REMARK Name = BDB063295 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.619 7.460 0.725 0.00 0.00 -0.008 C ATOM 2 C LIG 1 1.565 7.006 1.853 0.00 0.00 +0.037 C ATOM 3 C LIG 1 2.864 6.328 1.395 0.00 0.00 +0.147 C ATOM 4 C LIG 1 2.583 5.255 0.315 0.00 0.00 +0.147 C ATOM 5 C LIG 1 1.744 5.808 -0.854 0.00 0.00 +0.034 C ATOM 6 C LIG 1 1.247 7.233 -0.650 0.00 0.00 +0.006 C ENDROOT BRANCH 3 7 ATOM 7 O LIG 1 3.430 5.779 2.599 0.00 0.00 -0.377 OA ATOM 8 C LIG 1 4.803 5.438 2.495 0.00 0.00 +0.194 C ENDBRANCH 3 7 BRANCH 1 9 ATOM 9 C LIG 1 -0.758 6.756 0.853 0.00 0.00 +0.010 C BRANCH 9 10 ATOM 10 C LIG 1 -1.594 7.293 2.041 0.00 0.00 +0.027 C ATOM 11 C LIG 1 -2.326 8.584 1.646 0.00 0.00 +0.011 C BRANCH 10 37 ATOM 12 C LIG 1 -1.143 1.862 -5.441 0.00 0.00 +0.146 C ATOM 13 C LIG 1 -1.223 0.378 -5.789 0.00 0.00 -0.044 C ATOM 14 C LIG 1 -2.277 -0.014 -6.798 0.00 0.00 +0.042 C ATOM 15 C LIG 1 -0.400 -0.570 -5.294 0.00 0.00 +0.001 C ATOM 16 C LIG 1 0.611 -0.389 -4.278 0.00 0.00 +0.000 C ATOM 17 C LIG 1 0.377 -0.289 -2.957 0.00 0.00 -0.000 C ATOM 18 C LIG 1 -0.918 -0.419 -2.336 0.00 0.00 -0.004 C ATOM 19 C LIG 1 -1.294 0.060 -1.141 0.00 0.00 -0.024 C ATOM 20 C LIG 1 -0.517 0.915 -0.157 0.00 0.00 +0.009 C ATOM 21 C LIG 1 -0.201 2.263 -0.815 0.00 0.00 +0.012 C ATOM 22 C LIG 1 -1.363 1.086 1.130 0.00 0.00 +0.018 C ATOM 23 C LIG 1 -0.611 1.375 2.444 0.00 0.00 +0.055 C ATOM 24 C LIG 1 0.288 2.600 2.445 0.00 0.00 +0.015 C ATOM 25 C LIG 1 -1.615 1.513 3.592 0.00 0.00 +0.167 C ATOM 26 O LIG 1 -2.752 1.966 3.405 0.00 0.00 -0.294 OA ATOM 27 C LIG 1 -1.152 1.020 4.963 0.00 0.00 +0.216 C ATOM 28 C LIG 1 -1.990 1.585 6.145 0.00 0.00 +0.176 C ATOM 29 C LIG 1 -1.579 2.978 6.622 0.00 0.00 -0.045 C ATOM 30 C LIG 1 -0.293 2.980 7.423 0.00 0.00 +0.041 C ATOM 31 C LIG 1 -2.251 4.145 6.487 0.00 0.00 -0.015 C ATOM 32 C LIG 1 -3.534 4.416 5.735 0.00 0.00 +0.075 C ATOM 33 C LIG 1 -4.716 4.394 6.707 0.00 0.00 +0.020 C ATOM 34 C LIG 1 -3.467 5.771 5.010 0.00 0.00 +0.143 C ATOM 35 O LIG 1 -4.400 6.584 5.049 0.00 0.00 -0.297 OA ATOM 36 C LIG 