REMARK Name = BDB052071 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.306 0.068 0.841 0.00 0.00 +0.117 A ATOM 2 S LIG 1 1.119 1.719 0.407 0.00 0.00 -0.068 S ATOM 3 C LIG 1 -0.591 1.516 0.348 0.00 0.00 +0.047 A ATOM 4 C LIG 1 -0.909 0.214 0.712 0.00 0.00 +0.089 A ATOM 5 N LIG 1 0.182 -0.604 0.978 0.00 0.00 -0.240 NA ENDROOT BRANCH 3 6 ATOM 6 C LIG 1 -1.421 2.640 -0.089 0.00 0.00 -0.009 A ATOM 7 C LIG 1 -1.458 3.835 0.638 0.00 0.00 +0.012 A ATOM 8 C LIG 1 -2.269 4.892 0.216 0.00 0.00 +0.046 A ATOM 9 C LIG 1 -3.055 4.778 -0.935 0.00 0.00 +0.130 A ATOM 10 C LIG 1 -3.020 3.589 -1.663 0.00 0.00 +0.046 A ATOM 11 C LIG 1 -2.208 2.528 -1.242 0.00 0.00 +0.012 A BRANCH 9 12 ATOM 12 O LIG 1 -3.796 5.887 -1.224 0.00 0.00 -0.406 OA BRANCH 12 13 ATOM 13 C LIG 1 -4.621 5.850 -2.377 0.00 0.00 +0.575 C ATOM 14 F LIG 1 -3.887 5.667 -3.495 0.00 0.00 -0.133 F ATOM 15 F LIG 1 -5.264 7.034 -2.487 0.00 0.00 -0.133 F ATOM 16 F LIG 1 -5.549 4.875 -2.280 0.00 0.00 -0.133 F ENDBRANCH 12 13 ENDBRANCH 9 12 ENDBRANCH 3 6 BRANCH 4 17 ATOM 17 C LIG 1 -2.246 -0.340 0.806 0.00 0.00 +0.038 A ATOM 18 C LIG 1 -2.510 -1.643 0.455 0.00 0.00 +0.126 A ATOM 19 N LIG 1 -3.734 -2.217 0.521 0.00 0.00 -0.222 NA ATOM 20 C LIG 1 -4.753 -1.470 0.976 0.00 0.00 +0.218 A ATOM 21 N LIG 1 -4.586 -0.194 1.364 0.00 0.00 -0.222 NA ATOM 22 C LIG 1 -3.345 0.339 1.277 0.00 0.00 +0.126 A BRANCH 20 23 ATOM 23 N LIG 1 -6.005 -2.036 1.080 0.00 0.00 -0.295 N ATOM 24 C LIG 1 -7.131 -1.138 1.345 0.00 0.00 +0.136 C ATOM 25 C LIG 1 -8.429 -1.955 1.427 0.00 0.00 +0.179 C ATOM 26 O LIG 1 -8.732 -2.681 0.225 0.00 0.00 -0.377 OA ATOM 27 C LIG 1 -7.566 -3.046 -0.531 0.00 0.00 +0.179 C ATOM 28 C LIG 1 -6.305 -3.255 0.325 0.00 0.00 +0.136 C ENDBRANCH 20 23 ENDBRANCH 4 17 BRANCH 1 29 ATOM 29 C LIG 1 2.674 -0.507 1.070 0.00 0.00 +0.291 C BRANCH 29 30 ATOM 30 O LIG 1 3.354 -0.502 -0.185 0.00 0.00 -0.485 OA BRANCH 30 36 ATOM 31 C LIG 1 7.406 -2.514 1.914 0.00 0.00 +0.047 C ATOM 32 C LIG 1 6.677 -1.905 0.751 0.00 0.00 -0.005 A ATOM 33 C LIG 1 7.309 -1.747 -0.489 0.00 0.00 +0.124 A ATOM 34 C LIG 1 6.616 -1.231 -1.582 0.00 0.00 +0.049 A ATOM 35 C LIG 1 5.291 -0.825 -1.429 0.00 0.00 +0.049 A ATOM 36 C LIG 1 4.649 -0.941 -0.194 0.00 0.00 +0.122 A ATOM 37 C LIG 1 5.341 -1.488 0.890 0.00 0.00 +0.052 A BRANCH 33 38 ATOM 38 O LIG 1 8.605 -2.163 -0.638 0.00 0.00 -0.481 OA BRANCH 38 39 ATOM 39 C LIG 1 9.507 -1.061 -0.674 0.00 0.00 +0.349 C BRANCH 39 40 ATOM 40 C LIG 1 9.995 -0.680 -2.070 0.00 0.00 +0.343 C ATOM 41 O LIG 1 9.659 -1.217 -3.115 0.00 0.00 -0.247 OA BRANCH 40 42 ATOM 42 O LIG 1 10.874 0.355 -2.053 0.00 0.00 -0.478 OA ATOM 43 H LIG 1 11.074 0.705 -1.165 0.00 0.00 +0.295 HD ENDBRANCH 40 42 ENDBRANCH 39 40 ENDBRANCH 38 39 ENDBRANCH 33 38 ENDBRANCH 30 36 ENDBRANCH 29 30 ENDBRANCH 1 29 TORSDOF 12