REMARK Name = BDB063293 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.282 -1.672 -6.190 0.00 0.00 +0.028 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -0.045 -1.919 -5.468 0.00 0.00 +0.008 C BRANCH 2 3 ATOM 3 C LIG 1 -1.169 -2.414 -6.380 0.00 0.00 +0.059 C BRANCH 3 7 ATOM 4 N LIG 1 -4.258 -2.777 -4.509 0.00 0.00 -0.249 N ATOM 5 N LIG 1 -3.957 -4.052 -4.811 0.00 0.00 -0.065 NA ATOM 6 N LIG 1 -2.819 -4.044 -5.491 0.00 0.00 -0.135 NA ATOM 7 C LIG 1 -2.405 -2.744 -5.622 0.00 0.00 +0.083 A ATOM 8 C LIG 1 -3.312 -1.919 -4.993 0.00 0.00 +0.133 A BRANCH 4 9 ATOM 9 C LIG 1 -5.526 -2.460 -3.889 0.00 0.00 +0.173 C BRANCH 9 10 ATOM 10 C LIG 1 -5.513 -2.632 -2.376 0.00 0.00 +0.183 C BRANCH 10 11 ATOM 11 O LIG 1 -4.927 -1.480 -1.761 0.00 0.00 -0.376 OA BRANCH 11 12 ATOM 12 C LIG 1 -5.170 -1.455 -0.350 0.00 0.00 +0.188 C BRANCH 12 13 ATOM 13 C LIG 1 -4.301 -0.384 0.298 0.00 0.00 +0.188 C BRANCH 13 14 ATOM 14 O LIG 1 -4.755 -0.110 1.624 0.00 0.00 -0.375 OA BRANCH 14 15 ATOM 15 C LIG 1 -3.874 0.804 2.285 0.00 0.00 +0.188 C BRANCH 15 16 ATOM 16 C LIG 1 -4.418 1.152 3.667 0.00 0.00 +0.188 C BRANCH 16 17 ATOM 17 O LIG 1 -3.436 1.899 4.395 0.00 0.00 -0.375 OA BRANCH 17 18 ATOM 18 C LIG 1 -2.898 1.156 5.492 0.00 0.00 +0.188 C BRANCH 18 19 ATOM 19 C LIG 1 -1.750 1.931 6.151 0.00 0.00 +0.188 C BRANCH 19 20 ATOM 20 O LIG 1 -2.229 3.064 6.879 0.00 0.00 -0.375 OA BRANCH 20 21 ATOM 21 C LIG 1 -2.336 4.244 6.080 0.00 0.00 +0.188 C BRANCH 21 22 ATOM 22 C LIG 1 -3.733 4.845 6.207 0.00 0.00 +0.188 C BRANCH 22 23 ATOM 23 O LIG 1 -3.772 6.082 5.498 0.00 0.00 -0.375 OA BRANCH 23 24 ATOM 24 C LIG 1 -5.000 6.791 5.648 0.00 0.00 +0.188 C BRANCH 24 25 ATOM 25 C LIG 1 -6.189 6.099 4.981 0.00 0.00 +0.188 C BRANCH 25 26 ATOM 26 O LIG 1 -7.276 7.024 4.880 0.00 0.00 -0.377 OA BRANCH 26 27 ATOM 27 C LIG 1 -8.475 6.436 4.354 0.00 0.00 +0.169 C BRANCH 27 28 ATOM 28 C LIG 1 -8.376 6.182 2.852 0.00 0.00 +0.124 C BRANCH 28 33 ATOM 29 N LIG 1 -5.573 4.172 -0.630 0.00 0.00 -0.326 N ATOM 30 C LIG 1 -6.508 3.035 -0.484 0.00 0.00 +0.124 C ATOM 31 C LIG 1 -7.216 3.114 0.881 0.00 0.00 +0.126 C ATOM 32 N LIG 1 -7.745 4.454 1.187 0.00 0.00 -0.298 N ATOM 33 C LIG 1 -8.040 4.741 2.513 0.00 