REMARK Name = BDB061498 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -5.565 2.855 -1.302 0.00 0.00 +0.159 C ATOM 2 C LIG 1 -5.360 2.191 -2.678 0.00 0.00 +0.234 C ATOM 3 O LIG 1 -5.596 2.812 -3.719 0.00 0.00 -0.274 OA ATOM 4 N LIG 1 -4.821 0.954 -2.796 0.00 0.00 -0.302 N ATOM 5 H LIG 1 -4.540 0.773 -3.754 0.00 0.00 +0.150 HD ATOM 6 C LIG 1 -4.397 -0.028 -1.783 0.00 0.00 +0.159 C ATOM 7 C LIG 1 -3.049 0.396 -1.147 0.00 0.00 +0.234 C ATOM 8 O LIG 1 -2.362 1.287 -1.664 0.00 0.00 -0.274 OA ATOM 9 N LIG 1 -2.581 -0.100 0.033 0.00 0.00 -0.302 N ATOM 10 H LIG 1 -1.666 0.308 0.203 0.00 0.00 +0.150 HD ATOM 11 C LIG 1 -2.825 -1.325 0.840 0.00 0.00 +0.163 C ATOM 12 C LIG 1 -1.911 -2.427 0.249 0.00 0.00 +0.234 C ATOM 13 O LIG 1 -2.047 -2.862 -0.894 0.00 0.00 -0.274 OA ATOM 14 N LIG 1 -0.779 -2.784 0.938 0.00 0.00 -0.302 N ATOM 15 H LIG 1 -0.165 -3.340 0.336 0.00 0.00 +0.150 HD ATOM 16 C LIG 1 -0.796 -3.324 2.295 0.00 0.00 +0.159 C ATOM 17 C LIG 1 0.548 -3.415 3.083 0.00 0.00 +0.237 C ATOM 18 O LIG 1 0.610 -4.177 4.057 0.00 0.00 -0.274 OA ATOM 19 N LIG 1 1.605 -2.573 2.822 0.00 0.00 -0.288 N ATOM 20 C LIG 1 1.797 -1.580 1.745 0.00 0.00 +0.162 C ATOM 21 C LIG 1 2.929 -0.694 2.282 0.00 0.00 +0.033 C ATOM 22 C LIG 1 3.763 -1.659 3.114 0.00 0.00 +0.021 C ATOM 23 C LIG 1 2.147 -2.287 0.408 0.00 0.00 +0.234 C ATOM 24 O LIG 1 1.709 -3.395 0.098 0.00 0.00 -0.274 OA ATOM 25 N LIG 1 2.845 -1.524 -0.501 0.00 0.00 -0.302 N ATOM 26 H LIG 1 2.342 -1.445 -1.380 0.00 0.00 +0.150 HD ATOM 27 C LIG 1 4.222 -1.943 -0.829 0.00 0.00 +0.159 C ATOM 28 C LIG 1 4.880 -0.865 -1.720 0.00 0.00 +0.234 C ATOM 29 O LIG 1 4.204 -0.220 -2.524 0.00 0.00 -0.274 OA ATOM 30 N LIG 1 6.228 -0.652 -1.655 0.00 0.00 -0.302 N ATOM 31 H LIG 1 6.564 0.059 -2.306 0.00 0.00 +0.150 HD ATOM 32 C LIG 1 7.252 -1.463 -0.993 0.00 0.00 +0.169 C ATOM 33 C LIG 1 8.389 -0.712 -0.255 0.00 0.00 +0.234 C ATOM 34 O LIG 1 9.423 -1.319 0.061 0.00 0.00 -0.274 OA ATOM 35 N LIG 1 8.283 0.545 0.233 0.00 0.00 -0.302 N ATOM 36 H LIG 1 9.189 0.853 0.584 0.00 0.00 +0.150 HD ATOM 37 C LIG 1 7.307 1.639 0.050 0.00 0.00 +0.159 C ATOM 38 C LIG 1 7.508 