REMARK Name = BDB005497 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.420 0.381 0.810 0.00 0.00 +0.149 A ATOM 2 N LIG 1 0.704 0.021 -0.344 0.00 0.00 -0.322 N ATOM 3 C LIG 1 -0.604 0.244 -0.042 0.00 0.00 +0.077 A ATOM 4 C LIG 1 -1.942 0.216 -0.669 0.00 0.00 +0.161 C ATOM 5 N LIG 1 -2.760 0.736 0.467 0.00 0.00 -0.248 N ATOM 6 C LIG 1 -1.986 1.052 1.615 0.00 0.00 +0.272 C ATOM 7 O LIG 1 -2.331 1.602 2.647 0.00 0.00 -0.268 OA ATOM 8 C LIG 1 -0.637 0.703 1.239 0.00 0.00 +0.150 A ATOM 9 N LIG 1 0.598 0.757 1.785 0.00 0.00 -0.222 NA ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -4.138 0.898 0.412 0.00 0.00 +0.104 A ATOM 11 C LIG 1 -4.975 0.536 1.632 0.00 0.00 +0.273 A ATOM 12 O LIG 1 -4.498 -0.127 2.552 0.00 0.00 -0.266 OA ATOM 13 N LIG 1 -6.323 0.909 1.582 0.00 0.00 -0.315 N ATOM 14 C LIG 1 -7.161 0.633 2.737 0.00 0.00 +0.152 C ATOM 15 C LIG 1 -6.918 1.353 0.415 0.00 0.00 +0.108 A ATOM 16 C LIG 1 -6.207 1.518 -0.706 0.00 0.00 +0.059 A ATOM 17 CL LIG 1 -6.951 2.042 -2.166 0.00 0.00 -0.082 Cl ATOM 18 C LIG 1 -4.783 1.296 -0.699 0.00 0.00 +0.050 A ENDBRANCH 5 10 BRANCH 4 19 ATOM 19 C LIG 1 -2.408 -1.161 -1.107 0.00 0.00 -0.018 A ATOM 20 C LIG 1 -2.784 -1.381 -2.442 0.00 0.00 +0.045 A ATOM 21 C LIG 1 -3.230 -2.638 -2.850 0.00 0.00 +0.142 A ATOM 22 F LIG 1 -3.572 -2.807 -4.136 0.00 0.00 -0.204 F ATOM 23 C LIG 1 -3.316 -3.692 -1.945 0.00 0.00 +0.076 A ATOM 24 CL LIG 1 -3.864 -5.243 -2.451 0.00 0.00 -0.081 Cl ATOM 25 C LIG 1 -2.956 -3.490 -0.615 0.00 0.00 +0.023 A ATOM 26 C LIG 1 -2.507 -2.232 -0.198 0.00 0.00 +0.007 A ENDBRANCH 4 19 BRANCH 1 28 ATOM 27 C LIG 1 3.774 1.073 0.242 0.00 0.00 +0.230 A ATOM 28 C LIG 1 2.867 0.331 0.969 0.00 0.00 +0.097 A ATOM 29 C LIG 1 3.443 -0.454 1.938 0.00 0.00 +0.131 A ATOM 30 N LIG 1 4.776 -0.557 2.134 0.00 0.00 -0.222 NA ATOM 31 C LIG 1 5.586 0.181 1.357 0.00 0.00 +0.220 A ATOM 32 N LIG 1 5.112 1.001 0.405 0.00 0.00 -0.179 NA BRANCH 31 33 ATOM 33 N LIG 1 6.968 0.068 1.522 0.00 0.00 -0.306 N ATOM 34 C LIG 1 7.726 1.208 1.030 0.00 0.00 +0.132 C ATOM 35 C LIG 1 7.374 -0.479 2.807 0.00 0.00 +0.132 C ENDBRANCH 31 33 BRANCH 27 37 ATOM 36 C LIG 1 4.266 2.755 -1.321 0.00 0.00 +0.279 C ATOM 37 O LIG 1 3.272 1.924 -0.731 0.00 0.00 -0.479 OA ENDBRANCH 27 37 ENDBRANCH 1 28 BRANCH 2 38 ATOM 38 C LIG 1 1.273 -0.504 -1.581 0.00 0.00 +0.083 C ATOM 39 C LIG 1 0.810 0.260 -2.821 0.00 0.00 +0.030 C ATOM 40 C LIG 1 1.062 -2.010 -1.722 0.00 0.00 +0.030 C ENDBRANCH 2 38 TORSDOF 6