REMARK Name = BDB005494 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.673 1.233 -0.079 0.00 0.00 +0.149 A ATOM 2 N LIG 1 0.721 0.443 0.589 0.00 0.00 -0.322 N ATOM 3 C LIG 1 -0.482 0.805 0.065 0.00 0.00 +0.077 A ATOM 4 C LIG 1 -1.927 0.530 0.227 0.00 0.00 +0.161 C ATOM 5 N LIG 1 -2.474 1.516 -0.750 0.00 0.00 -0.248 N ATOM 6 C LIG 1 -1.476 2.319 -1.360 0.00 0.00 +0.272 C ATOM 7 O LIG 1 -1.591 3.293 -2.085 0.00 0.00 -0.268 OA ATOM 8 C LIG 1 -0.237 1.804 -0.825 0.00 0.00 +0.150 A ATOM 9 N LIG 1 1.080 2.092 -0.904 0.00 0.00 -0.222 NA ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -3.865 1.663 -0.997 0.00 0.00 +0.101 A ATOM 11 C LIG 1 -4.386 1.999 -2.251 0.00 0.00 +0.235 A ATOM 12 N LIG 1 -5.692 2.167 -2.542 0.00 0.00 -0.218 NA ATOM 13 C LIG 1 -6.556 1.974 -1.520 0.00 0.00 +0.134 A ATOM 14 C LIG 1 -6.161 1.607 -0.243 0.00 0.00 +0.061 A ATOM 15 CL LIG 1 -7.319 1.363 1.000 0.00 0.00 -0.082 Cl ATOM 16 C LIG 1 -4.802 1.444 0.019 0.00 0.00 +0.050 A BRANCH 11 17 ATOM 17 O LIG 1 -3.612 2.033 -3.364 0.00 0.00 -0.491 OA ATOM 18 H LIG 1 -4.258 2.336 -4.024 0.00 0.00 +0.294 HD ENDBRANCH 11 17 ENDBRANCH 5 10 BRANCH 4 19 ATOM 19 C LIG 1 -2.337 -0.893 -0.100 0.00 0.00 -0.021 A ATOM 20 C LIG 1 -2.032 -1.480 -1.342 0.00 0.00 +0.007 A ATOM 21 C LIG 1 -2.430 -2.787 -1.632 0.00 0.00 +0.020 A ATOM 22 C LIG 1 -3.141 -3.519 -0.685 0.00 0.00 +0.041 A ATOM 23 CL LIG 1 -3.630 -5.130 -1.039 0.00 0.00 -0.084 Cl ATOM 24 C LIG 1 -3.461 -2.955 0.547 0.00 0.00 +0.020 A ATOM 25 C LIG 1 -3.062 -1.648 0.838 0.00 0.00 +0.007 A ENDBRANCH 4 19 BRANCH 1 29 ATOM 26 C LIG 1 5.793 1.320 0.567 0.00 0.00 +0.321 A ATOM 27 N LIG 1 5.273 0.138 0.206 0.00 0.00 -0.159 NA ATOM 28 C LIG 1 3.942 0.122 -0.017 0.00 0.00 +0.231 A ATOM 29 C LIG 1 3.115 1.220 0.141 0.00 0.00 +0.097 A ATOM 30 C LIG 1 3.776 2.380 0.490 0.00 0.00 +0.133 A ATOM 31 N LIG 1 5.103 2.455 0.726 0.00 0.00 -0.202 NA BRANCH 26 33 ATOM 32 C LIG 1 7.863 0.240 0.535 0.00 0.00 +0.280 C ATOM 33 O LIG 1 7.142 1.428 0.827 0.00 0.00 -0.466 OA ENDBRANCH 26 33 BRANCH 28 34 ATOM 34 O LIG 1 3.358 -1.069 -0.412 0.00 0.00 -0.479 OA ATOM 35 C LIG 1 4.299 -2.088 -0.734 0.00 0.00 +0.279 C ENDBRANCH 28 34 ENDBRANCH 1 29 BRANCH 2 36 ATOM 36 C LIG 1 0.981 -0.459 1.708 0.00 0.00 +0.083 C ATOM 37 C LIG 1 0.743 -1.927 1.359 0.00 0.00 +0.030 C ATOM 38 C LIG 1 0.216 -0.057 2.971 0.00 0.00 +0.030 C ENDBRANCH 2 36 TORSDOF 7