REMARK Name = BDB011276 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.420 0.828 0.602 0.00 0.00 +0.057 A ATOM 2 N LIG 1 0.470 -0.185 0.764 0.00 0.00 -0.338 N ATOM 3 C LIG 1 -0.752 0.421 0.788 0.00 0.00 +0.057 A ATOM 4 C LIG 1 -2.168 -0.016 0.882 0.00 0.00 +0.154 C ATOM 5 N LIG 1 -2.814 1.328 0.900 0.00 0.00 -0.282 N ATOM 6 C LIG 1 -1.905 2.391 0.734 0.00 0.00 +0.249 C ATOM 7 O LIG 1 -2.144 3.583 0.653 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 -0.611 1.773 0.690 0.00 0.00 +0.060 A ATOM 9 C LIG 1 0.747 2.053 0.572 0.00 0.00 +0.041 A ENDROOT BRANCH 4 10 ATOM 10 C LIG 1 -2.607 -0.889 -0.278 0.00 0.00 -0.021 A ATOM 11 C LIG 1 -3.205 -2.136 -0.028 0.00 0.00 +0.007 A ATOM 12 C LIG 1 -3.608 -2.959 -1.082 0.00 0.00 +0.020 A ATOM 13 C LIG 1 -3.413 -2.547 -2.398 0.00 0.00 +0.041 A ATOM 14 CL LIG 1 -3.909 -3.563 -3.694 0.00 0.00 -0.084 Cl ATOM 15 C LIG 1 -2.820 -1.317 -2.670 0.00 0.00 +0.020 A ATOM 16 C LIG 1 -2.419 -0.493 -1.615 0.00 0.00 +0.007 A ENDBRANCH 4 10 BRANCH 1 18 ATOM 17 C LIG 1 3.522 0.354 -0.696 0.00 0.00 +0.228 A ATOM 18 C LIG 1 2.862 0.633 0.484 0.00 0.00 +0.078 A ATOM 19 C LIG 1 3.697 0.784 1.565 0.00 0.00 +0.129 A ATOM 20 N LIG 1 5.037 0.628 1.514 0.00 0.00 -0.222 NA ATOM 21 C LIG 1 5.590 0.329 0.326 0.00 0.00 +0.220 A ATOM 22 N LIG 1 4.858 0.190 -0.791 0.00 0.00 -0.179 NA BRANCH 21 23 ATOM 23 N LIG 1 6.970 0.130 0.256 0.00 0.00 -0.306 N ATOM 24 C LIG 1 7.718 0.718 1.356 0.00 0.00 +0.132 C ATOM 25 C LIG 1 7.533 0.287 -1.075 0.00 0.00 +0.132 C ENDBRANCH 21 23 BRANCH 17 27 ATOM 26 C LIG 1 3.517 -0.044 -3.011 0.00 0.00 +0.279 C ATOM 27 O LIG 1 2.754 0.234 -1.843 0.00 0.00 -0.479 OA ENDBRANCH 17 27 ENDBRANCH 1 18 BRANCH 5 28 ATOM 28 C LIG 1 -4.253 1.577 1.020 0.00 0.00 +0.082 C ATOM 29 C LIG 1 -4.947 1.671 -0.339 0.00 0.00 +0.050 C ATOM 30 C LIG 1 -6.393 2.132 -0.161 0.00 0.00 +0.161 C ATOM 31 O LIG 1 -6.943 1.793 1.114 0.00 0.00 -0.380 OA ATOM 32 C LIG 1 -6.487 0.536 1.595 0.00 0.00 +0.161 C ATOM 33 C LIG 1 -5.003 0.609 1.945 0.00 0.00 +0.050 C ENDBRANCH 5 28 BRANCH 2 34 ATOM 34 C LIG 1 0.668 -1.628 0.904 0.00 0.00 +0.081 C ATOM 35 C LIG 1 1.585 -2.015 2.065 0.00 0.00 +0.030 C ATOM 36 C LIG 1 1.083 -2.305 -0.400 0.00 0.00 +0.030 C ENDBRANCH 2 34 TORSDOF 6