REMARK Name = BDB060267 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.124 -2.096 -0.490 0.00 0.00 +0.170 C ENDROOT BRANCH 1 4 ATOM 2 C LIG 1 -5.132 1.276 -0.768 0.00 0.00 +0.165 C ATOM 3 N LIG 1 -4.695 -0.144 -0.858 0.00 0.00 -0.286 N ATOM 4 C LIG 1 -3.377 -0.565 -0.694 0.00 0.00 +0.237 C ATOM 5 O LIG 1 -2.425 0.219 -0.580 0.00 0.00 -0.274 OA ATOM 6 C LIG 1 -5.821 -0.993 -0.440 0.00 0.00 +0.145 C ATOM 7 C LIG 1 -6.909 -0.044 0.038 0.00 0.00 +0.186 C ATOM 8 F LIG 1 -7.565 -0.531 1.112 0.00 0.00 -0.244 F ATOM 9 C LIG 1 -6.125 1.193 0.407 0.00 0.00 +0.070 C BRANCH 2 12 ATOM 10 N LIG 1 -4.948 3.792 -0.836 0.00 0.00 -0.302 N ATOM 11 H LIG 1 -4.443 4.592 -0.459 0.00 0.00 +0.150 HD ATOM 12 C LIG 1 -4.302 2.586 -0.633 0.00 0.00 +0.234 C ATOM 13 O LIG 1 -3.119 2.649 -0.303 0.00 0.00 -0.274 OA BRANCH 10 14 ATOM 14 C LIG 1 -6.249 4.021 -1.421 0.00 0.00 +0.159 C BRANCH 14 17 ATOM 15 N LIG 1 -5.471 5.016 -3.624 0.00 0.00 -0.300 N ATOM 16 H LIG 1 -5.963 5.907 -3.532 0.00 0.00 +0.150 HD ATOM 17 C LIG 1 -6.081 3.984 -2.966 0.00 0.00 +0.234 C ATOM 18 O LIG 1 -6.503 3.004 -3.594 0.00 0.00 -0.274 OA BRANCH 15 19 ATOM 19 C LIG 1 -4.030 5.276 -3.421 0.00 0.00 +0.187 C BRANCH 19 22 ATOM 20 N LIG 1 -2.943 6.734 -1.651 0.00 0.00 -0.305 N ATOM 21 H LIG 1 -2.988 7.657 -1.214 0.00 0.00 +0.149 HD ATOM 22 C LIG 1 -3.935 6.551 -2.558 0.00 0.00 +0.236 C ATOM 23 O LIG 1 -4.811 7.421 -2.661 0.00 0.00 -0.274 OA BRANCH 20 24 ATOM 24 C LIG 1 -1.840 5.868 -1.291 0.00 0.00 +0.200 C BRANCH 24 27 ATOM 25 N LIG 1 -1.928 4.657 0.834 0.00 0.00 -0.302 N ATOM 26 H LIG 1 -2.205 3.855 0.262 0.00 0.00 +0.150 HD ATOM 27 C LIG 1 -1.709 5.868 0.242 0.00 0.00 +0.231 C ATOM 28 O LIG 1 -1.431 6.879 0.876 0.00 0.00 -0.274 OA BRANCH 25 29 ATOM 29 C LIG 1 -1.378 4.277 2.133 0.00 0.00 +0.163 C BRANCH 29 32 ATOM 30 N LIG 1 0.069 2.455 1.124 0.00 0.00 -0.302 N ATOM 31 H LIG 1 0.424 1.515 1.280 0.00 0.00 +0.150 HD ATOM 32 C LIG 1 -0.820 2.820 2.109 0.00 0.00 +0.234 C ATOM 33 O LIG 1 -1.027 2.008 3.011 0.00 0.00 -0.274 OA BRANCH 30 34 ATOM 34 C LIG 1 0.859 3.312 0.231 0.00 0.00 +0.163 