1 -2.251 6.089 4.163 0.00 0.00 +0.119 C ATOM 37 C LIG 1 -2.618 6.293 2.677 0.00 0.00 +0.186 C ATOM 38 O LIG 1 -2.542 4.986 2.064 0.00 0.00 -0.459 OA ATOM 39 C LIG 1 -3.266 4.659 0.962 0.00 0.00 +0.328 C ATOM 40 O LIG 1 -2.711 4.132 0.003 0.00 0.00 -0.249 OA ATOM 41 C LIG 1 -4.785 4.914 0.998 0.00 0.00 +0.185 C ATOM 42 N LIG 1 -5.455 4.227 -0.143 0.00 0.00 -0.282 N ATOM 43 C LIG 1 -6.116 2.964 0.153 0.00 0.00 +0.109 C ATOM 44 C LIG 1 -7.238 3.153 1.168 0.00 0.00 +0.019 C ATOM 45 C LIG 1 -6.899 4.200 2.225 0.00 0.00 +0.004 C ATOM 46 C LIG 1 -5.443 4.661 -1.471 0.00 0.00 +0.288 C ATOM 47 O LIG 1 -6.199 4.220 -2.337 0.00 0.00 -0.267 OA ATOM 48 C LIG 1 -4.440 5.720 -1.913 0.00 0.00 +0.276 C ATOM 49 O LIG 1 -4.199 6.677 -1.183 0.00 0.00 -0.281 OA ATOM 50 C LIG 1 -3.853 5.480 -3.336 0.00 0.00 +0.240 C ATOM 51 O LIG 1 -3.400 4.123 -3.384 0.00 0.00 -0.339 OA ATOM 52 C LIG 1 -2.426 3.854 -4.396 0.00 0.00 +0.125 C ATOM 53 C LIG 1 -1.118 4.554 -4.020 0.00 0.00 +0.032 C ATOM 54 C LIG 1 -1.353 5.869 -3.281 0.00 0.00 +0.011 C ATOM 55 C LIG 1 -2.705 6.503 -3.618 0.00 0.00 +0.054 C ATOM 56 C LIG 1 -2.702 7.093 -5.038 0.00 0.00 +0.013 C ATOM 57 C LIG 1 -5.397 4.436 2.333 0.00 0.00 +0.034 C ATOM 58 C LIG 1 -2.298 2.326 -4.535 0.00 0.00 +0.067 C BRANCH 50 59 ATOM 59 O LIG 1 -4.880 5.631 -4.310 0.00 0.00 -0.358 OA ATOM 60 H LIG 1 -5.561 4.972 -4.056 0.00 0.00 +0.213 HD ENDBRANCH 50 59 BRANCH 12 62 ATOM 61 C LIG 1 0.080 2.693 -7.312 0.00 0.00 +0.194 C ATOM 62 O LIG 1 -1.180 2.633 -6.653 0.00 0.00 -0.375 OA ENDBRANCH 12 62 BRANCH 27 63 ATOM 63 O LIG 1 -1.280 -0.412 4.888 0.00 0.00 -0.369 OA ATOM 64 C LIG 1 -0.259 -1.089 5.610 0.00 0.00 +0.195 C ENDBRANCH 27 63 BRANCH 28 65 ATOM 65 O LIG 1 -3.404 1.500 5.956 0.00 0.00 -0.384 OA ATOM 66 H LIG 1 -3.564 1.385 4.997 0.00 0.00 +0.210 HD ENDBRANCH 28 65 ENDBRANCH 10 37 ENDBRANCH 9 10 ENDBRANCH 1 9 BRANCH 4 67 ATOM 67 O LIG 1 3.834 4.762 -0.207 0.00 0.00 -0.374 OA BRANCH 67 68 ATOM 68 C LIG 1 3.730 3.538 -0.934 0.00 0.00 +0.160 C BRANCH 68 69 ATOM 69 C LIG 1 3.987 2.334 -0.028 