REMARK Name = BDB055189 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 4.189 -0.599 0.561 0.00 0.00 +0.108 C ATOM 2 C LIG 1 4.296 0.865 0.013 0.00 0.00 +0.237 C ATOM 3 O LIG 1 4.666 1.061 -1.159 0.00 0.00 -0.273 OA ATOM 4 N LIG 1 3.920 1.983 0.679 0.00 0.00 -0.302 N ATOM 5 H LIG 1 4.224 2.807 0.164 0.00 0.00 +0.150 HD ATOM 6 C LIG 1 3.508 2.250 2.058 0.00 0.00 +0.159 C ATOM 7 C LIG 1 2.605 3.519 2.153 0.00 0.00 +0.234 C ATOM 8 O LIG 1 2.320 4.042 3.231 0.00 0.00 -0.274 OA ATOM 9 N LIG 1 2.072 3.973 0.964 0.00 0.00 -0.302 N ATOM 10 H LIG 1 2.429 3.571 0.101 0.00 0.00 +0.150 HD ATOM 11 C LIG 1 1.534 5.342 0.842 0.00 0.00 +0.163 C ATOM 12 C LIG 1 0.882 5.397 -0.548 0.00 0.00 +0.234 C ATOM 13 O LIG 1 1.478 4.961 -1.539 0.00 0.00 -0.274 OA ATOM 14 N LIG 1 -0.382 5.878 -0.721 0.00 0.00 -0.302 N ATOM 15 H LIG 1 -0.692 5.846 -1.690 0.00 0.00 +0.150 HD ATOM 16 C LIG 1 -1.329 6.349 0.293 0.00 0.00 +0.163 C ATOM 17 C LIG 1 -2.034 5.226 1.094 0.00 0.00 +0.234 C ATOM 18 O LIG 1 -2.377 5.439 2.261 0.00 0.00 -0.274 OA ATOM 19 N LIG 1 -2.475 4.064 0.530 0.00 0.00 -0.303 N ATOM 20 H LIG 1 -2.967 3.485 1.207 0.00 0.00 +0.149 HD ATOM 21 C LIG 1 -2.167 3.476 -0.772 0.00 0.00 +0.156 C ATOM 22 C LIG 1 -2.454 1.977 -0.799 0.00 0.00 +0.038 C ATOM 23 C LIG 1 -2.901 4.171 -1.934 0.00 0.00 +0.234 C ATOM 24 O LIG 1 -2.285 4.473 -2.961 0.00 0.00 -0.274 OA ATOM 25 N LIG 1 -4.237 4.435 -1.896 0.00 0.00 -0.302 N ATOM 26 H LIG 1 -4.595 4.759 -2.790 0.00 0.00 +0.150 HD ATOM 27 C LIG 1 -5.253 4.103 -0.894 0.00 0.00 +0.159 C ATOM 28 C LIG 1 -6.387 3.330 -1.593 0.00 0.00 +0.234 C ATOM 29 O LIG 1 -6.652 3.520 -2.783 0.00 0.00 -0.274 OA ATOM 30 N LIG 1 -7.124 2.403 -0.914 0.00 0.00 -0.302 N ATOM 31 H LIG 1 -7.881 2.047 -1.488 0.00 0.00 +0.150 HD ATOM 32 C LIG 1 -7.213 2.173 0.529 0.00 0.00 +0.159 C ATOM 33 C LIG 1 -5.917 1.613 1.143 0.00 0.00 +0.234 C ATOM 34 O LIG 1 -5.289 2.307 1.956 0.00 0.00 -0.274 OA ATOM 35 N LIG 1 -5.343 0.428 0.840 0.00 0.00 -0.300 N ATOM 36 H LIG 1 -4.597 0.275 1.510 0.00 0.00 +0.150 HD ATOM 37 C LIG 1 -5.694 -0.782 0.044 0.00 0.00 +0.108 C ATOM 38 C LIG 1 -6.091 -0.438 -1.391 0.00 0.00 +0.041 C ATOM 39 C LIG 1 -4.399 -1.647 0.054 0.00 0.00 +0.035 C ATOM 40 C LIG 1 -4.387 -2.945 -0.768 0.00 0.00 +0.007 C ATOM 41 C LIG 1 -3.749 -4.074 0.045 0.00 0.00 +0.027 C ATOM 42 C LIG 1 -3.464 -5.288 -0.786 0.00 0.00 -0.031 