REMARK Name = BDB042261 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.159 -2.247 1.514 0.00 0.00 +0.159 A ATOM 2 C LIG 1 -0.136 -1.285 1.540 0.00 0.00 +0.206 A ATOM 3 F LIG 1 -0.034 -0.481 2.612 0.00 0.00 -0.198 F ATOM 4 C LIG 1 0.779 -1.130 0.486 0.00 0.00 +0.159 A ATOM 5 C LIG 1 0.660 -1.969 -0.618 0.00 0.00 +0.049 A ATOM 6 C LIG 1 -0.354 -2.931 -0.663 0.00 0.00 +0.007 A ATOM 7 C LIG 1 -1.259 -3.075 0.397 0.00 0.00 +0.049 A ENDROOT BRANCH 4 8 ATOM 8 O LIG 1 1.713 -0.150 0.667 0.00 0.00 -0.486 OA BRANCH 8 9 ATOM 9 C LIG 1 2.683 0.122 -0.349 0.00 0.00 +0.262 C BRANCH 9 10 ATOM 10 C LIG 1 3.979 -0.653 -0.075 0.00 0.00 +0.170 C ATOM 11 O LIG 1 3.806 -2.026 -0.490 0.00 0.00 -0.371 OA ATOM 12 C LIG 1 4.997 -2.783 -0.245 0.00 0.00 +0.175 C ATOM 13 C LIG 1 6.194 -2.181 -0.999 0.00 0.00 +0.112 C ATOM 14 N LIG 1 6.440 -0.753 -0.693 0.00 0.00 -0.296 NA ATOM 15 C LIG 1 5.160 -0.022 -0.849 0.00 0.00 +0.119 C BRANCH 14 16 ATOM 16 C LIG 1 7.065 -0.580 0.637 0.00 0.00 +0.104 C BRANCH 16 17 ATOM 17 C LIG 1 7.566 0.865 0.986 0.00 0.00 +0.085 C ATOM 18 N LIG 1 8.278 1.603 -0.087 0.00 0.00 -0.287 NA ATOM 19 C LIG 1 8.603 2.974 0.374 0.00 0.00 +0.103 C ATOM 20 C LIG 1 8.868 3.173 1.898 0.00 0.00 +0.065 C ATOM 21 C LIG 1 7.674 3.808 2.623 0.00 0.00 +0.025 C ATOM 22 N LIG 1 9.285 1.941 2.590 0.00 0.00 -0.311 NA ATOM 23 H LIG 1 10.200 1.681 2.225 0.00 0.00 +0.122 HD ATOM 24 C LIG 1 8.349 0.828 2.339 0.00 0.00 +0.101 C BRANCH 18 25 ATOM 25 C LIG 1 9.450 0.869 -0.608 0.00 0.00 +0.181 C BRANCH 25 26 ATOM 26 C LIG 1 10.062 1.466 -1.888 0.00 0.00 +0.234 C ATOM 27 N LIG 1 11.220 0.875 -2.395 0.00 0.00 -0.268 N ATOM 28 C LIG 1 11.963 -0.228 -2.037 0.00 0.00 +0.057 A ATOM 29 C LIG 1 13.057 -0.339 -2.801 0.00 0.00 +0.048 A ATOM 30 N LIG 1 13.979 -1.330 -2.616 0.00 0.00 -0.324 N ATOM 31 H LIG 1 14.812 -1.380 -3.189 0.00 0.00 +0.169 HD ATOM 32 C LIG 1 13.868 -2.275 -1.623 0.00 0.00 +0.253 A ATOM 33 C LIG 1 12.628 -2.199 -0.780 0.00 0.00 +0.023 A ATOM 34 O LIG 1 14.729 -3.133 -1.449 0.00 0.00 -0.268 OA ATOM 35 C LIG 1 13.163 0.725 -3.852 0.00 0.00 +0.023 C ATOM 36 C LIG 1 13.128 0.134 -5.266 0.00 0.00 +0.019 C ATOM 37 C LIG 1 14.412 1.589 -3.662 0.00 0.00 +0.019 C ATOM 38 C LIG 1 11.731 -1.221 -1.021 0.00 0.00 +0.034 A ATOM 39 C LIG 1 11.871 1.528 -3.554 0.00 0.00 +0.126 C ATOM 40 O LIG 1 9.580 2.455 -2.454 0.00 0.00 -0.274 OA BRANCH 33 41 ATOM 41 C LIG 1 12.423 -3.264 0.262 0.00 0.00 +0.075 C BRANCH 41 42 ATOM 42 C LIG 1 12.771 -2.795 1.657 0.00 0.00 -0.043 A ATOM 43 C LIG 1 11.772 -2.319 2.522 0.00 0.00 +0.007 A ATOM 44 C LIG 1 12.108 -1.857 3.795 0.00 0.00 +0.038 A ATOM 45 C LIG 1 13.437 -1.864 4.202 0.00 0.00 +0.123 A ATOM 46 F LIG 1 13.753 -1.413 5.422 0.00 0.00 -0.205 F ATOM 47 C LIG 1 14.438 -2.329 3.357 0.00 0.00 +0.038 