0.00 0.00 +0.028 C BRANCH 69 70 ATOM 70 C LIG 1 4.027 1.035 -0.841 0.00 0.00 +0.008 C BRANCH 70 71 ATOM 71 C LIG 1 4.431 -0.189 -0.019 0.00 0.00 +0.059 C BRANCH 71 72 ATOM 72 C LIG 1 3.339 -0.741 0.820 0.00 0.00 +0.083 A ATOM 73 N LIG 1 3.120 -0.287 2.093 0.00 0.00 -0.135 NA ATOM 74 N LIG 1 2.134 -0.997 2.622 0.00 0.00 -0.065 NA ATOM 75 N LIG 1 1.707 -1.871 1.688 0.00 0.00 -0.249 N ATOM 76 C LIG 1 2.446 -1.758 0.547 0.00 0.00 +0.133 A BRANCH 75 77 ATOM 77 C LIG 1 0.696 -2.835 2.041 0.00 0.00 +0.173 C BRANCH 77 78 ATOM 78 C LIG 1 -0.159 -3.366 0.894 0.00 0.00 +0.183 C BRANCH 78 79 ATOM 79 O LIG 1 -0.900 -4.483 1.390 0.00 0.00 -0.376 OA BRANCH 79 80 ATOM 80 C LIG 1 -1.664 -5.137 0.371 0.00 0.00 +0.188 C BRANCH 80 81 ATOM 81 C LIG 1 -3.135 -4.733 0.423 0.00 0.00 +0.188 C BRANCH 81 82 ATOM 82 O LIG 1 -3.331 -3.487 -0.257 0.00 0.00 -0.375 OA BRANCH 82 83 ATOM 83 C LIG 1 -4.723 -3.230 -0.467 0.00 0.00 +0.188 C BRANCH 83 84 ATOM 84 C LIG 1 -4.922 -1.952 -1.289 0.00 0.00 +0.188 C BRANCH 84 85 ATOM 85 O LIG 1 -4.247 -1.933 -2.548 0.00 0.00 -0.375 OA BRANCH 85 86 ATOM 86 C LIG 1 -4.634 -2.959 -3.460 0.00 0.00 +0.188 C BRANCH 86 87 ATOM 87 C LIG 1 -3.435 -3.863 -3.735 0.00 0.00 +0.188 C BRANCH 87 88 ATOM 88 O LIG 1 -3.800 -4.921 -4.623 0.00 0.00 -0.375 OA BRANCH 88 89 ATOM 89 C LIG 1 -2.717 -5.841 -4.826 0.00 0.00 +0.188 C BRANCH 89 90 ATOM 90 C LIG 1 -1.760 -5.370 -5.928 0.00 0.00 +0.188 C BRANCH 90 91 ATOM 91 O LIG 1 -0.395 -5.619 -5.569 0.00 0.00 -0.377 OA BRANCH 91 92 ATOM 92 C LIG 1 0.183 -4.512 -4.876 0.00 0.00 +0.169 C BRANCH 92 93 ATOM 93 C LIG 1 1.489 -4.924 -4.217 0.00 0.00 +0.124 C BRANCH 93 94 ATOM 94 C LIG 1 1.255 -5.516 -2.841 0.00 0.00 +0.215 C ATOM 95 N LIG 1 2.417 -5.610 -2.094 0.00 0.00 -0.315 N ATOM 96 H LIG 1 3.287 -5.615 -2.616 0.00 0.00 +0.149 HD ATOM 97 O LIG 1 0.159 -5.865 -2.416 0.00 0.00 -0.276 OA BRANCH 95 98 ATOM 98 C LIG 1 2.410 -6.287 -0.814 0.00 0.00 +0.104 C BRANCH 98 99 ATOM 99 C LIG 1 3.662 -5.950 -0.014 0.00 0.00 +0.020 C BRANCH 99 100 ATOM 100 C LIG 1 3.664 -6.655 1.344 0.00 