REMARK Name = BDB058369 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.309 -1.327 1.247 0.00 0.00 -0.302 N ATOM 2 H LIG 1 -0.546 -1.552 0.279 0.00 0.00 +0.150 HD ATOM 3 C LIG 1 0.895 -0.669 1.387 0.00 0.00 +0.234 C ATOM 4 O LIG 1 1.185 0.035 2.355 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 1.929 -0.948 0.271 0.00 0.00 +0.163 C BRANCH 5 6 ATOM 6 N LIG 1 3.005 0.029 0.462 0.00 0.00 -0.299 N ATOM 7 H LIG 1 3.015 0.451 1.382 0.00 0.00 +0.150 HD ATOM 8 C LIG 1 3.510 0.756 -0.592 0.00 0.00 +0.261 C ATOM 9 O LIG 1 3.185 0.551 -1.757 0.00 0.00 -0.269 OA BRANCH 8 10 ATOM 10 C LIG 1 4.436 1.804 -0.214 0.00 0.00 +0.103 A ATOM 11 N LIG 1 5.052 1.948 1.010 0.00 0.00 -0.351 N ATOM 12 H LIG 1 4.939 1.314 1.788 0.00 0.00 +0.166 HD ATOM 13 C LIG 1 5.873 3.052 1.026 0.00 0.00 +0.047 A ATOM 14 C LIG 1 5.805 3.629 -0.240 0.00 0.00 +0.002 A ATOM 15 C LIG 1 6.566 4.784 -0.505 0.00 0.00 +0.030 A ATOM 16 C LIG 1 7.363 5.314 0.514 0.00 0.00 +0.042 A ATOM 17 C LIG 1 7.415 4.720 1.773 0.00 0.00 +0.022 A ATOM 18 CL LIG 1 8.297 6.728 0.204 0.00 0.00 -0.084 Cl ATOM 19 C LIG 1 6.668 3.571 2.054 0.00 0.00 +0.027 A ATOM 20 C LIG 1 4.913 2.835 -1.008 0.00 0.00 +0.041 A ENDBRANCH 8 10 ENDBRANCH 5 6 BRANCH 5 21 ATOM 21 C LIG 1 2.433 -2.394 0.408 0.00 0.00 +0.067 C BRANCH 21 22 ATOM 22 C LIG 1 3.442 -2.808 -0.638 0.00 0.00 -0.045 A ATOM 23 C LIG 1 3.083 -2.871 -1.990 0.00 0.00 +0.004 A ATOM 24 C LIG 1 4.018 -3.249 -2.957 0.00 0.00 +0.012 A ATOM 25 C LIG 1 5.332 -3.571 -2.590 0.00 0.00 +0.055 A ATOM 26 C LIG 1 5.685 -3.524 -1.234 0.00 0.00 +0.012 A ATOM 27 C LIG 1 4.750 -3.144 -0.268 0.00 0.00 +0.004 A BRANCH 25 28 ATOM 28 C LIG 1 6.339 -3.996 -3.628 0.00 0.00 +0.417 C ATOM 29 F LIG 1 7.608 -3.591 -3.339 0.00 0.00 -0.166 F ATOM 30 F LIG 1 6.404 -5.351 -3.759 0.00 0.00 -0.166 F ATOM 31 F LIG 1 6.072 -3.515 -4.875 0.00 0.00 -0.166 F ENDBRANCH 25 28 ENDBRANCH 21 22 ENDBRANCH 5 21 ENDBRANCH 3 5 BRANCH 1 32 ATOM 32 C LIG 1 -1.478 -1.126 2.125 0.00 0.00 +0.169 C BRANCH 32 35 ATOM 33 N LIG 1 -3.270 -0.456 0.599 0.00 0.00 -0.302 N ATOM 34 H LIG 1 -3.515 -1.444 0.578 0.00 0.00 +0.150 HD ATOM 35 C LIG 1 -2.340 -0.003 1.510 0.00 0.00 +0.234 C ATOM 36 O LIG 1 -2.139 1.196 1.689 0.00 0.00 -0.274 OA BRANCH 33 37 ATOM 37 C LIG 1 -4.179 0.430 -0.114 0.00 0.00 +0.160 C BRANCH 37 38 ATOM 38 C LIG 1 -5.561 -0.266 -0.164 0.00 0.00 +0.238 C ATOM 39 N LIG 1 -6.597 0.611 -0.444 0.00 0.00 -0.284 N ATOM 40 H LIG 1 -6.365 1.594 -0.505 0.00 0.00 +0.155 HD ATOM 41 O LIG 1 -5.652 -1.482 -0.002 0.00 0.00 -0.273 OA BRANCH 39 42 ATOM 42 C LIG 1 -7.964 0.301 -0.607 0.00 0.00 +0.033 A ATOM 43 C LIG 1 -8.835 1.371 -0.853 0.00 0.00 +0.023 A ATOM 44 C LIG 1 -10.204 1.151 -1.030 0.00 0.00 +0.002 A ATOM 45 C LIG 1 -10.715 -0.142 -0.964 0.00 0.00 +0.000 A ATOM 46 C LIG 1 -9.857 -1.211 -0.720 0.00 0.00 +0.002 A ATOM 47 C LIG 1 -8.487 -0.992 -0.543 0.00 0.00 +0.023 A ENDBRANCH 39 42 ENDBRANCH 37 38 BRANCH 37 48 ATOM 48 C LIG 1 -3.697 0.719 -1.546 0.00 0.00 +0.043 C BRANCH 48 49 ATOM 49 C LIG 1 -2.382 1.500 -1.612 0.00 0.00 +0.123 C BRANCH 49 51 ATOM 50 O LIG 1 -1.098 -0.566 -1.490 0.00 0.00 -0.251 OA ATOM 51 C LIG 1 -1.169 0.645 -1.326 0.00 0.00 +0.305 C BRANCH 51 52 ATOM 52 O LIG 1 -0.121 1.351 -0.852 0.00 0.00 -0.481 OA ATOM 53 H LIG 1 -0.306 2.297 -0.689 0.00 0.00 +0.295 HD ENDBRANCH 51 52 ENDBRANCH 49 51 ENDBRANCH 48 49 ENDBRANCH 37 48 ENDBRANCH 33 37 ENDBRANCH 32 35 BRANCH 32 54 ATOM 54 C LIG 1 -1.167 -0.836 3.593 0.00 0.00 +0.152 C BRANCH 54 55 ATOM 55 C LIG 1 -2.400 -1.035 4.422 0.00 0.00 +0.307 C ATOM 56 O LIG 1 -3.518 -1.311 4.021 0.00 0.00 -0.251 OA BRANCH 55 57 ATOM 57 O LIG 1 -2.163 -0.878 5.738 0.00 0.00 -0.481 OA ATOM 58 H LIG 1 -3.033 -1.016 6.167 0.00 0.00 +0.295 HD ENDBRANCH 55 57 ENDBRANCH 54 55 ENDBRANCH 32 54 ENDBRANCH 1 32 TORSDOF 18