C BRANCH 34 37 ATOM 35 N LIG 1 0.166 1.852 -1.609 0.00 0.00 -0.302 N ATOM 36 H LIG 1 -0.614 1.615 -0.995 0.00 0.00 +0.150 HD ATOM 37 C LIG 1 1.249 2.488 -1.029 0.00 0.00 +0.234 C ATOM 38 O LIG 1 2.379 2.500 -1.514 0.00 0.00 -0.274 OA BRANCH 35 39 ATOM 39 C LIG 1 0.312 1.047 -2.824 0.00 0.00 +0.159 C BRANCH 39 40 ATOM 40 C LIG 1 1.175 -0.197 -2.489 0.00 0.00 +0.231 C ATOM 41 O LIG 1 1.314 -0.632 -1.343 0.00 0.00 -0.274 OA ATOM 42 N LIG 1 1.720 -0.901 -3.530 0.00 0.00 -0.328 N ATOM 43 H LIG 1 2.029 -0.429 -4.370 0.00 0.00 +0.145 HD ATOM 44 H LIG 1 2.393 -1.606 -3.217 0.00 0.00 +0.145 HD ENDBRANCH 39 40 BRANCH 39 45 ATOM 45 C LIG 1 0.825 1.900 -4.001 0.00 0.00 +0.034 C BRANCH 45 47 ATOM 46 C LIG 1 -1.244 1.904 -5.491 0.00 0.00 +0.007 C ATOM 47 C LIG 1 0.229 1.513 -5.378 0.00 0.00 -0.015 C ATOM 48 C LIG 1 1.019 2.218 -6.484 0.00 0.00 +0.007 C ENDBRANCH 45 47 ENDBRANCH 39 45 ENDBRANCH 35 39 ENDBRANCH 34 37 BRANCH 34 49 ATOM 49 C LIG 1 2.084 3.904 0.950 0.00 0.00 +0.067 C BRANCH 49 50 ATOM 50 C LIG 1 2.385 5.319 0.503 0.00 0.00 -0.045 A ATOM 51 C LIG 1 3.213 5.565 -0.602 0.00 0.00 +0.004 A ATOM 52 C LIG 1 3.472 6.877 -1.010 0.00 0.00 +0.000 A ATOM 53 C LIG 1 2.881 7.951 -0.354 0.00 0.00 +0.000 A ATOM 54 C LIG 1 2.055 7.717 0.741 0.00 0.00 +0.000 A ATOM 55 C LIG 1 1.814 6.410 1.176 0.00 0.00 +0.004 A ENDBRANCH 49 50 ENDBRANCH 34 49 ENDBRANCH 30 34 ENDBRANCH 29 32 BRANCH 29 56 ATOM 56 C LIG 1 -2.319 4.575 3.316 0.00 0.00 +0.067 C BRANCH 56 57 ATOM 57 C LIG 1 -3.685 3.924 3.366 0.00 0.00 -0.040 A ATOM 58 C LIG 1 -4.830 4.599 2.909 0.00 0.00 +0.042 A ATOM 59 C LIG 1 -6.086 4.018 3.040 0.00 0.00 +0.126 A ATOM 60 F LIG 1 -7.170 4.689 2.612 0.00 0.00 -0.205 F ATOM 61 C LIG 1 -6.254 2.779 3.627 0.00 0.00 +0.076 A ATOM 62 C LIG 1 -5.135 2.115 4.092 0.00 0.00 +0.126 A ATOM 63 F LIG 1 -5.270 0.929 4.712 0.00 0.00 -0.205 F ATOM 64 C LIG 1 -3.861 2.657 3.947 0.00 0.00 +0.042 A ENDBRANCH 56 57 ENDBRANCH 29 56 ENDBRANCH 25 29 ENDBRANCH 24 27 ENDBRANCH 20 24 ENDBRANCH 19 22 BRANCH 19 65 ATOM 65 C LIG 1 -3.284 5.454 -4.767 0.00 0.00 +0.141 C ATOM 66 C