2.237 -1.370 0.00 0.00 +0.234 C ATOM 39 O LIG 1 8.049 1.569 -2.262 0.00 0.00 -0.274 OA ATOM 40 N LIG 1 7.044 3.456 -1.745 0.00 0.00 -0.305 N ATOM 41 H LIG 1 7.212 3.586 -2.735 0.00 0.00 +0.149 HD ATOM 42 C LIG 1 5.966 4.268 -1.195 0.00 0.00 +0.200 C ATOM 43 C LIG 1 4.639 3.905 -1.863 0.00 0.00 +0.231 C ATOM 44 O LIG 1 4.371 2.745 -2.174 0.00 0.00 -0.274 OA ATOM 45 N LIG 1 3.695 4.862 -2.083 0.00 0.00 -0.305 N ATOM 46 H LIG 1 2.841 4.495 -2.483 0.00 0.00 +0.149 HD ATOM 47 C LIG 1 3.765 6.277 -1.759 0.00 0.00 +0.200 C ATOM 48 C LIG 1 3.485 6.483 -0.272 0.00 0.00 +0.231 C ATOM 49 O LIG 1 4.393 6.367 0.551 0.00 0.00 -0.274 OA ATOM 50 N LIG 1 2.200 6.679 0.149 0.00 0.00 -0.302 N ATOM 51 H LIG 1 2.122 6.915 1.134 0.00 0.00 +0.150 HD ATOM 52 C LIG 1 1.001 6.846 -0.677 0.00 0.00 +0.168 C ATOM 53 C LIG 1 -0.261 6.412 0.081 0.00 0.00 +0.101 C ATOM 54 S LIG 1 -0.611 7.401 1.583 0.00 0.00 -0.149 S ATOM 55 C LIG 1 -2.330 6.856 1.880 0.00 0.00 +0.164 C ATOM 56 C LIG 1 -2.413 5.405 2.326 0.00 0.00 +0.223 C ATOM 57 O LIG 1 -1.619 4.920 3.136 0.00 0.00 -0.275 OA ATOM 58 N LIG 1 -3.394 4.577 1.881 0.00 0.00 -0.303 N ATOM 59 H LIG 1 -3.334 3.682 2.356 0.00 0.00 +0.149 HD ATOM 60 C LIG 1 -4.558 4.732 0.994 0.00 0.00 +0.165 C ATOM 61 C LIG 1 -4.135 4.835 -0.484 0.00 0.00 +0.234 C ATOM 62 O LIG 1 -3.264 5.622 -0.864 0.00 0.00 -0.274 OA ATOM 63 C LIG 1 2.700 -2.510 3.782 0.00 0.00 +0.109 C ATOM 64 N LIG 1 -4.781 4.105 -1.431 0.00 0.00 -0.302 N ATOM 65 H LIG 1 -4.420 4.284 -2.371 0.00 0.00 +0.150 HD ENDROOT BRANCH 52 66 ATOM 66 C LIG 1 0.921 8.284 -1.246 0.00 0.00 +0.232 C ATOM 67 O LIG 1 1.854 9.082 -1.201 0.00 0.00 -0.274 OA ATOM 68 N LIG 1 -0.195 8.613 -1.964 0.00 0.00 -0.328 N ATOM 69 H LIG 1 -0.264 9.582 -2.242 0.00 0.00 +0.145 HD ATOM 70 H LIG 1 -1.067 8.105 -1.894 0.00 0.00 +0.145 HD ENDBRANCH 52 66 BRANCH 60 71 ATOM 71 C LIG 1 -5.519 5.888 1.319 0.00 0.00 +0.087 C BRANCH 71 72 ATOM 72 C LIG 1 -6.301 5.694 2.594 0.00 0.00 +0.044 A ATOM 73 N LIG 1 -6.728 4.441 2.886 0.00 0.00 -0.260 NA ATOM 74 C LIG 1 -7.489 4.285 3.994 0.00 0.00 +0.111 A ATOM 75 C LIG 1 -7.869 5.329 4.821 0.00 0.00 +0.020 A ATOM 76 C LIG 1 -7.447 6.611 4.495 0.00 0.00 +0.003 A ATOM 77 C LIG 1 -6.653 6.800 3.365 0.00 0.00 +0.023 A ENDBRANCH 71 72 ENDBRANCH 60 71 BRANCH 37 78 ATOM 78 C LIG 1 7.470 2.583 1.258 0.00 0.00 +0.033 C BRANCH 78 79 ATOM 79 C LIG 1 8.564 3.665 1.217 0.00 0.00 +0.023 C BRANCH 79 80 ATOM 80 C LIG 1 9.960 3.247 0.753 0.00 0.00 +0.115 C BRANCH 80 81 ATOM 81 N LIG 1 10.406 2.048 1.452 0.00 0.00 -0.356 N ATOM 82 H LIG 1 10.314 2.122 2.461 0.00 0.00 +0.162 HD BRANCH 81 83 ATOM 83 C LIG 1 11.599 1.492 1.123 0.00 0.00 +0.188 C ATOM 84 N LIG 1 12.374 1.908 0.191 0.00 0.00 -0.269 NA ATOM 85 H LIG 1 13.207 1.322 0.154 0.00 0.00 +0.190 HD BRANCH 83 86 ATOM 86 N LIG 1 11.862 0.419 1.894 0.00 0.00 -0.370 N ATOM 87 H LIG 1 12.609 -0.173 1.550 0.00 0.00 +0.159 HD ATOM 88 H LIG 1 11.035 -0.147 2.075 0.00 0.00 +0.159 HD ENDBRANCH 83 86 ENDBRANCH 81 83 ENDBRANCH 80 81 ENDBRANCH 79 80 ENDBRANCH 78 79 ENDBRANCH 37 78 BRANCH 27 89 ATOM 89 C LIG 1 4.308 -3.329 -1.501 0.00 0.00 +0.032 C BRANCH 89 90 ATOM 90 C LIG 1 3.458 -3.471 -2.773 0.00 0.00 +0.003 C BRANCH 90 91 ATOM 91 C LIG 1 3.730 -4.766 -3.545 0.00 0.00 +0.015 C BRANCH 91 92 ATOM 92 C LIG 1 3.412 -6.032 -2.746 0.00 0.00 +0.077 C BRANCH 92 93 ATOM 93 N LIG 1 3.620 -7.221 -3.568 0.00 0.00 -0.330 NA ATOM 94 H LIG 1 4.564 -7.213 -3.953 0.00 0.00 +0.118 HD ATOM 95 H LIG 1 2.989 -7.196 -4.368 0.00 0.00 +0.118 HD ENDBRANCH 92 93 ENDBRANCH 91 92 ENDBRANCH 90 91 ENDBRANCH 89 90 ENDBRANCH 27 89 BRANCH 32 96 ATOM 96 C LIG 1 7.906 -2.388 -2.032 0.00 0.00 +0.152 C BRANCH 96 97 ATOM 97 C LIG 1 8.334 -3.687 -1.407 0.00 0.00 +0.307 C ATOM 98 O LIG 1 7.841 -4.217 -0.425 0.00 0.00 -0.251 OA BRANCH 97 99 ATOM 99 O LIG 1 9.304 -4.299 -2.111 0.00 0.00 -0.481 OA ATOM 100 H LIG 1 9.498 -5.120 -1.610 0.00 0.00 +0.295 HD ENDBRANCH 97 99 ENDBRANCH 96 97 ENDBRANCH 32 96 BRANCH 16 101 ATOM 101 C LIG 1 -1.487 -4.711 2.304 0.00 0.00 +0.033 C BRANCH 101 102 ATOM 102 C LIG 1 -0.787 -5.771 1.437 0.00 0.00 +0.023 C BRANCH 102 103 ATOM 103 C LIG 1 -1.423 -7.159 1.564 0.00 0.00 +0.115 C BRANCH 103 104 ATOM 104 N LIG 1 -2.755 -7.188 0.980 0.00 0.00 -0.356 N ATOM 