REMARK Name = BDB055004 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.304 1.241 0.855 0.00 0.00 +0.016 A ATOM 2 C LIG 1 2.781 0.786 -0.357 0.00 0.00 +0.017 A ATOM 3 C LIG 1 1.469 0.300 -0.428 0.00 0.00 +0.024 A ATOM 4 C LIG 1 0.662 0.269 0.710 0.00 0.00 +0.033 A ATOM 5 C LIG 1 1.188 0.736 1.922 0.00 0.00 +0.024 A ATOM 6 C LIG 1 2.498 1.221 1.994 0.00 0.00 +0.017 A ENDROOT BRANCH 4 7 ATOM 7 N LIG 1 -0.665 -0.205 0.729 0.00 0.00 -0.284 N ATOM 8 H LIG 1 -1.139 -0.148 1.620 0.00 0.00 +0.155 HD ATOM 9 C LIG 1 -1.404 -0.708 -0.334 0.00 0.00 +0.231 C ATOM 10 O LIG 1 -1.018 -0.833 -1.493 0.00 0.00 -0.274 OA BRANCH 9 11 ATOM 11 C LIG 1 -2.824 -1.125 0.085 0.00 0.00 +0.180 C BRANCH 11 12 ATOM 12 N LIG 1 -3.798 -0.060 -0.179 0.00 0.00 -0.293 NA ATOM 13 C LIG 1 -5.188 -0.493 0.005 0.00 0.00 +0.097 C ATOM 14 C LIG 1 -5.955 0.743 0.483 0.00 0.00 +0.090 C ATOM 15 C LIG 1 -4.940 1.876 0.381 0.00 0.00 +0.029 C ATOM 16 C LIG 1 -3.615 1.167 0.591 0.00 0.00 +0.085 C BRANCH 14 17 ATOM 17 C LIG 1 -7.236 0.992 -0.291 0.00 0.00 +0.218 C ATOM 18 N LIG 1 -8.130 -0.060 -0.236 0.00 0.00 -0.312 N ATOM 19 H LIG 1 -7.971 -0.789 0.448 0.00 0.00 +0.149 HD ATOM 20 O LIG 1 -7.485 2.047 -0.863 0.00 0.00 -0.275 OA BRANCH 18 21 ATOM 21 C LIG 1 -9.463 0.055 -0.811 0.00 0.00 +0.073 C ATOM 22 C LIG 1 -10.434 0.750 0.142 0.00 0.00 +0.022 C ATOM 23 C LIG 1 -10.855 -0.340 1.123 0.00 0.00 +0.002 C ATOM 24 C LIG 1 -10.685 -1.667 0.379 0.00 0.00 +0.002 C ATOM 25 C LIG 1 -10.109 -1.315 -0.993 0.00 0.00 +0.022 C ENDBRANCH 18 21 ENDBRANCH 14 17 ENDBRANCH 11 12 ENDBRANCH 9 11 ENDBRANCH 4 7 BRANCH 1 26 ATOM 26 S LIG 1 4.964 1.876 0.950 0.00 0.00 -0.048 S BRANCH 26 33 ATOM 27 C LIG 1 7.848 -0.584 0.079 0.00 0.00 +0.153 A ATOM 28 C LIG 1 7.411 -1.775 0.762 0.00 0.00 +0.105 A ATOM 29 N LIG 1 6.246 -1.717 1.467 0.00 0.00 -0.234 N ATOM 30 C LIG 1 6.006 -2.935 2.044 0.00 0.00 +0.113 A ATOM 31 C LIG 1 7.032 -3.787 1.698 0.00 0.00 +0.022 A ATOM 32 N LIG 1 5.465 -0.640 1.568 0.00 0.00 -0.139 NA ATOM 33 C LIG 1 5.908 0.384 0.909 0.00 0.00 +0.214 A ATOM 34 C LIG 1 7.928 -3.051 0.883 0.00 0.00 +0.033 A ATOM 35 N LIG 1 7.066 0.446 0.184 0.00 0.00 -0.203 NA BRANCH 27 36 ATOM 36 N LIG 1 9.034 -0.605 -0.631 0.00 0.00 -0.281 N ATOM 37 H LIG 1 9.528 -1.482 -0.641 0.00 0.00 +0.155 HD BRANCH 36 43 ATOM 38 C LIG 1 12.194 2.086 -3.319 0.00 0.00 +0.065 C ATOM 39 C LIG 1 11.079 1.571 -2.495 0.00 0.00 +0.035 A ATOM 40 N LIG 1 10.040 2.358 -2.091 0.00 0.00 -0.280 N ATOM 41 H LIG 1 9.884 3.342 -2.281 0.00 0.00 +0.189 HD ATOM 42 N LIG 1 9.133 1.711 -1.353 0.00 0.00 -0.158 NA ATOM 43 C LIG 1 9.579 0.456 -1.267 0.00 0.00 +0.146 A ATOM 44 C LIG 1 10.806 0.325 -1.972 0.00 0.00 +0.068 A ENDBRANCH 36 43 ENDBRANCH 27 36 ENDBRANCH 26 33 ENDBRANCH 1 26 TORSDOF 9