LIG 1 -3.874 6.528 -5.667 0.00 0.00 +0.040 C BRANCH 65 67 ATOM 67 O LIG 1 -1.917 5.755 -4.522 0.00 0.00 -0.390 OA ATOM 68 H LIG 1 -1.350 5.235 -5.127 0.00 0.00 +0.210 HD ENDBRANCH 65 67 ENDBRANCH 19 65 ENDBRANCH 15 19 ENDBRANCH 14 17 BRANCH 14 69 ATOM 69 C LIG 1 -6.926 5.281 -0.895 0.00 0.00 +0.043 C BRANCH 69 70 ATOM 70 C LIG 1 -8.398 5.366 -1.316 0.00 0.00 +0.123 C BRANCH 70 71 ATOM 71 C LIG 1 -8.565 6.358 -2.434 0.00 0.00 +0.305 C ATOM 72 O LIG 1 -8.642 7.566 -2.251 0.00 0.00 -0.251 OA BRANCH 71 73 ATOM 73 O LIG 1 -8.610 5.801 -3.665 0.00 0.00 -0.481 OA ATOM 74 H LIG 1 -8.659 4.832 -3.670 0.00 0.00 +0.295 HD ENDBRANCH 71 73 ENDBRANCH 70 71 ENDBRANCH 69 70 ENDBRANCH 14 69 ENDBRANCH 10 14 ENDBRANCH 2 12 ENDBRANCH 1 4 BRANCH 1 75 ATOM 75 N LIG 1 -3.969 -3.050 -1.242 0.00 0.00 -0.302 N ATOM 76 H LIG 1 -3.901 -2.960 -2.255 0.00 0.00 +0.150 HD ATOM 77 C LIG 1 -4.147 -4.335 -0.729 0.00 0.00 +0.234 C ATOM 78 O LIG 1 -4.046 -4.590 0.466 0.00 0.00 -0.274 OA BRANCH 77 79 ATOM 79 C LIG 1 -4.408 -5.427 -1.793 0.00 0.00 +0.159 C BRANCH 79 80 ATOM 80 N LIG 1 -4.227 -6.782 -1.243 0.00 0.00 -0.303 N ATOM 81 H LIG 1 -5.055 -7.337 -1.044 0.00 0.00 +0.149 HD ATOM 82 C LIG 1 -3.070 -7.510 -1.218 0.00 0.00 +0.231 C ATOM 83 O LIG 1 -3.099 -8.732 -1.113 0.00 0.00 -0.274 OA BRANCH 82 84 ATOM 84 C LIG 1 -1.764 -6.759 -1.417 0.00 0.00 +0.200 C BRANCH 84 85 ATOM 85 N LIG 1 -0.648 -7.487 -0.846 0.00 0.00 -0.305 N ATOM 86 H LIG 1 -0.809 -8.428 -0.507 0.00 0.00 +0.149 HD ATOM 87 C LIG 1 0.577 -6.874 -0.816 0.00 0.00 +0.234 C ATOM 88 O LIG 1 0.784 -5.833 -1.447 0.00 0.00 -0.274 OA BRANCH 87 89 ATOM 89 C LIG 1 1.707 -7.549 0.003 0.00 0.00 +0.161 C BRANCH 89 90 ATOM 90 N LIG 1 2.854 -6.606 0.035 0.00 0.00 -0.302 N ATOM 91 H LIG 1 3.437 -6.636 -0.796 0.00 0.00 +0.150 HD ATOM 92 C LIG 1 3.171 -5.502 0.768 0.00 0.00 +0.234 C ATOM 93 O LIG 1 4.129 -4.839 0.353 0.00 0.00 -0.274 OA BRANCH 92 94 ATOM 94 C LIG 1 2.380 -5.064 2.025 0.00 0.00 +0.162 C ATOM 95 N LIG 1 3.086 -3.967 2.690 0.00 0.00 -0.288 N ATOM 96 C LIG 1 4.311 -4.181 3.291 0.00 0.00 +0.237 C ATOM 97 O LIG 1 