0.00 +0.025 C BRANCH 100 101 ATOM 101 C LIG 1 4.962 -6.431 2.128 0.00 0.00 +0.146 C BRANCH 101 102 ATOM 102 N LIG 1 6.152 -6.970 1.495 0.00 0.00 -0.246 N ATOM 103 C LIG 1 7.387 -6.388 1.464 0.00 0.00 +0.164 A ATOM 104 C LIG 1 8.201 -7.248 0.747 0.00 0.00 +0.086 A ATOM 105 C LIG 1 9.526 -6.841 0.552 0.00 0.00 +0.131 A ATOM 106 N LIG 1 9.929 -5.670 1.089 0.00 0.00 -0.220 NA ATOM 107 C LIG 1 9.036 -4.937 1.783 0.00 0.00 +0.225 A ATOM 108 C LIG 1 7.356 -8.342 0.404 0.00 0.00 +0.105 A ATOM 109 N LIG 1 7.742 -5.213 2.013 0.00 0.00 -0.216 NA ATOM 110 N LIG 1 6.103 -8.158 0.856 0.00 0.00 -0.169 NA BRANCH 108 111 ATOM 111 C LIG 1 7.687 -9.547 -0.351 0.00 0.00 +0.005 A ATOM 112 C LIG 1 6.914 -9.882 -1.479 0.00 0.00 +0.041 A ATOM 113 C LIG 1 7.264 -11.023 -2.204 0.00 0.00 +0.112 A ATOM 114 C LIG 1 8.334 -11.793 -1.778 0.00 0.00 +0.157 A ATOM 115 O LIG 1 8.466 -12.833 -2.650 0.00 0.00 -0.425 OA ATOM 116 C LIG 1 7.459 -12.636 -3.547 0.00 0.00 +0.286 A ATOM 117 C LIG 1 9.114 -11.520 -0.663 0.00 0.00 +0.049 A ATOM 118 N LIG 1 6.718 -11.572 -3.335 0.00 0.00 -0.196 NA ATOM 119 C LIG 1 8.762 -10.364 0.051 0.00 0.00 +0.014 A BRANCH 116 120 ATOM 120 N LIG 1 7.354 -13.528 -4.530 0.00 0.00 -0.313 N ATOM 121 H LIG 1 7.819 -14.419 -4.421 0.00 0.00 +0.147 HD ATOM 122 H LIG 1 6.467 -13.555 -5.021 0.00 0.00 +0.147 HD ENDBRANCH 116 120 ENDBRANCH 108 111 BRANCH 105 123 ATOM 123 N LIG 1 10.473 -7.545 -0.179 0.00 0.00 -0.342 N ATOM 124 H LIG 1 10.104 -8.074 -0.961 0.00 0.00 +0.144 HD ATOM 125 H LIG 1 11.269 -6.952 -0.388 0.00 0.00 +0.144 HD ENDBRANCH 105 123 ENDBRANCH 101 102 ENDBRANCH 100 101 ENDBRANCH 99 100 ENDBRANCH 98 99 ENDBRANCH 95 98 ENDBRANCH 93 94 ENDBRANCH 92 93 ENDBRANCH 91 92 ENDBRANCH 90 91 ENDBRANCH 89 90 ENDBRANCH 88 89 ENDBRANCH 87 88 ENDBRANCH 86 87 ENDBRANCH 85 86 ENDBRANCH 84 85 ENDBRANCH 83 84 ENDBRANCH 82 83 ENDBRANCH 81 82 ENDBRANCH 80 81 ENDBRANCH 79 80 ENDBRANCH 78 79 ENDBRANCH 77 78 ENDBRANCH 75 77 ENDBRANCH 71 72 ENDBRANCH 70 71 ENDBRANCH 69 70 ENDBRANCH 68 69 ENDBRANCH 67 68 ENDBRANCH 4 67 TORSDOF 40