REMARK Name = BDB055134 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.750 -2.920 2.576 0.00 0.00 +0.103 C ATOM 2 C LIG 1 1.093 -3.375 3.950 0.00 0.00 +0.250 C ATOM 3 O LIG 1 1.614 -2.943 4.950 0.00 0.00 -0.282 OA ATOM 4 C LIG 1 0.550 -4.705 3.584 0.00 0.00 +0.250 C ATOM 5 O LIG 1 0.484 -5.763 4.159 0.00 0.00 -0.282 OA ATOM 6 C LIG 1 0.169 -4.125 2.269 0.00 0.00 +0.103 C ENDROOT BRANCH 6 7 ATOM 7 N LIG 1 -0.444 -4.712 1.252 0.00 0.00 -0.339 N ATOM 8 H LIG 1 -0.400 -5.737 1.269 0.00 0.00 +0.146 HD BRANCH 7 9 ATOM 9 C LIG 1 -1.850 -4.382 0.932 0.00 0.00 +0.111 C BRANCH 9 10 ATOM 10 C LIG 1 -2.100 -2.917 0.592 0.00 0.00 +0.114 C BRANCH 10 11 ATOM 11 C LIG 1 -3.569 -2.712 0.284 0.00 0.00 +0.215 C ATOM 12 N LIG 1 -3.937 -1.389 0.155 0.00 0.00 -0.315 N ATOM 13 H LIG 1 -3.239 -0.671 0.306 0.00 0.00 +0.149 HD ATOM 14 O LIG 1 -4.360 -3.644 0.164 0.00 0.00 -0.276 OA BRANCH 12 15 ATOM 15 C LIG 1 -5.338 -0.998 0.046 0.00 0.00 +0.110 C BRANCH 15 16 ATOM 16 C LIG 1 -5.951 -0.674 1.429 0.00 0.00 +0.035 C ATOM 17 C LIG 1 -7.489 -0.618 1.411 0.00 0.00 +0.164 C ATOM 18 C LIG 1 -8.035 0.608 0.669 0.00 0.00 +0.237 C ATOM 19 O LIG 1 -8.360 0.592 -0.516 0.00 0.00 -0.274 OA ATOM 20 N LIG 1 -8.127 1.732 1.498 0.00 0.00 -0.285 N ATOM 21 C LIG 1 -6.941 2.571 1.537 0.00 0.00 +0.077 C ATOM 22 C LIG 1 -7.226 3.702 0.521 0.00 0.00 +0.025 C ATOM 23 C LIG 1 -8.712 3.571 0.153 0.00 0.00 +0.034 C ATOM 24 C LIG 1 -5.578 1.907 1.297 0.00 0.00 +0.023 C ATOM 25 C LIG 1 -9.252 2.634 1.217 0.00 0.00 +0.162 C ATOM 26 C LIG 1 -5.344 0.601 2.068 0.00 0.00 +0.009 C BRANCH 25 27 ATOM 27 C LIG 1 -10.603 1.913 1.013 0.00 0.00 +0.234 C ATOM 28 N LIG 1 -11.507 2.536 0.185 0.00 0.00 -0.303 N ATOM 29 H LIG 1 -11.219 3.292 -0.414 0.00 0.00 +0.150 HD ATOM 30 O LIG 1 -10.880 0.886 1.631 0.00 0.00 -0.274 OA BRANCH 28 31 ATOM 31 C LIG 1 -12.804 1.938 -0.091 0.00 0.00 +0.134 C BRANCH 31 32 ATOM 32 C LIG 1 -13.787 3.048 -0.456 0.00 0.00 -0.023 A ATOM 33 C LIG 1 -13.989 3.466 -1.781 0.00 0.00 +0.006 A ATOM 34 C LIG 1 -14.912 4.473 -2.080 0.00 0.00 +0.000 A ATOM 35 C LIG 1 -15.633 5.087 -1.058 0.00 0.00 +0.000 A ATOM 36 C LIG 1 -15.421 