4.701 -5.307 3.597 0.00 0.00 -0.274 OA ATOM 98 C LIG 1 2.254 -2.788 2.828 0.00 0.00 +0.109 C ATOM 99 C LIG 1 1.242 -2.934 1.717 0.00 0.00 +0.021 C ATOM 100 C LIG 1 1.022 -4.445 1.674 0.00 0.00 +0.033 C BRANCH 96 101 ATOM 101 C LIG 1 5.216 -2.933 3.462 0.00 0.00 +0.159 C BRANCH 101 102 ATOM 102 N LIG 1 5.237 -2.431 4.828 0.00 0.00 -0.302 N ATOM 103 H LIG 1 5.411 -3.132 5.531 0.00 0.00 +0.150 HD ATOM 104 C LIG 1 5.263 -1.174 5.340 0.00 0.00 +0.234 C ATOM 105 O LIG 1 5.460 -1.092 6.559 0.00 0.00 -0.274 OA BRANCH 104 106 ATOM 106 C LIG 1 4.814 0.129 4.572 0.00 0.00 +0.159 C BRANCH 106 107 ATOM 107 N LIG 1 5.158 0.321 3.160 0.00 0.00 -0.302 N ATOM 108 H LIG 1 5.149 -0.446 2.504 0.00 0.00 +0.150 HD ATOM 109 C LIG 1 5.316 1.562 2.578 0.00 0.00 +0.235 C ATOM 110 O LIG 1 5.041 2.618 3.151 0.00 0.00 -0.274 OA BRANCH 109 111 ATOM 111 C LIG 1 5.945 1.524 1.166 0.00 0.00 +0.168 C BRANCH 111 112 ATOM 112 N LIG 1 5.043 0.940 0.160 0.00 0.00 -0.302 N ATOM 113 H LIG 1 4.684 1.548 -0.573 0.00 0.00 +0.150 HD ATOM 114 C LIG 1 5.127 -0.405 -0.102 0.00 0.00 +0.230 C ATOM 115 O LIG 1 5.288 -1.216 0.816 0.00 0.00 -0.274 OA BRANCH 114 116 ATOM 116 C LIG 1 5.084 -0.887 -1.572 0.00 0.00 +0.138 C BRANCH 116 117 ATOM 117 N LIG 1 3.989 -1.855 -1.776 0.00 0.00 -0.320 NA ATOM 118 H LIG 1 4.189 -2.674 -1.188 0.00 0.00 +0.119 HD ATOM 119 H LIG 1 3.133 -1.468 -1.345 0.00 0.00 +0.119 HD ENDBRANCH 116 117 BRANCH 116 120 ATOM 120 C LIG 1 5.068 0.219 -2.632 0.00 0.00 +0.031 C BRANCH 120 121 ATOM 121 C LIG 1 5.451 -0.232 -4.056 0.00 0.00 -0.015 C ATOM 122 C LIG 1 5.357 0.966 -4.995 0.00 0.00 +0.007 C ATOM 123 C LIG 1 6.862 -0.832 -4.114 0.00 0.00 +0.007 C ENDBRANCH 120 121 ENDBRANCH 116 120 ENDBRANCH 114 116 ENDBRANCH 111 112 BRANCH 111 124 ATOM 124 C LIG 1 6.397 2.932 0.727 0.00 0.00 +0.097 C BRANCH 124 125 ATOM 125 S LIG 1 7.879 3.509 1.641 0.00 0.00 -0.176 S ATOM 126 H LIG 1 7.280 3.634 2.838 0.00 0.00 +0.102 HD ENDBRANCH 124 125 ENDBRANCH 111 124 ENDBRANCH 109 111 ENDBRANCH 106 107 BRANCH 106 127 ATOM 127 C LIG 1 3.301 0.312 4.814 0.00 0.00 +0.034 C BRANCH 127 128 ATOM 