REMARK Name = BDB042250 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.187 -0.714 -1.157 0.00 0.00 -0.037 A ATOM 2 C LIG 1 -0.807 -0.432 -0.201 0.00 0.00 +0.009 A ATOM 3 C LIG 1 -1.896 0.432 -0.470 0.00 0.00 -0.037 A ATOM 4 C LIG 1 -1.982 0.987 -1.755 0.00 0.00 +0.004 A ATOM 5 C LIG 1 -1.017 0.713 -2.723 0.00 0.00 +0.001 A ATOM 6 C LIG 1 0.057 -0.121 -2.425 0.00 0.00 +0.004 A ENDROOT BRANCH 1 7 ATOM 7 C LIG 1 1.421 -1.603 -0.858 0.00 0.00 +0.015 C ATOM 8 C LIG 1 1.331 -2.835 -1.798 0.00 0.00 +0.021 C ATOM 9 C LIG 1 1.447 -2.175 0.584 0.00 0.00 +0.021 C BRANCH 7 13 ATOM 10 C LIG 1 5.066 0.801 -1.288 0.00 0.00 +0.121 A ATOM 11 C LIG 1 4.002 1.242 -0.510 0.00 0.00 +0.046 A ATOM 12 C LIG 1 2.851 0.458 -0.380 0.00 0.00 +0.008 A ATOM 13 C LIG 1 2.724 -0.786 -1.028 0.00 0.00 -0.037 A ATOM 14 C LIG 1 3.814 -1.225 -1.794 0.00 0.00 +0.008 A ATOM 15 C LIG 1 4.968 -0.440 -1.917 0.00 0.00 +0.046 A BRANCH 10 16 ATOM 16 O LIG 1 6.246 1.458 -1.491 0.00 0.00 -0.489 OA BRANCH 16 17 ATOM 17 C LIG 1 6.317 2.853 -1.174 0.00 0.00 +0.261 C BRANCH 17 20 ATOM 18 N LIG 1 8.930 2.640 1.657 0.00 0.00 -0.296 NA ATOM 19 C LIG 1 8.299 2.325 0.354 0.00 0.00 +0.119 C ATOM 20 C LIG 1 6.987 3.126 0.184 0.00 0.00 +0.170 C ATOM 21 O LIG 1 6.065 2.827 1.251 0.00 0.00 -0.371 OA ATOM 22 C LIG 1 6.655 3.110 2.525 0.00 0.00 +0.175 C ATOM 23 C LIG 1 7.961 2.326 2.727 0.00 0.00 +0.112 C BRANCH 18 24 ATOM 24 C LIG 1 10.191 1.900 1.863 0.00 0.00 +0.104 C BRANCH 24 30 ATOM 25 C LIG 1 15.228 4.050 1.783 0.00 0.00 +0.025 C ATOM 26 C LIG 1 13.764 3.878 2.185 0.00 0.00 +0.065 C ATOM 27 N LIG 1 12.903 4.528 1.174 0.00 0.00 -0.311 NA ATOM 28 H LIG 1 13.228 4.277 0.245 0.00 0.00 +0.122 HD ATOM 29 C LIG 1 11.529 4.016 1.328 0.00 0.00 +0.101 C ATOM 30 C LIG 1 11.401 2.480 1.068 0.00 0.00 +0.085 C ATOM 31 N LIG 1 12.627 1.694 1.400 0.00 0.00 -0.287 NA ATOM 32 C LIG 1 13.413 2.381 2.449 0.00 0.00 +0.103 C BRANCH 31 33 ATOM 33 C LIG 1 13.417 1.367 0.190 0.00 0.00 +0.181 C BRANCH 33 34 ATOM 34 C LIG 1 14.618 0.442 0.491 0.00 0.00 +0.234 C ATOM 35 N LIG 1 15.729 0.597 -0.338 0.00 0.00 -0.268 N ATOM 36 C LIG 1 16.942 -0.039 -0.198 0.00 0.00 +0.057 A ATOM 37 C LIG 1 17.784 0.268 -1.193 0.00 0.00 +0.048 A