REMARK Name = BDB005294 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.783 -0.324 -0.762 0.00 0.00 +0.149 A ATOM 2 N LIG 1 0.996 0.076 0.324 0.00 0.00 -0.322 N ATOM 3 C LIG 1 -0.284 -0.202 -0.042 0.00 0.00 +0.077 A ATOM 4 C LIG 1 -1.655 -0.067 0.484 0.00 0.00 +0.161 C ATOM 5 N LIG 1 -2.430 -0.692 -0.647 0.00 0.00 -0.252 N ATOM 6 C LIG 1 -1.569 -1.069 -1.731 0.00 0.00 +0.272 C ATOM 7 O LIG 1 -1.850 -1.576 -2.804 0.00 0.00 -0.268 OA ATOM 8 C LIG 1 -0.239 -0.742 -1.282 0.00 0.00 +0.150 A ATOM 9 N LIG 1 1.028 -0.805 -1.748 0.00 0.00 -0.222 NA ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -3.812 -0.906 -0.615 0.00 0.00 +0.055 A ATOM 11 C LIG 1 -4.526 -1.309 -1.686 0.00 0.00 +0.112 A ATOM 12 N LIG 1 -5.900 -1.504 -1.654 0.00 0.00 -0.315 N ATOM 13 C LIG 1 -6.562 -1.926 -2.881 0.00 0.00 +0.152 C ATOM 14 C LIG 1 -6.665 -1.288 -0.507 0.00 0.00 +0.270 A ATOM 15 O LIG 1 -7.884 -1.431 -0.458 0.00 0.00 -0.266 OA ATOM 16 C LIG 1 -5.883 -0.864 0.695 0.00 0.00 +0.107 A ATOM 17 CL LIG 1 -6.725 -0.615 2.177 0.00 0.00 -0.078 Cl ATOM 18 C LIG 1 -4.554 -0.698 0.621 0.00 0.00 +0.050 A ENDBRANCH 5 10 BRANCH 4 19 ATOM 19 C LIG 1 -2.030 1.384 0.749 0.00 0.00 -0.021 A ATOM 20 C LIG 1 -2.236 1.823 2.069 0.00 0.00 +0.007 A ATOM 21 C LIG 1 -2.565 3.155 2.335 0.00 0.00 +0.020 A ATOM 22 C LIG 1 -2.686 4.062 1.286 0.00 0.00 +0.041 A ATOM 23 CL LIG 1 -3.085 5.702 1.617 0.00 0.00 -0.084 Cl ATOM 24 C LIG 1 -2.483 3.650 -0.027 0.00 0.00 +0.020 A ATOM 25 C LIG 1 -2.155 2.318 -0.296 0.00 0.00 +0.007 A ENDBRANCH 4 19 BRANCH 1 29 ATOM 26 C LIG 1 5.911 0.045 -1.139 0.00 0.00 +0.321 A ATOM 27 N LIG 1 5.462 -1.034 -0.480 0.00 0.00 -0.159 NA ATOM 28 C LIG 1 4.121 -1.145 -0.377 0.00 0.00 +0.231 A ATOM 29 C LIG 1 3.228 -0.207 -0.864 0.00 0.00 +0.097 A ATOM 30 C LIG 1 3.812 0.839 -1.544 0.00 0.00 +0.133 A ATOM 31 N LIG 1 5.144 1.002 -1.678 0.00 0.00 -0.202 NA BRANCH 26 33 ATOM 32 C LIG 1 8.047 -0.838 -0.806 0.00 0.00 +0.280 C ATOM 33 O LIG 1 7.266 0.248 -1.284 0.00 0.00 -0.466 OA ENDBRANCH 26 33 BRANCH 28 34 ATOM 34 O LIG 1 3.597 -2.232 0.301 0.00 0.00 -0.479 OA ATOM 35 C LIG 1 4.560 -3.242 0.584 0.00 0.00 +0.279 C ENDBRANCH 28 34 ENDBRANCH 1 29 BRANCH 2 36 ATOM 36 C LIG 1 1.388 0.731 1.567 0.00 0.00 +0.083 C ATOM 37 C LIG 1 2.370 -0.068 2.420 0.00 0.00 +0.030 C ATOM 38 C LIG 1 1.863 2.166 1.344 0.00 0.00 +0.030 C ENDBRANCH 2 36 TORSDOF 6