0.00 +0.218 C ATOM 34 O LIG 1 -8.045 3.859 3.373 0.00 0.00 -0.276 OA ATOM 35 C LIG 1 -7.628 5.432 0.098 0.00 0.00 +0.126 C ATOM 36 C LIG 1 -6.172 5.518 -0.401 0.00 0.00 +0.124 C BRANCH 29 40 ATOM 37 C LIG 1 -2.630 4.223 -3.674 0.00 0.00 +0.052 A ATOM 38 C LIG 1 -2.387 4.824 -2.436 0.00 0.00 +0.040 A ATOM 39 C LIG 1 -3.324 4.760 -1.381 0.00 0.00 +0.078 A ATOM 40 C LIG 1 -4.564 4.127 -1.591 0.00 0.00 +0.042 A ATOM 41 C LIG 1 -4.757 3.459 -2.816 0.00 0.00 +0.026 A ATOM 42 C LIG 1 -3.795 3.485 -3.833 0.00 0.00 +0.028 A BRANCH 37 54 ATOM 43 C LIG 1 -2.478 8.807 -4.135 0.00 0.00 -0.016 A ATOM 44 C LIG 1 -2.334 7.421 -4.300 0.00 0.00 +0.020 A ATOM 45 C LIG 1 -1.139 6.834 -4.797 0.00 0.00 +0.027 A ATOM 46 C LIG 1 -0.081 7.683 -5.199 0.00 0.00 +0.073 A ATOM 47 N LIG 1 1.047 7.235 -5.798 0.00 0.00 -0.253 NA ATOM 48 C LIG 1 1.162 5.918 -6.084 0.00 0.00 +0.139 A ATOM 49 C LIG 1 0.195 5.021 -5.716 0.00 0.00 +0.089 A ATOM 50 N LIG 1 0.093 3.644 -5.929 0.00 0.00 -0.293 N ATOM 51 C LIG 1 1.053 2.845 -6.640 0.00 0.00 +0.154 C ATOM 52 C LIG 1 -1.086 3.171 -5.313 0.00 0.00 +0.334 A ATOM 53 O LIG 1 -1.455 2.007 -5.271 0.00 0.00 -0.246 OA ATOM 54 N LIG 1 -1.701 4.316 -4.723 0.00 0.00 -0.260 N ATOM 55 C LIG 1 -0.221 9.049 -4.999 0.00 0.00 +0.029 A ATOM 56 C LIG 1 -0.920 5.463 -5.012 0.00 0.00 +0.086 A ATOM 57 C LIG 1 -1.389 9.612 -4.471 0.00 0.00 +0.010 A BRANCH 43 61 ATOM 58 C LIG 1 -6.137 10.391 -2.723 0.00 0.00 +0.214 A ATOM 59 N LIG 1 -5.494 9.484 -1.958 0.00 0.00 -0.221 NA ATOM 60 C LIG 1 -4.316 9.012 -2.440 0.00 0.00 +0.123 A ATOM 61 C LIG 1 -3.742 9.381 -3.658 0.00 0.00 +0.000 A ATOM 62 C LIG 1 -4.449 10.325 -4.413 0.00 0.00 +0.015 A ATOM 63 C LIG 1 -5.661 10.838 -3.944 0.00 0.00 +0.068 A BRANCH 58 65 ATOM 64 C LIG 1 -7.761 10.434 -1.037 0.00 0.00 +0.279 C ATOM 65 O LIG 1 -7.318 10.952 -2.287 0.00 0.00 -0.480 OA ENDBRANCH 58 65 ENDBRANCH 43 61 ENDBRANCH 37 54 BRANCH 39 66 ATOM 66 C LIG 1 -2.931 5.383 -0.059 0.00 0.00 +0.419 C ATOM 67 F LIG 1 -3.357 4.715 1.045 0.00 0.00 -0.166 F ATOM 68 F LIG 1 -3.387 6.663 0.060 0.00 0.00 -0.166 F ATOM 69 F LIG 1 -1.575 5.479 0.089 0.00 0.00 -0.166 F ENDBRANCH 39 66 ENDBRANCH 29 40 ENDBRANCH 28 33 ENDBRANCH 27 28 ENDBRANCH 26 