A ATOM 48 C LIG 1 14.109 -2.796 2.084 0.00 0.00 +0.007 A ENDBRANCH 41 42 ENDBRANCH 33 41 ENDBRANCH 25 26 ENDBRANCH 18 25 ENDBRANCH 16 17 ENDBRANCH 14 16 ENDBRANCH 9 10 ENDBRANCH 8 9 ENDBRANCH 4 8 BRANCH 1 49 ATOM 49 O LIG 1 -1.958 -2.285 2.626 0.00 0.00 -0.486 OA BRANCH 49 50 ATOM 50 C LIG 1 -3.213 -2.978 2.608 0.00 0.00 +0.262 C BRANCH 50 53 ATOM 51 N LIG 1 -5.433 -0.169 1.151 0.00 0.00 -0.296 NA ATOM 52 C LIG 1 -4.323 -1.143 1.207 0.00 0.00 +0.119 C ATOM 53 C LIG 1 -4.401 -2.005 2.489 0.00 0.00 +0.170 C ATOM 54 O LIG 1 -4.504 -1.236 3.708 0.00 0.00 -0.371 OA ATOM 55 C LIG 1 -4.465 0.170 3.483 0.00 0.00 +0.175 C ATOM 56 C LIG 1 -5.479 0.612 2.407 0.00 0.00 +0.112 C BRANCH 51 57 ATOM 57 C LIG 1 -5.292 0.684 -0.049 0.00 0.00 +0.104 C BRANCH 57 63 ATOM 58 C LIG 1 -8.193 1.941 -3.804 0.00 0.00 +0.025 C ATOM 59 C LIG 1 -7.079 1.056 -3.230 0.00 0.00 +0.065 C ATOM 60 N LIG 1 -5.903 1.870 -2.851 0.00 0.00 -0.311 NA ATOM 61 H LIG 1 -5.718 2.564 -3.572 0.00 0.00 +0.122 HD ATOM 62 C LIG 1 -6.120 2.549 -1.563 0.00 0.00 +0.101 C ATOM 63 C LIG 1 -6.529 1.581 -0.410 0.00 0.00 +0.085 C ATOM 64 N LIG 1 -7.794 0.912 -0.810 0.00 0.00 -0.287 NA ATOM 65 C LIG 1 -7.611 0.166 -2.070 0.00 0.00 +0.103 C BRANCH 64 66 ATOM 66 C LIG 1 -8.377 0.064 0.245 0.00 0.00 +0.181 C BRANCH 66 67 ATOM 67 C LIG 1 -9.868 -0.206 -0.042 0.00 0.00 +0.234 C ATOM 68 N LIG 1 -10.739 0.872 0.095 0.00 0.00 -0.268 N ATOM 69 C LIG 1 -12.091 0.879 -0.162 0.00 0.00 +0.057 A ATOM 70 C LIG 1 -12.629 2.086 0.051 0.00 0.00 +0.048 A ATOM 71 N LIG 1 -13.954 2.333 -0.170 0.00 0.00 -0.324 N ATOM 72 H LIG 1 -14.346 3.255 -0.029 0.00 0.00 +0.169 HD ATOM 73 C LIG 1 -14.826 1.369 -0.626 0.00 0.00 +0.253 A ATOM 74 C LIG 1 -14.248 -0.008 -0.811 0.00 0.00 +0.023 A ATOM 75 O LIG 1 -15.994 1.639 -0.886 0.00 0.00 -0.268 OA ATOM 76 C LIG 1 -11.631 3.096 0.528 0.00 0.00 +0.023 C ATOM 77 C LIG 1 -11.951 3.567 1.951 0.00 0.00 +0.019 C ATOM 78 C LIG 1 -11.513 4.291 -0.424 0.00 0.00 +0.019 C ATOM 79 C LIG 1 -12.927 -0.202 -0.606 0.00 0.00 +0.034 A ATOM 80 C LIG 1 -10.337 2.238 0.505 0.00 0.00 +0.126 C ATOM 81 O LIG 1 -10.223 -1.341 -0.374 0.00 0.00 -0.274 OA BRANCH 74 82 ATOM 82 C LIG 1 -15.189 -1.093 -1.248 0.00 0.00 +0.075 C BRANCH 82 83 ATOM 83 C LIG 1 -16.023 -1.637 -0.107 0.00 0.00 -0.043 A ATOM 84 C LIG 1 -15.478 -2.569 0.789 0.00 0.00 +0.007 A ATOM 85 C LIG 1 -16.242 -3.053 1.851 0.00 0.00 +0.038 A ATOM 86 C LIG 1 -17.545 -2.600 2.021 0.00 0.00 +0.123 A ATOM 87 F LIG 1 -18.276 -3.066 3.042 0.00 0.00 -0.205 F ATOM 88 C LIG 1 -18.103 -1.675 1.149 0.00 0.00 +0.038 A ATOM 89 C LIG 1 -17.342 -1.194 0.084 0.00 0.00 +0.007 A ENDBRANCH 82 83 ENDBRANCH 74 82 ENDBRANCH 66 67 ENDBRANCH 64 66 ENDBRANCH 57 63 ENDBRANCH 51 57 ENDBRANCH 50 53 ENDBRANCH 49 50 ENDBRANCH 1 49 TORSDOF 18