REMARK Name = BDB023481 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.709 1.056 -0.234 0.00 0.00 +0.192 C ATOM 2 N LIG 1 -3.072 -0.368 -0.195 0.00 0.00 -0.256 N ATOM 3 C LIG 1 -1.949 -1.181 -0.162 0.00 0.00 +0.250 C ATOM 4 O LIG 1 -1.887 -2.381 0.035 0.00 0.00 -0.270 OA ATOM 5 C LIG 1 -0.772 -0.331 -0.314 0.00 0.00 +0.045 A ATOM 6 C LIG 1 0.562 -0.703 -0.381 0.00 0.00 +0.020 A ATOM 7 C LIG 1 1.532 0.306 -0.496 0.00 0.00 -0.014 A ATOM 8 C LIG 1 1.097 1.659 -0.510 0.00 0.00 +0.007 A ATOM 9 C LIG 1 -0.258 2.005 -0.432 0.00 0.00 +0.009 A ATOM 10 C LIG 1 -1.195 0.989 -0.329 0.00 0.00 +0.019 A ENDROOT BRANCH 1 11 ATOM 11 C LIG 1 -3.129 1.861 1.005 0.00 0.00 +0.007 A ATOM 12 C LIG 1 -3.740 3.124 0.885 0.00 0.00 +0.010 A ATOM 13 C LIG 1 -4.107 3.858 2.017 0.00 0.00 +0.020 A ATOM 14 C LIG 1 -3.860 3.346 3.287 0.00 0.00 +0.041 A ATOM 15 CL LIG 1 -4.310 4.252 4.678 0.00 0.00 -0.084 Cl ATOM 16 C LIG 1 -3.244 2.108 3.436 0.00 0.00 +0.020 A ATOM 17 C LIG 1 -2.877 1.373 2.305 0.00 0.00 +0.010 A ENDBRANCH 1 11 BRANCH 1 19 ATOM 18 C LIG 1 -4.334 1.386 -2.016 0.00 0.00 +0.197 C ATOM 19 O LIG 1 -3.064 1.685 -1.470 0.00 0.00 -0.351 OA ENDBRANCH 1 19 BRANCH 7 20 ATOM 20 C LIG 1 3.037 -0.005 -0.563 0.00 0.00 +0.101 C ATOM 21 C LIG 1 3.338 -1.405 -1.114 0.00 0.00 +0.048 C BRANCH 20 22 ATOM 22 O LIG 1 3.629 0.915 -1.498 0.00 0.00 -0.383 OA ATOM 23 H LIG 1 3.069 0.910 -2.295 0.00 0.00 +0.211 HD ENDBRANCH 20 22 BRANCH 20 24 ATOM 24 C LIG 1 3.658 0.223 0.861 0.00 0.00 +0.123 C BRANCH 24 25 ATOM 25 N LIG 1 5.095 0.003 1.097 0.00 0.00 -0.296 NA ATOM 26 C LIG 1 5.492 -1.355 1.459 0.00 0.00 +0.107 C ATOM 27 C LIG 1 6.678 -1.912 0.693 0.00 0.00 +0.181 C ATOM 28 S LIG 1 8.089 -0.848 0.847 0.00 0.00 -0.029 S ATOM 29 O LIG 1 8.879 -1.005 -0.362 0.00 0.00 -0.174 OA ATOM 30 O LIG 1 8.686 -1.083 2.148 0.00 0.00 -0.174 OA ATOM 31 C LIG 1 7.397 0.789 0.839 0.00 0.00 +0.181 C ATOM 32 C LIG 1 6.000 0.769 0.248 0.00 0.00 +0.107 C ENDBRANCH 24 25 ENDBRANCH 20 24 ENDBRANCH 7 20 BRANCH 2 33 ATOM 33 C LIG 1 -4.353 -0.855 0.316 0.00 0.00 +0.166 C BRANCH 33 34 ATOM 34 C LIG 1 -5.154 -1.685 -0.669 0.00 0.00 +0.059 A ATOM 35 N LIG 1 -6.209 -1.075 -1.274 0.00 0.00 -0.257 NA ATOM 36 C LIG 1 -6.939 -1.810 -2.151 0.00 0.00 +0.131 A ATOM 37 C LIG 1 -6.673 -3.133 -2.458 0.00 0.00 +0.059 A ATOM 38 CL LIG 1 -7.644 -3.993 -3.580 0.00 0.00 -0.082 Cl ATOM 39 C LIG 1 -5.600 -3.748 -1.830 0.00 0.00 +0.023 A ATOM 40 C LIG 1 -4.832 -3.019 -0.922 0.00 0.00 +0.026 A ENDBRANCH 33 34 ENDBRANCH 2 33 TORSDOF 8