REMARK Name = BDB021825 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.670 0.666 1.015 0.00 0.00 -0.278 N ATOM 2 C LIG 1 -1.531 2.041 1.238 0.00 0.00 +0.307 C ATOM 3 N LIG 1 -0.331 2.582 0.840 0.00 0.00 -0.269 N ATOM 4 H LIG 1 0.361 1.934 0.519 0.00 0.00 +0.156 HD ATOM 5 O LIG 1 -2.441 2.696 1.741 0.00 0.00 -0.252 OA ENDROOT BRANCH 1 6 ATOM 6 C LIG 1 -0.698 -0.263 0.388 0.00 0.00 +0.080 C ATOM 7 C LIG 1 -0.348 0.091 -1.067 0.00 0.00 +0.038 C ATOM 8 C LIG 1 1.129 -0.149 -1.386 0.00 0.00 +0.086 C ATOM 9 N LIG 1 1.554 -1.436 -0.853 0.00 0.00 -0.300 NA ATOM 10 C LIG 1 1.446 -1.566 0.602 0.00 0.00 +0.086 C ATOM 11 C LIG 1 0.531 -0.531 1.261 0.00 0.00 +0.038 C BRANCH 9 12 ATOM 12 C LIG 1 2.781 -2.015 -1.420 0.00 0.00 +0.054 C ATOM 13 C LIG 1 2.414 -2.699 -2.745 0.00 0.00 +0.024 C BRANCH 12 14 ATOM 14 C LIG 1 3.963 -1.046 -1.661 0.00 0.00 +0.018 C BRANCH 14 15 ATOM 15 C LIG 1 4.586 -0.417 -0.411 0.00 0.00 -0.002 C ATOM 16 C LIG 1 5.325 -1.425 0.459 0.00 0.00 +0.004 C ENDBRANCH 14 15 ENDBRANCH 12 14 ENDBRANCH 9 12 ENDBRANCH 1 6 BRANCH 3 17 ATOM 17 C LIG 1 0.071 3.933 0.858 0.00 0.00 +0.035 A ATOM 18 C LIG 1 1.380 4.211 0.440 0.00 0.00 +0.035 A ATOM 19 C LIG 1 1.877 5.527 0.413 0.00 0.00 +0.057 A ATOM 20 C LIG 1 1.033 6.578 0.791 0.00 0.00 +0.012 A ATOM 21 C LIG 1 -0.268 6.308 1.216 0.00 0.00 +0.002 A ATOM 22 C LIG 1 -0.744 4.994 1.248 0.00 0.00 +0.023 A BRANCH 19 23 ATOM 23 C LIG 1 3.286 5.798 -0.047 0.00 0.00 +0.417 C ATOM 24 F LIG 1 4.135 4.760 0.204 0.00 0.00 -0.166 F ATOM 25 F LIG 1 3.847 6.888 0.545 0.00 0.00 -0.166 F ATOM 26 F LIG 1 3.359 6.019 -1.388 0.00 0.00 -0.166 F ENDBRANCH 19 23 ENDBRANCH 3 17 BRANCH 1 27 ATOM 27 C LIG 1 -2.941 0.055 1.439 0.00 0.00 +0.145 C BRANCH 27 29 ATOM 28 C LIG 1 -4.418 -1.599 0.127 0.00 0.00 -0.026 A ATOM 29 C LIG 1 -3.837 -0.320 0.268 0.00 0.00 -0.025 A ATOM 30 C LIG 1 -4.141 0.668 -0.689 0.00 0.00 +0.005 A ATOM 31 C LIG 1 -4.954 0.390 -1.786 0.00 0.00 +0.000 A ATOM 32 C LIG 1 -5.490 -0.882 -1.944 0.00 0.00 +0.000 A ATOM 33 C LIG 1 -5.228 -1.866 -0.994 0.00 0.00 +0.005 A BRANCH 28 34 ATOM 34 C LIG 1 -4.181 -2.714 1.116 0.00 0.00 +0.140 C BRANCH 34 36 ATOM 35 C LIG 1 -2.295 -4.080 1.856 0.00 0.00 +0.237 C ATOM 36 N LIG 1 -2.905 -3.340 0.884 0.00 0.00 -0.308 N ATOM 37 H LIG 1 -2.573 -3.376 -0.068 0.00 0.00 +0.149 HD ATOM 38 O LIG 1 -2.679 -4.138 3.019 0.00 0.00 -0.271 OA BRANCH 35 40 ATOM 39 C LIG 1 -0.677 -5.103 0.200 0.00 0.00 +0.013 C ATOM 40 C LIG 1 -1.079 -4.831 1.449 0.00 0.00 +0.059 C ENDBRANCH 35 40 ENDBRANCH 34 36 ENDBRANCH 28 34 ENDBRANCH 27 29 ENDBRANCH 1 27 TORSDOF 11