4.709 0.264 0.00 0.00 +0.000 A ATOM 37 C LIG 1 -14.506 3.696 0.564 0.00 0.00 +0.006 A ENDBRANCH 31 32 BRANCH 31 38 ATOM 38 C LIG 1 -12.757 0.798 -1.109 0.00 0.00 -0.023 A ATOM 39 C LIG 1 -13.887 -0.028 -1.253 0.00 0.00 +0.006 A ATOM 40 C LIG 1 -13.901 -1.077 -2.174 0.00 0.00 +0.000 A ATOM 41 C LIG 1 -12.782 -1.319 -2.968 0.00 0.00 +0.000 A ATOM 42 C LIG 1 -11.652 -0.516 -2.838 0.00 0.00 +0.000 A ATOM 43 C LIG 1 -11.639 0.535 -1.918 0.00 0.00 +0.006 A ENDBRANCH 31 38 ENDBRANCH 28 31 ENDBRANCH 25 27 BRANCH 17 44 ATOM 44 N LIG 1 -8.101 -1.796 0.807 0.00 0.00 -0.302 N ATOM 45 H LIG 1 -8.507 -1.670 -0.116 0.00 0.00 +0.150 HD ATOM 46 C LIG 1 -8.506 -2.874 1.568 0.00 0.00 +0.231 C ATOM 47 O LIG 1 -8.257 -2.966 2.768 0.00 0.00 -0.274 OA BRANCH 46 48 ATOM 48 C LIG 1 -9.284 -3.942 0.758 0.00 0.00 +0.140 C BRANCH 48 49 ATOM 49 N LIG 1 -8.593 -5.252 0.785 0.00 0.00 -0.309 NA ATOM 50 H LIG 1 -9.111 -5.909 0.207 0.00 0.00 +0.122 HD ATOM 51 C LIG 1 -7.220 -5.166 0.298 0.00 0.00 +0.101 C ENDBRANCH 48 49 BRANCH 48 52 ATOM 52 C LIG 1 -10.695 -4.115 1.340 0.00 0.00 +0.025 C ATOM 53 C LIG 1 -11.559 -2.871 1.158 0.00 0.00 +0.006 C ENDBRANCH 48 52 ENDBRANCH 46 48 ENDBRANCH 17 44 ENDBRANCH 15 16 ENDBRANCH 12 15 ENDBRANCH 10 11 ENDBRANCH 9 10 ENDBRANCH 7 9 ENDBRANCH 6 7 BRANCH 1 54 ATOM 54 N LIG 1 0.987 -1.776 1.964 0.00 0.00 -0.339 N ATOM 55 H LIG 1 0.995 -1.763 0.939 0.00 0.00 +0.146 HD BRANCH 54 56 ATOM 56 C LIG 1 1.808 -0.705 2.528 0.00 0.00 +0.111 C BRANCH 56 57 ATOM 57 C LIG 1 3.298 -1.024 2.522 0.00 0.00 +0.114 C BRANCH 57 60 ATOM 58 N LIG 1 5.289 -0.911 1.165 0.00 0.00 -0.315 N ATOM 59 H LIG 1 5.769 -0.937 2.056 0.00 0.00 +0.149 HD ATOM 60 C LIG 1 3.908 -0.949 1.137 0.00 0.00 +0.215 C ATOM 61 O LIG 1 3.251 -0.931 0.102 0.00 0.00 -0.276 OA BRANCH 58 62 ATOM 62 C LIG 1 6.105 -0.868 -0.037 0.00 0.00 +0.110 C BRANCH 62 64 ATOM 63 C LIG 1 6.911 0.478 -2.073 0.00 0.00 +0.164 C ATOM 64 C LIG 1 5.975 0.444 -0.841 0.00 0.00 +0.035 C ATOM 65 C LIG 1 6.142 1.668 0.095 0.00 0.00 +0.009 C ATOM 66 C LIG 1 6.387 2.994 -0.623 0.00 0.00 +0.023 C ATOM 67 C LIG 1 7.781 3.158 -1.251 0.00 0.00 +0.077 C ATOM 68 C LIG 1 8.607 