C ATOM 43 C LIG 1 -2.247 -5.672 -1.208 0.00 0.00 -0.031 C ATOM 44 C LIG 1 -0.962 -4.916 -1.010 0.00 0.00 +0.027 C ATOM 45 C LIG 1 -0.296 -5.248 0.326 0.00 0.00 +0.004 C ATOM 46 C LIG 1 1.100 -4.641 0.480 0.00 0.00 +0.000 C ATOM 47 C LIG 1 1.150 -3.115 0.343 0.00 0.00 +0.000 C ATOM 48 C LIG 1 2.560 -2.602 0.653 0.00 0.00 +0.003 C ATOM 49 C LIG 1 2.728 -1.099 0.366 0.00 0.00 +0.035 C ATOM 50 C LIG 1 4.622 -0.811 2.013 0.00 0.00 +0.041 C ENDROOT BRANCH 1 52 ATOM 51 C LIG 1 6.446 -1.273 -0.343 0.00 0.00 +0.234 C ATOM 52 N LIG 1 5.063 -1.371 -0.368 0.00 0.00 -0.300 N ATOM 53 H LIG 1 4.686 -1.419 -1.309 0.00 0.00 +0.150 HD ATOM 54 O LIG 1 7.056 -0.651 0.528 0.00 0.00 -0.274 OA BRANCH 51 55 ATOM 55 C LIG 1 7.157 -1.896 -1.571 0.00 0.00 +0.163 C BRANCH 55 57 ATOM 56 C LIG 1 9.351 -2.495 -0.534 0.00 0.00 +0.236 C ATOM 57 N LIG 1 8.608 -1.740 -1.416 0.00 0.00 -0.302 N ATOM 58 H LIG 1 8.971 -0.838 -1.690 0.00 0.00 +0.150 HD ATOM 59 O LIG 1 8.855 -3.397 0.143 0.00 0.00 -0.274 OA BRANCH 56 60 ATOM 60 C LIG 1 10.835 -2.077 -0.361 0.00 0.00 +0.187 C BRANCH 60 62 ATOM 61 C LIG 1 11.770 -4.348 0.145 0.00 0.00 +0.234 C ATOM 62 N LIG 1 11.510 -3.046 0.525 0.00 0.00 -0.300 N ATOM 63 H LIG 1 11.251 -2.945 1.502 0.00 0.00 +0.150 HD ATOM 64 O LIG 1 11.687 -4.735 -1.023 0.00 0.00 -0.274 OA BRANCH 61 65 ATOM 65 C LIG 1 12.143 -5.303 1.300 0.00 0.00 +0.159 C BRANCH 65 68 ATOM 66 C LIG 1 11.646 -9.062 1.085 0.00 0.00 +0.109 C ATOM 67 C LIG 1 11.797 -7.712 1.731 0.00 0.00 +0.211 C ATOM 68 N LIG 1 12.014 -6.680 0.852 0.00 0.00 -0.304 N ATOM 69 H LIG 1 11.905 -6.825 -0.145 0.00 0.00 +0.149 HD ATOM 70 O LIG 1 11.754 -7.566 2.950 0.00 0.00 -0.276 OA ENDBRANCH 65 68 BRANCH 65 71 ATOM 71 C LIG 1 13.498 -4.982 1.962 0.00 0.00 +0.034 C BRANCH 71 72 ATOM 72 C LIG 1 14.820 -5.308 1.227 0.00 0.00 -0.015 C ATOM 73 C LIG 1 15.075 -6.801 1.022 0.00 0.00 +0.007 C ATOM 74 C LIG 1 14.996 -4.554 -0.086 0.00 0.00 +0.007 C ENDBRANCH 71 72 ENDBRANCH 65 71 ENDBRANCH 61 65 ENDBRANCH 60 62 BRANCH 60 75 ATOM 75 C LIG 1 11.573 -1.705 -1.671 0.00 0.00 +0.141 C ATOM 76 C LIG 1 12.997 -1.223 -1.419 0.00 0.00 +0.040 C BRANCH 75 77 ATOM 77 O LIG 1 11.610 -2.732 -2.653 0.00 0.00 -0.390 OA ATOM 78 H LIG 1 11.677 -3.599 -2.191 0.00 0.00 +0.210 HD ENDBRANCH 75 77 ENDBRANCH 60 75 ENDBRANCH 56 60 ENDBRANCH 55 57 BRANCH 55 79 ATOM 79 C LIG 1 6.681 -3.322 -1.905 0.00 