ATOM 38 N LIG 1 19.051 -0.239 -1.246 0.00 0.00 -0.324 N ATOM 39 H LIG 1 19.684 0.003 -1.998 0.00 0.00 +0.169 HD ATOM 40 C LIG 1 19.554 -1.092 -0.287 0.00 0.00 +0.253 A ATOM 41 C LIG 1 18.617 -1.455 0.832 0.00 0.00 +0.023 A ATOM 42 O LIG 1 20.706 -1.508 -0.345 0.00 0.00 -0.268 OA ATOM 43 C LIG 1 17.189 1.214 -2.193 0.00 0.00 +0.023 C ATOM 44 C LIG 1 17.086 0.588 -3.587 0.00 0.00 +0.019 C ATOM 45 C LIG 1 17.962 2.538 -2.253 0.00 0.00 +0.019 C ATOM 46 C LIG 1 17.377 -0.917 0.853 0.00 0.00 +0.034 A ATOM 47 C LIG 1 15.779 1.424 -1.568 0.00 0.00 +0.126 C ATOM 48 O LIG 1 14.569 -0.385 1.406 0.00 0.00 -0.274 OA BRANCH 41 49 ATOM 49 C LIG 1 19.143 -2.353 1.913 0.00 0.00 +0.075 C BRANCH 49 50 ATOM 50 C LIG 1 19.055 -3.822 1.561 0.00 0.00 -0.043 A ATOM 51 C LIG 1 20.187 -4.511 1.097 0.00 0.00 +0.007 A ATOM 52 C LIG 1 20.106 -5.866 0.775 0.00 0.00 +0.038 A ATOM 53 C LIG 1 18.893 -6.531 0.907 0.00 0.00 +0.123 A ATOM 54 F LIG 1 18.815 -7.832 0.596 0.00 0.00 -0.205 F ATOM 55 C LIG 1 17.757 -5.866 1.354 0.00 0.00 +0.038 A ATOM 56 C LIG 1 17.837 -4.511 1.681 0.00 0.00 +0.007 A ENDBRANCH 49 50 ENDBRANCH 41 49 ENDBRANCH 33 34 ENDBRANCH 31 33 ENDBRANCH 24 30 ENDBRANCH 18 24 ENDBRANCH 17 20 ENDBRANCH 16 17 ENDBRANCH 10 16 ENDBRANCH 7 13 ENDBRANCH 1 7 BRANCH 3 57 ATOM 57 C LIG 1 -2.930 0.735 0.647 0.00 0.00 +0.015 C ATOM 58 C LIG 1 -3.995 1.778 0.214 0.00 0.00 +0.021 C ATOM 59 C LIG 1 -2.142 1.378 1.821 0.00 0.00 +0.021 C BRANCH 57 60 ATOM 60 C LIG 1 -3.726 -0.517 1.092 0.00 0.00 -0.037 A ATOM 61 C LIG 1 -3.949 -1.593 0.213 0.00 0.00 +0.008 A ATOM 62 C LIG 1 -4.750 -2.683 0.577 0.00 0.00 +0.046 A ATOM 63 C LIG 1 -5.390 -2.700 1.812 0.00 0.00 +0.121 A ATOM 64 C LIG 1 -5.151 -1.667 2.715 0.00 0.00 +0.046 A ATOM 65 C LIG 1 -4.334 -0.588 2.360 0.00 0.00 +0.008 A BRANCH 63 66 ATOM 66 O LIG 1 -6.286 -3.648 2.229 0.00 0.00 -0.489 OA BRANCH 66 67 ATOM 67 C LIG 1 -7.045 -4.310 1.207 0.00 0.00 +0.261 C BRANCH 67 68 ATOM 68 C LIG 1 -7.956 -3.358 0.416 0.00 0.00 +0.170 C ATOM 69 O LIG 1 -8.521 -4.067 -0.703 0.00 0.00 -0.371 OA ATOM 70 C LIG 1 -9.662 -3.394 -1.256 0.00 0.00 +0.175 C ATOM 71 C LIG 1 -9.724 -1.896 -0.895 0.00 0.00 +0.112 C ATOM 72 N LIG 1 -9.851 -1.689 0.560 0.00 0.00 -0.296 NA ATOM 73 C LIG 1 -9.066 -2.731 1.291 0.00 0.00 +0.119 C BRANCH 72 74 ATOM 74 C LIG 1 -9.456 -0.343 1.031 0.00 0.00 +0.104 C BRANCH 74 75 ATOM 75 C LIG 1 -10.149 0.978 0.543 0.00 0.00 +0.085 C ATOM 76 N LIG 1 -11.613 1.136 0.782 0.00 0.00 -0.287 NA ATOM 77 C LIG 1 -12.024 2.534 0.471 0.00 0.00 +0.103 C ATOM 78 C LIG 1 -11.027 3.371 -0.388 0.00 0.00 +0.065 C ATOM 79 C LIG 1 -11.726 4.584 -1.002 0.00 0.00 +0.025 C ATOM 80 N LIG 1 -10.421 2.565 -1.463 0.00 0.00 -0.311 NA ATOM 81 H LIG 1 -11.181 2.197 -2.034 0.00 0.00 +0.122 HD ATOM 82 C LIG 1 -9.686 1.423 -0.879 0.00 0.00 +0.101 C BRANCH 76 83 ATOM 83 C LIG 1 -12.428 0.138 0.056 0.00 0.00 +0.181 C BRANCH 83 84 ATOM 84 C LIG 1 -13.954 0.275 0.281 0.00 0.00 +0.234 C ATOM 85 N LIG 1 -14.751 -0.227 -0.751 0.00 0.00 -0.268 N ATOM 86 C LIG 1 -16.127 -0.202 -0.818 0.00 0.00 +0.057 A ATOM 87 C LIG 1 -16.578 -0.768 -1.943 0.00 0.00 +0.048 A ATOM 88 N LIG 1 -17.911 -0.832 -2.235 0.00 0.00 -0.324 N ATOM 89 H LIG 1 -18.242 -1.244 -3.097 0.00 0.00 +0.169 HD ATOM 90 C LIG 1 -18.881 -0.320 -1.400 0.00 0.00 +0.253 A ATOM 91 C LIG 1 -18.392 0.281 -0.110 0.00 0.00 +0.023 A ATOM 92 O LIG 1 -20.066 -0.345 -1.712 0.00 0.00 -0.268 OA ATOM 93 C LIG 1 -15.480 -1.287 -2.822 0.00 0.00 +0.023 C ATOM 94 C LIG 1 -15.562 -2.805 -3.007 0.00 0.00 +0.019 C ATOM 95 C LIG 1 -15.457 -0.580 -4.183 0.00 0.00 +0.019 C ATOM 96 C LIG 1 -17.063 0.340 0.128 0.00 0.00 +0.034 A ATOM 97 C LIG 1 -14.240 -0.892 -1.973 0.00 0.00 +0.126 C ATOM 98 O LIG 1 -14.415 0.793 1.302 0.00 0.00 -0.274 OA BRANCH 91 99 ATOM 99 C LIG 1 -19.429 0.823 0.830 0.00 0.00 +0.075 C BRANCH 99 100 ATOM 100 C LIG 1 -20.053 -0.243 1.703 0.00 0.00 -0.043 A ATOM 101 C LIG 1 -19.407 -0.675 2.872 0.00 0.00 +0.007 A ATOM 102 C LIG 1 -19.976 -1.670 3.667 0.00 0.00 +0.038 A ATOM 103 C LIG 1 -21.189 -2.236 3.294 0.00 0.00 +0.123 A ATOM 104 F LIG 1 -21.735 -3.191 4.059 0.00 0.00 -0.205 F ATOM 105 C LIG 1 -21.842 -1.830 2.137 0.00 0.00 +0.038 A ATOM 106 C LIG 1 -21.273 -0.836 1.339 0.00 0.00 +0.007 A ENDBRANCH 99 100 ENDBRANCH 91 99 ENDBRANCH 83 84 ENDBRANCH 76 83 ENDBRANCH 74 75 ENDBRANCH 72 74 ENDBRANCH 67 68 ENDBRANCH 66 67 ENDBRANCH 63 66 ENDBRANCH 57 60 ENDBRANCH 3 57 TORSDOF 22