REMARK Name = BDB028441 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.885 -1.474 -0.319 0.00 0.00 -0.014 A ATOM 2 C LIG 1 0.021 -0.483 0.091 0.00 0.00 +0.019 A ATOM 3 C LIG 1 0.903 0.093 -0.832 0.00 0.00 +0.012 A ATOM 4 C LIG 1 0.871 -0.335 -2.158 0.00 0.00 +0.050 A ATOM 5 C LIG 1 1.767 0.296 -3.141 0.00 0.00 +0.272 A ATOM 6 N LIG 1 2.565 1.306 -2.669 0.00 0.00 -0.242 N ATOM 7 H LIG 1 3.190 1.753 -3.333 0.00 0.00 +0.192 HD ATOM 8 N LIG 1 2.628 1.742 -1.384 0.00 0.00 -0.174 NA ATOM 9 O LIG 1 1.781 -0.061 -4.314 0.00 0.00 -0.266 OA ATOM 10 C LIG 1 -0.019 -1.335 -2.570 0.00 0.00 +0.014 A ATOM 11 C LIG 1 1.868 1.171 -0.491 0.00 0.00 +0.086 A ATOM 12 C LIG 1 -0.897 -1.904 -1.649 0.00 0.00 +0.009 A ENDROOT BRANCH 1 16 ATOM 13 C LIG 1 -5.048 -2.557 2.173 0.00 0.00 +0.173 C ATOM 14 N LIG 1 -3.679 -2.483 1.716 0.00 0.00 -0.266 N ATOM 15 C LIG 1 -3.204 -1.849 0.585 0.00 0.00 +0.078 A ATOM 16 C LIG 1 -1.826 -2.016 0.638 0.00 0.00 +0.027 A ATOM 17 C LIG 1 -1.589 -2.756 1.815 0.00 0.00 +0.143 A ATOM 18 N LIG 1 -2.716 -3.061 2.458 0.00 0.00 -0.179 NA BRANCH 15 19 ATOM 19 C LIG 1 -4.055 -1.157 -0.390 0.00 0.00 +0.019 A ATOM 20 C LIG 1 -4.057 0.245 -0.545 0.00 0.00 +0.069 A ATOM 21 C LIG 1 -4.885 0.876 -1.522 0.00 0.00 +0.002 A ATOM 22 C LIG 1 -5.717 0.075 -2.350 0.00 0.00 +0.002 A ATOM 23 C LIG 1 -6.535 0.711 -3.322 0.00 0.00 +0.049 A ATOM 24 C LIG 1 -6.536 2.098 -3.480 0.00 0.00 +0.020 A ATOM 25 C LIG 1 -5.727 2.884 -2.674 0.00 0.00 +0.002 A ATOM 26 CL LIG 1 -7.585 -0.185 -4.372 0.00 0.00 -0.083 Cl ATOM 27 C LIG 1 -5.689 -1.326 -2.170 0.00 0.00 +0.010 A ATOM 28 C LIG 1 -4.916 2.282 -1.712 0.00 0.00 +0.010 A ATOM 29 C LIG 1 -4.874 -1.930 -1.213 0.00 0.00 +0.012 A BRANCH 20 30 ATOM 30 C LIG 1 -3.210 1.049 0.299 0.00 0.00 +0.100 C ATOM 31 N LIG 1 -2.522 1.714 0.959 0.00 0.00 -0.191 NA ENDBRANCH 20 30 ENDBRANCH 15 19 ENDBRANCH 1 16 BRANCH 11 32 ATOM 32 C LIG 1 1.970 1.681 0.951 0.00 0.00 +0.165 C BRANCH 32 33 ATOM 33 N LIG 1 3.352 1.990 1.244 0.00 0.00 -0.275 N ATOM 34 H LIG 1 3.804 2.707 0.690 0.00 0.00 +0.152 HD ATOM 35 C LIG 1 4.200 1.032 1.711 0.00 0.00 +0.401 C ATOM 36 O LIG 1 3.852 -0.064 2.122 0.00 0.00 -0.226 OA BRANCH 35 37 ATOM 37 O LIG 1 5.469 1.487 1.609 0.00 0.00 -0.445 OA BRANCH 37 38 ATOM 38 C LIG 1 6.590 0.654 1.998 0.00 0.00 +0.107 C ATOM 39 C LIG 1 7.832 1.516 1.717 0.00 0.00 +0.055 C ATOM 40 C LIG 1 6.668 -0.611 1.135 0.00 0.00 +0.055 C ATOM 41 C LIG 1 6.549 0.325 3.494 0.00 0.00 +0.055 C ENDBRANCH 37 38 ENDBRANCH 35 37 ENDBRANCH 32 33 ENDBRANCH 11 32 TORSDOF 7