REMARK Name = BDB004180 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.425 0.348 -0.488 0.00 0.00 +0.002 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 0.549 0.298 -1.671 0.00 0.00 +0.000 C BRANCH 2 3 ATOM 3 C LIG 1 0.958 -1.103 -2.137 0.00 0.00 +0.000 C BRANCH 3 4 ATOM 4 C LIG 1 1.719 -1.903 -1.075 0.00 0.00 +0.002 C BRANCH 4 5 ATOM 5 C LIG 1 2.079 -3.300 -1.592 0.00 0.00 +0.019 C BRANCH 5 6 ATOM 6 C LIG 1 2.761 -4.173 -0.539 0.00 0.00 +0.104 C BRANCH 6 7 ATOM 7 N LIG 1 4.140 -3.796 -0.312 0.00 0.00 -0.315 N ATOM 8 H LIG 1 4.832 -4.095 -0.993 0.00 0.00 +0.149 HD ATOM 9 C LIG 1 4.528 -2.946 0.700 0.00 0.00 +0.213 C ATOM 10 O LIG 1 3.760 -2.472 1.524 0.00 0.00 -0.276 OA BRANCH 9 11 ATOM 11 C LIG 1 6.013 -2.653 0.676 0.00 0.00 +0.100 C BRANCH 11 12 ATOM 12 C LIG 1 6.402 -1.601 1.714 0.00 0.00 +0.044 C BRANCH 12 13 ATOM 13 C LIG 1 7.841 -1.177 1.548 0.00 0.00 -0.046 A ATOM 14 C LIG 1 8.878 -1.927 2.111 0.00 0.00 +0.021 A ATOM 15 C LIG 1 10.189 -1.516 1.906 0.00 0.00 +0.041 A ATOM 16 S LIG 1 11.639 -2.321 2.506 0.00 0.00 -0.027 S ATOM 17 C LIG 1 12.673 -1.085 1.792 0.00 0.00 +0.292 A ATOM 18 N LIG 1 11.905 -0.137 1.109 0.00 0.00 -0.290 N ATOM 19 O LIG 1 13.887 -1.086 1.926 0.00 0.00 -0.259 OA ATOM 20 C LIG 1 10.510 -0.379 1.157 0.00 0.00 +0.060 A ATOM 21 C LIG 1 9.487 0.340 0.560 0.00 0.00 +0.027 A ATOM 22 C LIG 1 8.159 -0.054 0.766 0.00 0.00 +0.006 A BRANCH 18 23 ATOM 23 C LIG 1 12.581 1.036 0.560 0.00 0.00 +0.177 C ATOM 24 C LIG 1 12.089 1.626 -0.773 0.00 0.00 +0.242 C ATOM 25 O LIG 1 11.675 0.934 -1.704 0.00 0.00 -0.273 OA ATOM 26 N LIG 1 12.256 2.979 -0.936 0.00 0.00 -0.255 N ATOM 27 H LIG 1 12.232 3.228 -1.921 0.00 0.00 +0.158 HD ATOM 28 C LIG 1 11.485 3.903 -0.284 0.00 0.00 +0.219 C ATOM 29 O LIG 1 11.132 4.915 -0.892 0.00 0.00 -0.275 OA ATOM 30 C LIG 1 10.920 3.612 1.093 0.00 0.00 +0.096 C ATOM 31 C LIG 1 11.802 2.943 2.132 0.00 0.00 +0.012 C ATOM 32 C LIG 1 12.946 2.079 1.627 0.00 0.00 +0.035 C ENDBRANCH 18 23 ENDBRANCH 12 13 ENDBRANCH 11 12 ENDBRANCH 9 11 ENDBRANCH 6 7 ENDBRANCH 5 6 ENDBRANCH 4 5 ENDBRANCH 3 4 ENDBRANCH 2 3 ENDBRANCH 1 2 BRANCH 1 33 ATOM 33 C LIG 1 -1.732 -0.397 -0.754 0.00 0.00 +0.019 C BRANCH 33 34 ATOM 34 C LIG 1 -2.742 -0.192 0.376 0.00 0.00 +0.104 C BRANCH 34 36 ATOM 35 C LIG 1 -4.867 -0.744 -0.771 0.00 0.00 +0.215 C ATOM 36 N LIG 1 -3.922 -1.016 0.199 0.00 0.00 -0.315 N ATOM 37 H LIG 1 -4.258 -1.515 1.023 0.00 0.00 +0.149 HD ATOM 38 O LIG 1 -4.762 0.184 -1.572 0.00 0.00 -0.276 OA BRANCH 35 39 ATOM 39 C LIG 1 -6.037 -1.716 -0.767 0.00 0.00 +0.130 C BRANCH 39 47 ATOM 40 C LIG 1 -13.413 -0.034 1.490 0.00 0.00 +0.052 C ATOM 41 C LIG 1 -11.944 0.051 1.208 0.00 0.00 -0.008 A ATOM 42 C LIG 1 -11.306 0.121 -0.023 0.00 0.00 -0.029 A ATOM 43 C LIG 1 -12.029 0.069 -1.336 0.00 0.00 +0.045 C ATOM 44 C LIG 1 -9.862 0.256 0.127 0.00 0.00 +0.035 A ATOM 45 C LIG 1 -8.900 0.544 -0.944 0.00 0.00 +0.076 C ATOM 46 N LIG 1 -7.778 -0.064 -1.069 0.00 0.00 -0.271 NA ATOM 47 C LIG 1 -7.332 -1.133 -0.184 0.00 0.00 +0.183 C ATOM 48 C LIG 1 -7.177 -0.688 1.237 0.00 0.00 +0.163 A ATOM 49 N LIG 1 -8.217 -0.115 1.960 0.00 0.00 -0.275 N ATOM 50 C LIG 1 -7.676 0.068 3.229 0.00 0.00 +0.135 A ATOM 51 C LIG 1 -8.312 0.779 4.366 0.00 0.00 +0.088 C ATOM 52 N LIG 1 -6.456 -0.431 3.265 0.00 0.00 -0.134 NA ATOM 53 N LIG 1 -6.154 -0.924 2.033 0.00 0.00 -0.132 NA ATOM 54 C LIG 1 -9.507 0.092 1.454 0.00 0.00 +0.097 A ATOM 55 S LIG 1 -10.836 0.046 2.498 0.00 0.00 -0.075 S BRANCH 45 56 ATOM 56 C LIG 1 -9.216 1.629 -1.919 0.00 0.00 +0.001 A ATOM 57 C LIG 1 -9.915 2.782 -1.533 0.00 0.00 +0.011 A ATOM 58 C LIG 1 -10.152 3.801 -2.462 0.00 0.00 +0.020 A ATOM 59 C LIG 1 -9.688 3.669 -3.769 0.00 0.00 +0.041 A ATOM 60 CL LIG 1 -9.948 4.944 -4.903 0.00 0.00 -0.084 Cl ATOM 61 C LIG 1 -8.982 2.534 -4.159 0.00 0.00 +0.020 A ATOM 62 C LIG 1 -8.742 1.516 -3.232 0.00 0.00 +0.011 A ENDBRANCH 45 56 ENDBRANCH 39 47 ENDBRANCH 35 39 ENDBRANCH 34 36 ENDBRANCH 33 34 ENDBRANCH 1 33 TORSDOF 16