0.00 +0.067 C BRANCH 79 80 ATOM 80 C LIG 1 7.183 -3.799 -3.252 0.00 0.00 -0.045 A ATOM 81 C LIG 1 6.496 -3.462 -4.427 0.00 0.00 +0.004 A ATOM 82 C LIG 1 6.979 -3.876 -5.670 0.00 0.00 +0.000 A ATOM 83 C LIG 1 8.152 -4.625 -5.749 0.00 0.00 +0.000 A ATOM 84 C LIG 1 8.843 -4.962 -4.586 0.00 0.00 +0.000 A ATOM 85 C LIG 1 8.361 -4.552 -3.344 0.00 0.00 +0.004 A ENDBRANCH 79 80 ENDBRANCH 55 79 ENDBRANCH 51 55 ENDBRANCH 1 52 BRANCH 37 86 ATOM 86 C LIG 1 -6.775 -1.569 0.845 0.00 0.00 +0.237 C ATOM 87 N LIG 1 -7.489 -2.501 0.146 0.00 0.00 -0.300 N ATOM 88 H LIG 1 -7.476 -2.534 -0.869 0.00 0.00 +0.150 HD ATOM 89 O LIG 1 -6.916 -1.439 2.064 0.00 0.00 -0.273 OA BRANCH 87 90 ATOM 90 CA LIG 1 -8.499 -3.355 0.766 0.00 0.00 +0.184 C BRANCH 90 91 ATOM 91 C LIG 1 -8.702 -4.566 -0.163 0.00 0.00 +0.236 C ATOM 92 N LIG 1 -9.462 -5.586 0.356 0.00 0.00 -0.303 N ATOM 93 H LIG 1 -9.896 -5.513 1.271 0.00 0.00 +0.149 HD ATOM 94 O LIG 1 -8.195 -4.627 -1.284 0.00 0.00 -0.274 OA BRANCH 92 95 ATOM 95 C LIG 1 -9.762 -6.795 -0.404 0.00 0.00 +0.156 C ATOM 96 C LIG 1 -8.634 -7.811 -0.271 0.00 0.00 +0.038 C BRANCH 95 97 ATOM 97 C LIG 1 -11.088 -7.363 0.137 0.00 0.00 +0.234 C ATOM 98 N LIG 1 -11.640 -8.371 -0.624 0.00 0.00 -0.303 N ATOM 99 H LIG 1 -11.010 -8.866 -1.245 0.00 0.00 +0.149 HD ATOM 100 O LIG 1 -11.610 -6.936 1.169 0.00 0.00 -0.274 OA BRANCH 98 101 ATOM 101 C LIG 1 -12.729 -9.181 -0.090 0.00 0.00 +0.156 C ATOM 102 C LIG 1 -13.655 -9.634 -1.209 0.00 0.00 +0.038 C BRANCH 101 103 ATOM 103 C LIG 1 -12.110 -10.403 0.612 0.00 0.00 +0.231 C ATOM 104 O LIG 1 -10.943 -10.761 0.455 0.00 0.00 -0.274 OA ATOM 105 N LIG 1 -12.959 -11.131 1.402 0.00 0.00 -0.328 N ATOM 106 H LIG 1 -13.780 -10.704 1.807 0.00 0.00 +0.145 HD ATOM 107 H LIG 1 -12.525 -11.878 1.932 0.00 0.00 +0.145 HD ENDBRANCH 101 103 ENDBRANCH 98 101 ENDBRANCH 95 97 ENDBRANCH 92 95 ENDBRANCH 90 91 BRANCH 90 108 ATOM 108 C LIG 1 -9.811 -2.603 1.021 0.00 0.00 +0.187 C BRANCH 108 109 ATOM 109 O LIG 1 -10.270 -1.949 -0.163 0.00 0.00 -0.393 OA ATOM 110 H LIG 1 -11.151 -1.585 0.039 0.00 0.00 +0.209 HD ENDBRANCH 108 109 ENDBRANCH 90 108 ENDBRANCH 87 90 ENDBRANCH 37 86 BRANCH 11 111 ATOM 111 C LIG 1 2.682 6.367 0.911 0.00 0.00 +0.067 C BRANCH 111 112 ATOM 112 C LIG 1 2.286 7.816 0.777 0.00 0.00 -0.045 A ATOM 113 C LIG 1 1.578 8.464 1.797 0.00 0.00 +0.007 A ATOM 114 C LIG 1 1.244 9.815 1.677 