27 ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 19 20 ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 15 16 ENDBRANCH 14 15 ENDBRANCH 13 14 ENDBRANCH 12 13 ENDBRANCH 11 12 ENDBRANCH 10 11 ENDBRANCH 9 10 ENDBRANCH 4 9 ENDBRANCH 3 7 ENDBRANCH 2 3 ENDBRANCH 1 2 BRANCH 1 70 ATOM 70 C LIG 1 2.000 -2.948 -6.627 0.00 0.00 +0.160 C BRANCH 70 71 ATOM 71 O LIG 1 2.291 -3.745 -5.477 0.00 0.00 -0.374 OA BRANCH 71 72 ATOM 72 C LIG 1 2.686 -5.089 -5.801 0.00 0.00 +0.147 C ATOM 73 C LIG 1 4.174 -5.176 -6.178 0.00 0.00 +0.147 C ATOM 74 C LIG 1 5.093 -4.782 -5.005 0.00 0.00 +0.037 C ATOM 75 C LIG 1 4.510 -5.030 -3.591 0.00 0.00 -0.008 C ATOM 76 C LIG 1 3.508 -6.184 -3.606 0.00 0.00 +0.006 C ATOM 77 C LIG 1 2.360 -5.988 -4.604 0.00 0.00 +0.034 C BRANCH 73 78 ATOM 78 O LIG 1 4.521 -6.522 -6.560 0.00 0.00 -0.377 OA ATOM 79 C LIG 1 4.255 -6.800 -7.932 0.00 0.00 +0.194 C ENDBRANCH 73 78 BRANCH 75 80 ATOM 80 C LIG 1 5.681 -5.235 -2.591 0.00 0.00 +0.010 C BRANCH 80 81 ATOM 81 C LIG 1 5.334 -5.133 -1.076 0.00 0.00 +0.027 C ATOM 82 C LIG 1 4.936 -6.497 -0.494 0.00 0.00 +0.011 C BRANCH 81 83 ATOM 83 C LIG 1 6.535 -4.516 -0.269 0.00 0.00 +0.186 C ATOM 84 O LIG 1 6.992 -3.275 -0.890 0.00 0.00 -0.459 OA ATOM 85 C LIG 1 6.159 -2.199 -0.874 0.00 0.00 +0.328 C ATOM 86 O LIG 1 5.065 -2.205 -0.328 0.00 0.00 -0.249 OA ATOM 87 C LIG 1 6.778 -0.951 -1.549 0.00 0.00 +0.185 C ATOM 88 N LIG 1 7.498 -0.003 -0.660 0.00 0.00 -0.282 N ATOM 89 C LIG 1 8.757 0.539 -1.169 0.00 0.00 +0.109 C ATOM 90 C LIG 1 9.729 -0.553 -1.588 0.00 0.00 +0.019 C ATOM 91 C LIG 1 9.080 -1.669 -2.406 0.00 0.00 +0.004 C ATOM 92 C LIG 1 6.862 0.775 0.317 0.00 0.00 +0.288 C ATOM 93 O LIG 1 7.277 1.867 0.704 0.00 0.00 -0.267 OA ATOM 94 C LIG 1 5.719 0.182 1.099 0.00 0.00 +0.276 C ATOM 95 O LIG 1 5.988 -0.740 1.880 0.00 0.00 -0.281 OA ATOM 96 C LIG 1 4.304 0.744 0.891 0.00 0.00 +0.240 C ATOM 97 O LIG 1 3.756 0.196 -0.309 0.00 0.00 -0.339 OA ATOM 98 C LIG 1 2.315 0.224 -0.314 0.00 0.00 +0.125 C ATOM 99 C LIG 1 1.812 1.635 0.050 0.00 0.00 +0.032 C ATOM 100 C LIG 1 2.924 2.680 -0.038 0.00 0.00 +0.011 C ATOM 101 C LIG 1 1.859 -0.257 -1.697 0.00 0.00 +0.067 C ATOM 102 C LIG 1 0.492 -0.969 -1.699 0.00 0.00 +0.146 C ATOM 103 C LIG 1 0.494 -2.335 -1.007 0.00 0.00 -0.044 C ATOM 104 C LIG 1 1.186 -3.414 -1.813 0.00 0.00 +0.042 C ATOM 105 C LIG 1 -0.055 -2.706 0.167 0.00 0.00 +0.001 C ATOM 106 C LIG 1 -0.690 -1.894 1.180 0.00 0.00 +0.000 C ATOM 107 C LIG 1 -1.370 -2.376 2.235 0.00 0.00 -0.000 C ATOM 108 C LIG 1 -1.736 -3.759 2.438 0.00 0.00 -0.004 C ATOM 109 C LIG 1 -1.513 -4.469 3.555 0.00 0.00 -0.024 C ATOM 110 C LIG 1 -0.790 -4.000 4.803 0.00 0.00 +0.009 C ATOM 111 C LIG 1 -1.361 -4.746 6.013 0.00 0.00 +0.012 C ATOM 112 C LIG 1 0.725 -4.224 4.600 0.00 0.00 +0.018 C ATOM 113 C LIG 1 1.709 -3.676 5.650 0.00 0.00 +0.055 C ATOM 114 C LIG 1 1.257 -2.369 6.301 0.00 0.00 +0.015 C ATOM 115 C LIG 1 2.062 -4.730 6.703 0.00 0.00 +0.167 C ATOM 116 O LIG 1 1.316 -4.904 7.676 0.00 0.00 -0.294 OA ATOM 117 C LIG 1 3.397 -5.516 6.607 0.00 0.00 +0.216 C ATOM 118 C LIG 1 3.919 -5.827 5.172 0.00 0.00 +0.176 C ATOM 119 C LIG 1 5.225 -6.613 5.126 0.00 0.00 -0.045 C ATOM 120 C LIG 1 5.217 -7.934 5.867 0.00 0.00 +0.041 C ATOM 121 C LIG 1 6.348 -6.236 4.479 0.00 0.00 -0.015 C ATOM 122 C LIG 1 6.617 -4.982 3.677 0.00 0.00 +0.075 C ATOM 123 C LIG 1 7.868 -4.275 4.189 0.00 0.00 +0.020 C ATOM 124 C LIG 1 6.774 -5.319 2.180 0.00 0.00 +0.143 C ATOM 125 O LIG 1 7.262 -6.380 1.784 0.00 0.00 -0.297 OA ATOM 126 C LIG 1 4.183 2.282 0.766 0.00 0.00 +0.054 C ATOM 127 C LIG 1 4.209 2.985 2.125 0.00 0.00 +0.013 C ATOM 128 C LIG 1 7.634 -1.350 -2.782 0.00 0.00 +0.034 C ATOM 129 C LIG 1 6.266 -4.255 1.224 0.00 0.00 +0.119 C BRANCH 96 130 ATOM 130 O LIG 1 3.557 0.277 2.026 0.00 0.00 -0.358 OA ATOM 131 H LIG 1 3.756 -0.680 2.065 0.00 0.00 +0.213 HD ENDBRANCH 96 130 BRANCH 118 132 ATOM 132 O LIG 1 2.957 -6.597 4.446 0.00 0.00 -0.384 OA ATOM 133 H LIG 1 3.401 -6.899 3.636 0.00 0.00 +0.210 HD ENDBRANCH 118 132 BRANCH 117 134 ATOM 134 O LIG 1 4.422 -4.970 7.454 0.00 0.00 -0.369 OA ATOM 135 C LIG 1 4.819 -3.640 7.168 0.00 0.00 +0.195 C ENDBRANCH 117 134 BRANCH 102 136 ATOM 136 O LIG 1 -0.485 -0.077 -1.157 0.00 0.00 -0.375 OA ATOM 137 C LIG 1 -1.611 0.078 -2.013 0.00 0.00 +0.194 C ENDBRANCH 102 136 ENDBRANCH 81 83 ENDBRANCH 80 81 ENDBRANCH 75 80 ENDBRANCH 71 72 ENDBRANCH 70 71 ENDBRANCH 1 70 TORSDOF 40