REMARK Name = BDB011324 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.326 0.596 -0.960 0.00 0.00 +0.057 A ATOM 2 N LIG 1 0.310 0.693 0.004 0.00 0.00 -0.338 N ATOM 3 C LIG 1 -0.878 0.602 -0.661 0.00 0.00 +0.057 A ATOM 4 C LIG 1 -2.334 0.624 -0.334 0.00 0.00 +0.159 C ATOM 5 N LIG 1 -2.901 0.605 -1.727 0.00 0.00 -0.250 N ATOM 6 C LIG 1 -1.892 0.485 -2.716 0.00 0.00 +0.254 C ATOM 7 O LIG 1 -1.992 0.415 -3.929 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 -0.647 0.510 -2.002 0.00 0.00 +0.061 A ATOM 9 C LIG 1 0.728 0.491 -2.215 0.00 0.00 +0.041 A ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -4.269 0.697 -2.000 0.00 0.00 +0.104 A ATOM 11 C LIG 1 -5.228 1.278 -0.967 0.00 0.00 +0.270 A ATOM 12 O LIG 1 -4.862 1.787 0.088 0.00 0.00 -0.266 OA ATOM 13 N LIG 1 -6.569 1.255 -1.282 0.00 0.00 -0.326 N ATOM 14 H LIG 1 -7.190 1.645 -0.582 0.00 0.00 +0.168 HD ATOM 15 C LIG 1 -7.070 0.819 -2.479 0.00 0.00 +0.106 A ATOM 16 C LIG 1 -6.242 0.360 -3.423 0.00 0.00 +0.059 A ATOM 17 CL LIG 1 -6.841 -0.187 -4.940 0.00 0.00 -0.082 Cl ATOM 18 C LIG 1 -4.821 0.300 -3.167 0.00 0.00 +0.050 A ENDBRANCH 5 10 BRANCH 1 20 ATOM 19 C LIG 1 3.495 -0.417 -0.176 0.00 0.00 +0.228 A ATOM 20 C LIG 1 2.757 0.641 -0.668 0.00 0.00 +0.078 A ATOM 21 C LIG 1 3.495 1.781 -0.885 0.00 0.00 +0.129 A ATOM 22 N LIG 1 4.814 1.888 -0.623 0.00 0.00 -0.222 NA ATOM 23 C LIG 1 5.449 0.809 -0.132 0.00 0.00 +0.220 A ATOM 24 N LIG 1 4.814 -0.351 0.099 0.00 0.00 -0.179 NA BRANCH 23 25 ATOM 25 N LIG 1 6.807 0.908 0.175 0.00 0.00 -0.306 N ATOM 26 C LIG 1 7.497 2.000 -0.492 0.00 0.00 +0.132 C ATOM 27 C LIG 1 7.505 -0.367 0.235 0.00 0.00 +0.132 C ENDBRANCH 23 25 BRANCH 19 29 ATOM 28 C LIG 1 3.671 -2.649 0.534 0.00 0.00 +0.279 C ATOM 29 O LIG 1 2.829 -1.610 0.047 0.00 0.00 -0.479 OA ENDBRANCH 19 29 ENDBRANCH 1 20 BRANCH 4 30 ATOM 30 C LIG 1 -2.778 -0.592 0.470 0.00 0.00 -0.021 A ATOM 31 C LIG 1 -2.532 -1.904 0.026 0.00 0.00 +0.007 A ATOM 32 C LIG 1 -2.952 -3.007 0.776 0.00 0.00 +0.019 A ATOM 33 C LIG 1 -3.630 -2.818 1.982 0.00 0.00 +0.052 A ATOM 34 C LIG 1 -3.885 -1.522 2.435 0.00 0.00 +0.019 A ATOM 35 C LIG 1 -3.462 -0.420 1.685 0.00 0.00 +0.007 A BRANCH 33 36 ATOM 36 C LIG 1 -4.062 -3.948 2.751 0.00 0.00 +0.099 C ATOM 37 N LIG 1 -4.412 -4.861 3.376 0.00 0.00 -0.191 NA ENDBRANCH 33 36 ENDBRANCH 4 30 BRANCH 2 38 ATOM 38 C LIG 1 0.531 0.920 1.434 0.00 0.00 +0.081 C ATOM 39 C LIG 1 -0.297 2.075 2.000 0.00 0.00 +0.030 C ATOM 40 C LIG 1 0.365 -0.351 2.264 0.00 0.00 +0.030 C ENDBRANCH 2 38 TORSDOF 7