4.255 -0.571 0.00 0.00 +0.025 C ATOM 69 C LIG 1 10.038 3.893 -0.958 0.00 0.00 +0.034 C ATOM 70 C LIG 1 10.035 2.365 -0.885 0.00 0.00 +0.162 C ATOM 71 N LIG 1 8.659 1.994 -1.192 0.00 0.00 -0.285 N ATOM 72 C LIG 1 8.373 0.733 -1.664 0.00 0.00 +0.237 C ATOM 73 O LIG 1 9.229 -0.154 -1.724 0.00 0.00 -0.274 OA BRANCH 63 75 ATOM 74 C LIG 1 7.078 -0.654 -4.251 0.00 0.00 +0.231 C ATOM 75 N LIG 1 6.859 -0.743 -2.887 0.00 0.00 -0.302 N ATOM 76 H LIG 1 7.271 -1.564 -2.454 0.00 0.00 +0.150 HD ATOM 77 O LIG 1 7.156 0.421 -4.849 0.00 0.00 -0.274 OA BRANCH 74 78 ATOM 78 C LIG 1 7.182 -2.020 -4.976 0.00 0.00 +0.140 C BRANCH 78 79 ATOM 79 N LIG 1 6.408 -1.971 -6.241 0.00 0.00 -0.309 NA ATOM 80 H LIG 1 6.719 -1.139 -6.752 0.00 0.00 +0.122 HD ATOM 81 C LIG 1 4.973 -1.862 -6.003 0.00 0.00 +0.101 C ENDBRANCH 78 79 BRANCH 78 83 ATOM 82 C LIG 1 9.456 -2.828 -4.149 0.00 0.00 +0.006 C ATOM 83 C LIG 1 8.649 -2.317 -5.332 0.00 0.00 +0.025 C ENDBRANCH 78 83 ENDBRANCH 74 78 ENDBRANCH 63 75 BRANCH 70 84 ATOM 84 C LIG 1 10.489 1.866 0.504 0.00 0.00 +0.234 C ATOM 85 N LIG 1 11.837 2.066 0.734 0.00 0.00 -0.303 N ATOM 86 H LIG 1 12.433 2.264 -0.059 0.00 0.00 +0.150 HD ATOM 87 O LIG 1 9.725 1.386 1.340 0.00 0.00 -0.274 OA BRANCH 85 88 ATOM 88 C LIG 1 12.513 1.506 1.895 0.00 0.00 +0.134 C BRANCH 88 89 ATOM 89 C LIG 1 13.382 2.542 2.616 0.00 0.00 -0.023 A ATOM 90 C LIG 1 13.268 3.920 2.363 0.00 0.00 +0.006 A ATOM 91 C LIG 1 14.041 4.850 3.063 0.00 0.00 +0.000 A ATOM 92 C LIG 1 14.944 4.420 4.032 0.00 0.00 +0.000 A ATOM 93 C LIG 1 15.062 3.061 4.313 0.00 0.00 +0.000 A ATOM 94 C LIG 1 14.280 2.133 3.622 0.00 0.00 +0.006 A ENDBRANCH 88 89 BRANCH 88 95 ATOM 95 C LIG 1 13.259 0.260 1.416 0.00 0.00 -0.023 A ATOM 96 C LIG 1 14.524 0.336 0.806 0.00 0.00 +0.006 A ATOM 97 C LIG 1 15.155 -0.814 0.326 0.00 0.00 +0.000 A ATOM 98 C LIG 1 14.525 -2.050 0.435 0.00 0.00 +0.000 A ATOM 99 C LIG 1 13.266 -2.142 1.023 0.00 0.00 +0.000 A ATOM 100 C LIG 1 12.635 -0.994 1.508 0.00 0.00 +0.006 A ENDBRANCH 88 95 ENDBRANCH 85 88 ENDBRANCH 70 84 ENDBRANCH 62 64 ENDBRANCH 58 62 ENDBRANCH 57 60 ENDBRANCH 56 57 ENDBRANCH 54 56 ENDBRANCH 1 54 TORSDOF 28