004 C ATOM 38 C LIG 1 -7.178 -1.778 -1.756 0.00 0.00 +0.000 C ATOM 39 C LIG 1 -7.177 -2.373 -0.349 0.00 0.00 +0.000 C ATOM 40 C LIG 1 -6.652 -1.278 0.572 0.00 0.00 +0.004 C ENDBRANCH 29 36 ENDBRANCH 27 29 ENDBRANCH 6 25 TORSDOF 7