128 C LIG 1 2.904 1.646 5.474 0.00 0.00 -0.015 C ATOM 129 C LIG 1 1.381 1.764 5.510 0.00 0.00 +0.007 C ATOM 130 C LIG 1 3.475 1.839 6.875 0.00 0.00 +0.007 C ENDBRANCH 127 128 ENDBRANCH 106 127 ENDBRANCH 104 106 ENDBRANCH 101 102 BRANCH 101 131 ATOM 131 C LIG 1 6.637 -3.295 2.970 0.00 0.00 +0.033 C BRANCH 131 132 ATOM 132 C LIG 1 7.647 -2.149 3.037 0.00 0.00 +0.023 C BRANCH 132 133 ATOM 133 C LIG 1 8.811 -2.325 2.062 0.00 0.00 +0.115 C BRANCH 133 134 ATOM 134 N LIG 1 9.658 -1.133 2.091 0.00 0.00 -0.356 N ATOM 135 H LIG 1 9.873 -0.840 3.040 0.00 0.00 +0.162 HD BRANCH 134 136 ATOM 136 C LIG 1 10.719 -0.945 1.277 0.00 0.00 +0.188 C ATOM 137 N LIG 1 11.064 -1.598 0.233 0.00 0.00 -0.269 NA ATOM 138 H LIG 1 10.400 -2.366 0.064 0.00 0.00 +0.190 HD BRANCH 136 139 ATOM 139 N LIG 1 11.500 0.056 1.724 0.00 0.00 -0.370 N ATOM 140 H LIG 1 12.228 0.210 1.030 0.00 0.00 +0.159 HD ATOM 141 H LIG 1 10.975 0.920 1.820 0.00 0.00 +0.159 HD ENDBRANCH 136 139 ENDBRANCH 134 136 ENDBRANCH 133 134 ENDBRANCH 132 133 ENDBRANCH 131 132 ENDBRANCH 101 131 ENDBRANCH 96 101 ENDBRANCH 92 94 ENDBRANCH 89 90 BRANCH 89 142 ATOM 142 C LIG 1 1.414 -8.244 1.358 0.00 0.00 +0.012 C ATOM 143 C LIG 1 0.117 -7.844 2.055 0.00 0.00 +0.009 C ATOM 144 C LIG 1 1.427 -9.766 1.184 0.00 0.00 +0.009 C ENDBRANCH 89 142 ENDBRANCH 87 89 ENDBRANCH 84 85 ENDBRANCH 82 84 ENDBRANCH 79 80 BRANCH 79 145 ATOM 145 C LIG 1 -5.803 -5.306 -2.418 0.00 0.00 +0.034 C BRANCH 145 146 ATOM 146 C LIG 1 -5.869 -6.103 -3.736 0.00 0.00 -0.015 C ATOM 147 C LIG 1 -7.126 -6.957 -3.829 0.00 0.00 +0.007 C ATOM 148 C LIG 1 -5.767 -5.160 -4.939 0.00 0.00 +0.007 C ENDBRANCH 145 146 ENDBRANCH 79 145 ENDBRANCH 77 79 ENDBRANCH 1 75 BRANCH 1 149 ATOM 149 C LIG 1 -1.638 -2.443 -0.704 0.00 0.00 +0.152 C BRANCH 149 150 ATOM 150 C LIG 1 -1.364 -2.520 -2.178 0.00 0.00 +0.307 C ATOM 151 O LIG 1 -1.534 -1.654 -3.013 0.00 0.00 -0.251 OA BRANCH 150 152 ATOM 152 O LIG 1 -0.900 -3.736 -2.552 0.00 0.00 -0.481 OA ATOM 153 H LIG 1 -0.557 -3.642 -3.463 0.00 0.00 +0.295 HD ENDBRANCH 150 152 ENDBRANCH 149 150 ENDBRANCH 1 149 TORSDOF 60