105 H LIG 1 -3.324 -6.389 1.236 0.00 0.00 +0.162 HD BRANCH 104 106 ATOM 106 C LIG 1 -3.512 -8.303 0.908 0.00 0.00 +0.188 C ATOM 107 N LIG 1 -3.168 -9.520 1.106 0.00 0.00 -0.269 NA ATOM 108 H LIG 1 -2.171 -9.561 1.324 0.00 0.00 +0.190 HD BRANCH 106 109 ATOM 109 N LIG 1 -4.788 -8.019 0.587 0.00 0.00 -0.370 N ATOM 110 H LIG 1 -4.854 -7.435 -0.238 0.00 0.00 +0.159 HD ATOM 111 H LIG 1 -5.285 -8.892 0.427 0.00 0.00 +0.159 HD ENDBRANCH 106 109 ENDBRANCH 104 106 ENDBRANCH 103 104 ENDBRANCH 102 103 ENDBRANCH 101 102 ENDBRANCH 16 101 BRANCH 11 112 ATOM 112 C LIG 1 -4.301 -1.708 1.007 0.00 0.00 +0.067 C BRANCH 112 113 ATOM 113 C LIG 1 -4.593 -2.719 2.091 0.00 0.00 -0.045 A ATOM 114 C LIG 1 -5.132 -3.974 1.754 0.00 0.00 +0.004 A ATOM 115 C LIG 1 -5.398 -4.921 2.746 0.00 0.00 +0.000 A ATOM 116 C LIG 1 -5.136 -4.625 4.081 0.00 0.00 +0.000 A ATOM 117 C LIG 1 -4.625 -3.376 4.429 0.00 0.00 +0.000 A ATOM 118 C LIG 1 -4.362 -2.423 3.441 0.00 0.00 +0.004 A ENDBRANCH 112 113 ENDBRANCH 11 112 BRANCH 6 119 ATOM 119 C LIG 1 -4.320 -1.393 -2.481 0.00 0.00 +0.033 C BRANCH 119 120 ATOM 120 C LIG 1 -5.693 -1.935 -2.896 0.00 0.00 +0.023 C BRANCH 120 121 ATOM 121 C LIG 1 -5.577 -3.367 -3.424 0.00 0.00 +0.115 C BRANCH 121 122 ATOM 122 N LIG 1 -6.900 -3.901 -3.679 0.00 0.00 -0.356 N ATOM 123 H LIG 1 -7.500 -3.255 -4.185 0.00 0.00 +0.162 HD BRANCH 122 124 ATOM 124 C LIG 1 -7.122 -5.176 -4.072 0.00 0.00 +0.188 C ATOM 125 N LIG 1 -6.327 -6.176 -4.032 0.00 0.00 -0.269 NA ATOM 126 H LIG 1 -5.424 -5.889 -3.659 0.00 0.00 +0.190 HD BRANCH 124 127 ATOM 127 N LIG 1 -8.374 -5.341 -4.536 0.00 0.00 -0.370 N ATOM 128 H LIG 1 -9.074 -4.992 -3.893 0.00 0.00 +0.159 HD ATOM 129 H LIG 1 -8.532 -6.330 -4.721 0.00 0.00 +0.159 HD ENDBRANCH 124 127 ENDBRANCH 122 124 ENDBRANCH 121 122 ENDBRANCH 120 121 ENDBRANCH 119 120 ENDBRANCH 6 119 BRANCH 1 130 ATOM 130 C LIG 1 -7.042 3.194 -1.048 0.00 0.00 +0.034 C BRANCH 130 132 ATOM 131 C LIG 1 -8.257 1.026 -1.679 0.00 0.00 +0.007 C ATOM 132 C LIG 1 -7.970 2.055 -0.588 0.00 0.00 -0.015 C ATOM 133 C LIG 1 -7.486 1.368 0.688 0.00 0.00 +0.007 C ENDBRANCH 130 132 ENDBRANCH 1 130 TORSDOF 33