REMARK Name = BDB023447 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.548 -1.606 -0.242 0.00 0.00 -0.012 A ATOM 2 C LIG 1 1.871 -0.452 -0.660 0.00 0.00 +0.020 A ATOM 3 C LIG 1 0.513 -0.340 -0.382 0.00 0.00 +0.048 A ATOM 4 C LIG 1 -0.344 0.810 -0.620 0.00 0.00 +0.250 C ATOM 5 N LIG 1 -1.617 0.496 -0.165 0.00 0.00 -0.257 N ATOM 6 C LIG 1 -1.671 -0.858 0.460 0.00 0.00 +0.195 C ATOM 7 O LIG 1 0.053 1.855 -1.104 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 -0.230 -1.306 0.278 0.00 0.00 +0.054 A ATOM 9 C LIG 1 0.431 -2.436 0.711 0.00 0.00 +0.132 A ATOM 10 F LIG 1 -0.196 -3.382 1.419 0.00 0.00 -0.205 F ATOM 11 C LIG 1 1.794 -2.596 0.442 0.00 0.00 +0.045 A ENDROOT BRANCH 6 12 ATOM 12 C LIG 1 -2.625 -1.841 -0.254 0.00 0.00 +0.007 A ATOM 13 C LIG 1 -2.885 -3.118 0.280 0.00 0.00 +0.010 A ATOM 14 C LIG 1 -3.751 -4.027 -0.351 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -4.366 -3.680 -1.550 0.00 0.00 +0.041 A ATOM 16 CL LIG 1 -5.451 -4.776 -2.316 0.00 0.00 -0.084 Cl ATOM 17 C LIG 1 -4.095 -2.446 -2.131 0.00 0.00 +0.020 A ATOM 18 C LIG 1 -3.223 -1.547 -1.495 0.00 0.00 +0.010 A ENDBRANCH 6 12 BRANCH 1 19 ATOM 19 C LIG 1 4.052 -1.833 -0.467 0.00 0.00 +0.101 C ATOM 20 C LIG 1 4.250 -2.878 -1.573 0.00 0.00 +0.048 C BRANCH 19 21 ATOM 21 O LIG 1 4.547 -2.399 0.760 0.00 0.00 -0.383 OA ATOM 22 H LIG 1 4.414 -1.717 1.444 0.00 0.00 +0.211 HD ENDBRANCH 19 21 BRANCH 19 23 ATOM 23 C LIG 1 4.862 -0.519 -0.804 0.00 0.00 +0.123 C BRANCH 23 28 ATOM 24 C LIG 1 7.205 3.002 0.885 0.00 0.00 +0.105 C ATOM 25 N LIG 1 6.791 1.747 0.266 0.00 0.00 -0.303 NA ATOM 26 C LIG 1 6.891 1.804 -1.204 0.00 0.00 +0.099 C ATOM 27 C LIG 1 6.837 0.415 -1.897 0.00 0.00 +0.100 C ATOM 28 N LIG 1 6.314 -0.696 -1.075 0.00 0.00 -0.297 NA ATOM 29 C LIG 1 7.122 -0.758 0.166 0.00 0.00 +0.100 C ATOM 30 C LIG 1 7.548 0.602 0.788 0.00 0.00 +0.099 C ENDBRANCH 23 28 ENDBRANCH 19 23 ENDBRANCH 1 19 BRANCH 6 31 ATOM 31 O LIG 1 -1.809 -0.719 1.885 0.00 0.00 -0.342 OA BRANCH 31 32 ATOM 32 C LIG 1 -3.107 -0.705 2.475 0.00 0.00 +0.149 C ATOM 33 C LIG 1 -3.418 -1.958 3.295 0.00 0.00 +0.191 C ATOM 34 O LIG 1 -4.185 -1.565 4.442 0.00 0.00 -0.377 OA ATOM 35 C LIG 1 -4.276 -0.141 4.443 0.00 0.00 +0.162 C ATOM 36 C LIG 1 -3.146 0.345 3.568 0.00 0.00 +0.062 C ENDBRANCH 31 32 ENDBRANCH 6 31 BRANCH 5 37 ATOM 37 C LIG 1 -2.566 1.575 0.091 0.00 0.00 +0.148 C BRANCH 37 38 ATOM 38 C LIG 1 -3.476 1.967 -1.065 0.00 0.00 -0.005 A ATOM 39 C LIG 1 -4.820 2.381 -0.860 0.00 0.00 +0.094 A ATOM 40 C LIG 1 -5.653 2.687 -1.946 0.00 0.00 +0.047 A ATOM 41 C LIG 1 -5.133 2.668 -3.242 0.00 0.00 +0.043 A ATOM 42 CL LIG 1 -6.147 3.076 -4.569 0.00 0.00 -0.083 Cl ATOM 43 C LIG 1 -3.802 2.338 -3.462 0.00 0.00 +0.020 A ATOM 44 C LIG 1 -2.985 1.991 -2.382 0.00 0.00 +0.008 A BRANCH 39 45 ATOM 45 S LIG 1 -5.461 2.621 0.790 0.00 0.00 -0.006 S ATOM 46 O LIG 1 -4.421 3.287 1.549 0.00 0.00 -0.170 OA ATOM 47 O LIG 1 -5.987 1.341 1.220 0.00 0.00 -0.170 OA ATOM 48 C LIG 1 -6.801 3.772 0.682 0.00 0.00 +0.200 C ENDBRANCH 39 45 ENDBRANCH 37 38 ENDBRANCH 5 37 TORSDOF 10