REMARK Name = BDB005518 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.812 -0.514 -0.640 0.00 0.00 +0.149 A ATOM 2 N LIG 1 1.004 -0.137 0.439 0.00 0.00 -0.322 N ATOM 3 C LIG 1 -0.273 -0.355 0.022 0.00 0.00 +0.077 A ATOM 4 C LIG 1 -1.655 -0.199 0.512 0.00 0.00 +0.161 C ATOM 5 N LIG 1 -2.413 -0.742 -0.672 0.00 0.00 -0.252 N ATOM 6 C LIG 1 -1.530 -1.092 -1.748 0.00 0.00 +0.272 C ATOM 7 O LIG 1 -1.793 -1.532 -2.855 0.00 0.00 -0.268 OA ATOM 8 C LIG 1 -0.206 -0.834 -1.242 0.00 0.00 +0.150 A ATOM 9 N LIG 1 1.072 -0.913 -1.674 0.00 0.00 -0.222 NA ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -3.802 -0.911 -0.693 0.00 0.00 +0.055 A ATOM 11 C LIG 1 -4.493 -1.239 -1.804 0.00 0.00 +0.112 A ATOM 12 N LIG 1 -5.874 -1.389 -1.823 0.00 0.00 -0.315 N ATOM 13 C LIG 1 -6.510 -1.729 -3.088 0.00 0.00 +0.152 C ATOM 14 C LIG 1 -6.668 -1.201 -0.691 0.00 0.00 +0.270 A ATOM 15 O LIG 1 -7.891 -1.304 -0.686 0.00 0.00 -0.266 OA ATOM 16 C LIG 1 -5.911 -0.863 0.554 0.00 0.00 +0.107 A ATOM 17 CL LIG 1 -6.792 -0.657 2.020 0.00 0.00 -0.078 Cl ATOM 18 C LIG 1 -4.576 -0.739 0.528 0.00 0.00 +0.050 A ENDBRANCH 5 10 BRANCH 4 19 ATOM 19 C LIG 1 -1.992 1.250 0.834 0.00 0.00 -0.021 A ATOM 20 C LIG 1 -2.232 1.632 2.167 0.00 0.00 +0.007 A ATOM 21 C LIG 1 -2.526 2.960 2.487 0.00 0.00 +0.020 A ATOM 22 C LIG 1 -2.581 3.920 1.480 0.00 0.00 +0.041 A ATOM 23 CL LIG 1 -2.938 5.555 1.877 0.00 0.00 -0.084 Cl ATOM 24 C LIG 1 -2.344 3.564 0.155 0.00 0.00 +0.020 A ATOM 25 C LIG 1 -2.050 2.237 -0.167 0.00 0.00 +0.007 A ENDBRANCH 4 19 BRANCH 1 29 ATOM 26 C LIG 1 5.960 -0.279 -0.882 0.00 0.00 +0.321 A ATOM 27 N LIG 1 5.454 -1.339 -0.240 0.00 0.00 -0.159 NA ATOM 28 C LIG 1 4.109 -1.411 -0.181 0.00 0.00 +0.231 A ATOM 29 C LIG 1 3.262 -0.445 -0.694 0.00 0.00 +0.097 A ATOM 30 C LIG 1 3.901 0.582 -1.355 0.00 0.00 +0.133 A ATOM 31 N LIG 1 5.242 0.704 -1.448 0.00 0.00 -0.202 NA BRANCH 26 33 ATOM 32 C LIG 1 7.838 0.840 -1.699 0.00 0.00 +0.280 C ATOM 33 O LIG 1 7.336 -0.234 -0.916 0.00 0.00 -0.466 OA ENDBRANCH 26 33 BRANCH 28 34 ATOM 34 O LIG 1 3.530 -2.491 0.464 0.00 0.00 -0.479 OA ATOM 35 C LIG 1 4.462 -3.516 0.797 0.00 0.00 +0.279 C ENDBRANCH 28 34 ENDBRANCH 1 29 BRANCH 2 36 ATOM 36 C LIG 1 1.375 0.460 1.718 0.00 0.00 +0.083 C ATOM 37 C LIG 1 2.279 -0.413 2.585 0.00 0.00 +0.030 C ATOM 38 C LIG 1 1.929 1.875 1.561 0.00 0.00 +0.030 C ENDBRANCH 2 36 TORSDOF 6