REMARK Name = BDB026215 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.625 -0.899 -0.137 0.00 0.00 +0.054 A ATOM 2 C LIG 1 0.113 0.159 0.454 0.00 0.00 +0.056 A ATOM 3 C LIG 1 1.449 -0.021 0.816 0.00 0.00 +0.036 A ATOM 4 C LIG 1 2.069 -1.259 0.590 0.00 0.00 +0.016 A ATOM 5 C LIG 1 1.333 -2.300 0.012 0.00 0.00 +0.133 A ATOM 6 F LIG 1 1.910 -3.491 -0.216 0.00 0.00 -0.205 F ATOM 7 C LIG 1 -0.001 -2.132 -0.348 0.00 0.00 +0.064 A ENDROOT BRANCH 1 15 ATOM 8 C LIG 1 -3.956 -2.083 -2.956 0.00 0.00 +0.026 C ATOM 9 C LIG 1 -3.675 -0.688 -2.383 0.00 0.00 +0.071 C ATOM 10 N LIG 1 -4.604 -0.287 -1.316 0.00 0.00 -0.297 NA ATOM 11 C LIG 1 -5.983 -0.102 -1.730 0.00 0.00 +0.105 C ATOM 12 C LIG 1 -4.391 -0.958 -0.013 0.00 0.00 +0.071 C ATOM 13 C LIG 1 -5.398 -2.068 0.326 0.00 0.00 +0.026 C ATOM 14 C LIG 1 -2.945 -1.513 0.190 0.00 0.00 +0.123 C ATOM 15 N LIG 1 -1.971 -0.649 -0.495 0.00 0.00 -0.325 N ATOM 16 C LIG 1 -2.174 -0.555 -1.961 0.00 0.00 +0.123 C ENDBRANCH 1 15 BRANCH 4 17 ATOM 17 C LIG 1 3.479 -1.458 0.956 0.00 0.00 -0.024 C ATOM 18 C LIG 1 4.493 -1.192 -0.138 0.00 0.00 +0.142 C ATOM 19 N LIG 1 5.878 -1.228 0.371 0.00 0.00 -0.305 N ATOM 20 C LIG 1 6.148 -2.257 1.382 0.00 0.00 +0.111 C ATOM 21 C LIG 1 5.214 -2.099 2.593 0.00 0.00 +0.046 C ATOM 22 C LIG 1 3.790 -1.853 2.203 0.00 0.00 -0.020 C BRANCH 19 23 ATOM 23 C LIG 1 6.838 -0.894 -0.549 0.00 0.00 +0.162 A ATOM 24 S LIG 1 8.549 -1.049 -0.270 0.00 0.00 -0.059 S ATOM 25 C LIG 1 8.881 -0.383 -1.807 0.00 0.00 +0.087 A ATOM 26 C LIG 1 7.698 -0.095 -2.443 0.00 0.00 +0.149 A ATOM 27 N LIG 1 6.551 -0.391 -1.734 0.00 0.00 -0.214 NA BRANCH 26 28 ATOM 28 C LIG 1 7.593 0.490 -3.748 0.00 0.00 +0.120 C ATOM 29 N LIG 1 7.545 0.967 -4.807 0.00 0.00 -0.189 NA ENDBRANCH 26 28 ENDBRANCH 19 23 ENDBRANCH 4 17 BRANCH 2 30 ATOM 30 N LIG 1 -0.609 1.357 0.637 0.00 0.00 -0.280 N ATOM 31 H LIG 1 -1.573 1.261 0.312 0.00 0.00 +0.155 HD ATOM 32 C LIG 1 -0.173 2.549 1.154 0.00 0.00 +0.250 C ATOM 33 O LIG 1 0.953 2.830 1.544 0.00 0.00 -0.270 OA BRANCH 32 34 ATOM 34 C LIG 1 -1.242 3.587 1.154 0.00 0.00 +0.065 A ATOM 35 C LIG 1 -2.439 3.524 1.988 0.00 0.00 +0.073 A ATOM 36 C LIG 1 -3.352 4.514 1.900 0.00 0.00 +0.083 A ATOM 37 C LIG 1 -3.148 5.654 0.971 0.00 0.00 +0.249 A ATOM 38 O LIG 1 -3.979 6.547 0.875 0.00 0.00 -0.268 OA ATOM 39 N LIG 1 -1.980 5.634 0.249 0.00 0.00 -0.328 N ATOM 40 H LIG 1 -1.831 6.420 -0.373 0.00 0.00 +0.168 HD ATOM 41 C LIG 1 -1.044 4.633 0.334 0.00 0.00 +0.099 A BRANCH 35 42 ATOM 42 C LIG 1 -2.602 2.385 2.947 0.00 0.00 +0.418 C ATOM 43 F LIG 1 -1.505 2.193 3.720 0.00 0.00 -0.166 F ATOM 44 F LIG 1 -2.855 1.218 2.302 0.00 0.00 -0.166 F ATOM 45 F LIG 1 -3.643 2.578 3.801 0.00 0.00 -0.166 F ENDBRANCH 35 42 ENDBRANCH 32 34 ENDBRANCH 2 30 TORSDOF 7