0.00 0.00 +0.045 A ATOM 115 C LIG 1 1.637 10.518 0.542 0.00 0.00 +0.117 A ATOM 116 C LIG 1 2.344 9.897 -0.476 0.00 0.00 +0.045 A ATOM 117 C LIG 1 2.660 8.544 -0.364 0.00 0.00 +0.007 A BRANCH 115 118 ATOM 118 O LIG 1 1.330 11.838 0.390 0.00 0.00 -0.507 OA ATOM 119 H LIG 1 0.680 12.063 1.077 0.00 0.00 +0.292 HD ENDBRANCH 115 118 ENDBRANCH 111 112 ENDBRANCH 11 111 BRANCH 6 120 ATOM 120 C LIG 1 4.699 2.388 3.043 0.00 0.00 +0.043 C BRANCH 120 121 ATOM 121 C LIG 1 6.079 2.706 2.453 0.00 0.00 +0.123 C BRANCH 121 122 ATOM 122 C LIG 1 6.133 3.996 1.684 0.00 0.00 +0.305 C ATOM 123 O LIG 1 5.240 4.460 0.998 0.00 0.00 -0.251 OA BRANCH 122 124 ATOM 124 O LIG 1 7.334 4.599 1.762 0.00 0.00 -0.481 OA ATOM 125 H LIG 1 7.249 5.398 1.199 0.00 0.00 +0.295 HD ENDBRANCH 122 124 ENDBRANCH 121 122 ENDBRANCH 120 121 ENDBRANCH 6 120 BRANCH 32 126 ATOM 126 C LIG 1 -8.431 1.316 0.901 0.00 0.00 +0.035 C BRANCH 126 127 ATOM 127 C LIG 1 -9.720 2.130 0.814 0.00 0.00 -0.009 C ATOM 128 C LIG 1 -11.001 1.413 1.319 0.00 0.00 +0.003 C ATOM 129 C LIG 1 -11.466 2.779 1.863 0.00 0.00 +0.001 C ATOM 130 C LIG 1 -9.978 3.175 1.935 0.00 0.00 +0.003 C ENDBRANCH 126 127 ENDBRANCH 32 126 BRANCH 27 131 ATOM 131 C LIG 1 -5.772 5.350 -0.173 0.00 0.00 +0.041 C BRANCH 131 132 ATOM 132 C LIG 1 -6.224 6.481 -1.098 0.00 0.00 +0.098 C BRANCH 132 133 ATOM 133 C LIG 1 -6.760 7.656 -0.305 0.00 0.00 +0.211 C ATOM 134 O LIG 1 -7.073 7.605 0.880 0.00 0.00 -0.276 OA ATOM 135 N LIG 1 -6.914 8.805 -1.026 0.00 0.00 -0.329 N ATOM 136 H LIG 1 -6.333 8.978 -1.834 0.00 0.00 +0.145 HD ATOM 137 H LIG 1 -7.192 9.616 -0.486 0.00 0.00 +0.145 HD ENDBRANCH 132 133 ENDBRANCH 131 132 ENDBRANCH 27 131 BRANCH 16 138 ATOM 138 C LIG 1 -2.440 7.226 -0.316 0.00 0.00 +0.069 C BRANCH 138 139 ATOM 139 C LIG 1 -2.020 8.627 -0.636 0.00 0.00 -0.020 A ATOM 140 C LIG 1 -2.358 9.808 0.103 0.00 0.00 +0.003 A ATOM 141 C LIG 1 -1.793 10.894 -0.564 0.00 0.00 +0.047 A ATOM 142 C LIG 1 -1.929 12.214 -0.117 0.00 0.00 +0.026 A ATOM 143 C LIG 1 -2.663 12.430 1.053 0.00 0.00 +0.002 A ATOM 144 C LIG 1 -3.240 11.368 1.743 0.00 0.00 +0.001 A ATOM 145 N LIG 1 -1.113 10.394 -1.650 0.00 0.00 -0.360 N ATOM 146 H LIG 1 -0.564 10.952 -2.286 0.00 0.00 +0.165 HD ATOM 147 C LIG 1 -3.099 10.054 1.278 0.00 0.00 +0.010 A ATOM 148 C LIG 1 -1.260 9.034 -1.715 0.00 0.00 +0.087 A ENDBRANCH 138 139 ENDBRANCH 16 138 TORSDOF 36