REMARK Name = BDB058381 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.981 2.674 -0.706 0.00 0.00 +0.169 C ENDROOT BRANCH 1 4 ATOM 2 N LIG 1 2.947 1.324 -0.130 0.00 0.00 -0.302 N ATOM 3 H LIG 1 2.462 0.592 -0.661 0.00 0.00 +0.150 HD ATOM 4 C LIG 1 2.303 2.523 0.071 0.00 0.00 +0.234 C ATOM 5 O LIG 1 2.746 3.392 0.821 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 4.125 0.932 0.631 0.00 0.00 +0.160 C BRANCH 6 7 ATOM 7 C LIG 1 4.935 -0.068 -0.223 0.00 0.00 +0.238 C ATOM 8 N LIG 1 6.306 0.068 -0.057 0.00 0.00 -0.284 N ATOM 9 H LIG 1 6.625 0.840 0.514 0.00 0.00 +0.155 HD ATOM 10 O LIG 1 4.371 -0.902 -0.926 0.00 0.00 -0.273 OA BRANCH 8 11 ATOM 11 C LIG 1 7.323 -0.714 -0.645 0.00 0.00 +0.033 A ATOM 12 C LIG 1 8.647 -0.364 -0.352 0.00 0.00 +0.024 A ATOM 13 C LIG 1 9.716 -1.090 -0.890 0.00 0.00 +0.014 A ATOM 14 C LIG 1 9.480 -2.187 -1.730 0.00 0.00 +0.055 A ATOM 15 C LIG 1 8.155 -2.528 -2.029 0.00 0.00 +0.014 A ATOM 16 C LIG 1 7.087 -1.801 -1.488 0.00 0.00 +0.024 A BRANCH 14 17 ATOM 17 C LIG 1 10.629 -2.959 -2.332 0.00 0.00 +0.417 C ATOM 18 F LIG 1 11.032 -2.442 -3.525 0.00 0.00 -0.166 F ATOM 19 F LIG 1 11.736 -2.970 -1.538 0.00 0.00 -0.166 F ATOM 20 F LIG 1 10.331 -4.266 -2.570 0.00 0.00 -0.166 F ENDBRANCH 14 17 ENDBRANCH 8 11 ENDBRANCH 6 7 BRANCH 6 21 ATOM 21 C LIG 1 3.703 0.299 1.964 0.00 0.00 +0.043 C BRANCH 21 22 ATOM 22 C LIG 1 4.870 0.089 2.926 0.00 0.00 +0.123 C BRANCH 22 24 ATOM 23 O LIG 1 3.275 -0.794 4.558 0.00 0.00 -0.251 OA ATOM 24 C LIG 1 4.394 -0.412 4.263 0.00 0.00 +0.305 C BRANCH 24 25 ATOM 25 O LIG 1 5.387 -0.423 5.173 0.00 0.00 -0.481 OA ATOM 26 H LIG 1 4.964 -0.775 5.985 0.00 0.00 +0.295 HD ENDBRANCH 24 25 ENDBRANCH 22 24 ENDBRANCH 21 22 ENDBRANCH 6 21 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 27 ATOM 27 N LIG 1 -0.018 1.790 -0.109 0.00 0.00 -0.302 N ATOM 28 H LIG 1 -0.698 2.175 0.550 0.00 0.00 +0.150 HD ATOM 29 C LIG 1 -0.126 0.454 -0.419 0.00 0.00 +0.234 C ATOM 30 O LIG 1 0.728 -0.133 -1.078 0.00 0.00 -0.274 OA BRANCH 29 31 ATOM 31 C LIG 1 -1.346 -0.240 0.218 0.00 0.00 +0.163 C BRANCH 31 32 ATOM 32 N LIG 1 -2.583 0.439 -0.184 0.00 0.00 -0.299 N ATOM 33 H LIG 1 -3.022 0.140 -1.046 0.00 0.00 +0.150 HD ATOM 34 C LIG 1 -3.086 1.548 0.441 0.00 0.00 +0.261 C ATOM 35 O LIG 1 -2.409 2.227 1.209 0.00 0.00 -0.269 OA BRANCH 34 36 ATOM 36 C LIG 1 -4.452 1.833 0.083 0.00 0.00 +0.103 A ATOM 37 N LIG 1 -5.402 0.867 -0.182 0.00 0.00 -0.351 N ATOM 38 H LIG 1 -5.239 -0.130 -0.122 0.00 0.00 +0.166 HD ATOM 39 C LIG 1 -6.614 1.440 -0.479 0.00 0.00 +0.047 A ATOM 40 C LIG 1 -6.447 2.821 -0.384 0.00 0.00 +0.002 A ATOM 41 C LIG 1 -7.549 3.658 -0.643 0.00 0.00 +0.030 A ATOM 42 C LIG 1 -8.773 3.074 -0.985 0.00 0.00 +0.042 A ATOM 43 C LIG 1 -8.917 1.690 -1.067 0.00 0.00 +0.022 A ATOM 44 CL LIG 1 -10.131 4.085 -1.305 0.00 0.00 -0.084 Cl ATOM 45 C LIG 1 -7.835 0.842 -0.813 0.00 0.00 +0.027 A ATOM 46 C LIG 1 -5.096 3.053 -0.007 0.00 0.00 +0.041 A ENDBRANCH 34 36 ENDBRANCH 31 32 BRANCH 31 47 ATOM 47 C LIG 1 -1.396 -1.735 -0.161 0.00 0.00 +0.067 C BRANCH 47 48 ATOM 48 C LIG 1 -2.712 -2.375 0.234 0.00 0.00 -0.045 A ATOM 49 C LIG 1 -3.674 -2.668 -0.747 0.00 0.00 +0.012 A ATOM 50 C LIG 1 -4.955 -3.121 -0.396 0.00 0.00 -0.018 A ATOM 51 C LIG 1 -5.272 -3.308 0.968 0.00 0.00 -0.018 A ATOM 52 C LIG 1 -6.560 -3.742 1.320 0.00 0.00 +0.008 A ATOM 53 C LIG 1 -7.523 -3.986 0.340 0.00 0.00 +0.001 A ATOM 54 C LIG 1 -7.210 -3.804 -1.004 0.00 0.00 +0.001 A ATOM 55 C LIG 1 -4.294 -3.051 1.941 0.00 0.00 +0.009 A ATOM 56 C LIG 1 -5.934 -3.376 -1.371 0.00 0.00 +0.008 A ATOM 57 C LIG 1 -3.027 -2.587 1.579 0.00 0.00 +0.004 A ENDBRANCH 47 48 ENDBRANCH 31 47 ENDBRANCH 29 31 ENDBRANCH 1 27 BRANCH 1 58 ATOM 58 C LIG 1 0.520 4.131 -0.664 0.00 0.00 +0.152 C BRANCH 58 59 ATOM 59 C LIG 1 -0.550 4.403 -1.686 0.00 0.00 +0.307 C ATOM 60 O LIG 1 -0.845 3.670 -2.616 0.00 0.00 -0.251 OA BRANCH 59 61 ATOM 61 O LIG 1 -1.162 5.595 -1.490 0.00 0.00 -0.481 OA ATOM 62 H LIG 1 -0.833 6.090 -0.715 0.00 0.00 +0.295 HD ENDBRANCH 59 61 ENDBRANCH 58 59 ENDBRANCH 1 58 TORSDOF 18