REMARK Name = BDB056660 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.084 0.403 -0.919 0.00 0.00 -0.288 N ATOM 2 C LIG 1 -1.034 -0.374 -0.082 0.00 0.00 +0.114 C ATOM 3 C LIG 1 -2.469 0.228 -0.134 0.00 0.00 +0.045 C ATOM 4 C LIG 1 -2.497 1.769 -0.143 0.00 0.00 +0.026 C ATOM 5 C LIG 1 -1.146 2.471 0.082 0.00 0.00 +0.055 C ATOM 6 C LIG 1 -0.696 2.463 1.553 0.00 0.00 +0.021 C ATOM 7 C LIG 1 -0.066 1.798 -0.791 0.00 0.00 +0.223 C ATOM 8 O LIG 1 0.787 2.499 -1.337 0.00 0.00 -0.275 OA ENDROOT BRANCH 2 9 ATOM 9 C LIG 1 -1.095 -1.878 -0.389 0.00 0.00 -0.026 A ATOM 10 C LIG 1 -0.704 -2.806 0.593 0.00 0.00 +0.007 A ATOM 11 C LIG 1 -0.772 -4.179 0.344 0.00 0.00 +0.020 A ATOM 12 C LIG 1 -1.233 -4.638 -0.887 0.00 0.00 +0.041 A ATOM 13 CL LIG 1 -1.310 -6.329 -1.193 0.00 0.00 -0.084 Cl ATOM 14 C LIG 1 -1.631 -3.738 -1.871 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -1.566 -2.365 -1.623 0.00 0.00 +0.007 A ENDBRANCH 2 9 BRANCH 3 16 ATOM 16 C LIG 1 -3.394 -0.362 0.931 0.00 0.00 -0.041 A ATOM 17 C LIG 1 -4.432 -1.228 0.543 0.00 0.00 +0.024 A ATOM 18 C LIG 1 -5.273 -1.801 1.498 0.00 0.00 +0.041 A ATOM 19 CL LIG 1 -6.530 -2.865 0.999 0.00 0.00 -0.084 Cl ATOM 20 C LIG 1 -5.101 -1.521 2.850 0.00 0.00 +0.020 A ATOM 21 C LIG 1 -4.078 -0.662 3.249 0.00 0.00 +0.002 A ATOM 22 C LIG 1 -3.230 -0.090 2.297 0.00 0.00 +0.004 A ENDBRANCH 3 16 BRANCH 1 23 ATOM 23 C LIG 1 1.089 -0.275 -1.541 0.00 0.00 +0.101 C BRANCH 23 24 ATOM 24 C LIG 1 1.530 0.340 -2.855 0.00 0.00 +0.011 C ATOM 25 C LIG 1 0.603 0.343 -4.048 0.00 0.00 +0.006 C ATOM 26 C LIG 1 1.827 -0.528 -4.057 0.00 0.00 +0.006 C ENDBRANCH 23 24 BRANCH 23 27 ATOM 27 C LIG 1 2.243 -0.662 -0.612 0.00 0.00 +0.189 C BRANCH 27 28 ATOM 28 S LIG 1 3.119 0.657 0.193 0.00 0.00 -0.024 S ATOM 29 O LIG 1 3.768 1.469 -0.817 0.00 0.00 -0.174 OA ATOM 30 O LIG 1 2.218 1.246 1.168 0.00 0.00 -0.174 OA BRANCH 28 32 ATOM 31 C LIG 1 3.869 -1.160 2.153 0.00 0.00 +0.035 C ATOM 32 C LIG 1 4.455 -0.160 1.147 0.00 0.00 +0.080 C ATOM 33 C LIG 1 5.430 -0.881 0.205 0.00 0.00 +0.035 C ATOM 34 C LIG 1 5.221 0.932 1.915 0.00 0.00 +0.035 C ENDBRANCH 28 32 ENDBRANCH 27 28 ENDBRANCH 23 27 ENDBRANCH 1 23 BRANCH 5 35 ATOM 35 C LIG 1 -1.229 3.955 -0.396 0.00 0.00 +0.136 C BRANCH 35 36 ATOM 36 C LIG 1 -2.230 4.847 0.302 0.00 0.00 +0.306 C ATOM 37 O LIG 1 -3.061 4.494 1.123 0.00 0.00 -0.251 OA BRANCH 36 38 ATOM 38 O LIG 1 -2.126 6.137 -0.101 0.00 0.00 -0.481 OA ATOM 39 H LIG 1 -1.413 6.286 -0.752 0.00 0.00 +0.295 HD ENDBRANCH 36 38 ENDBRANCH 35 36 ENDBRANCH 5 35 TORSDOF 10