REMARK Name = BDB065151 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.814 -5.410 -3.245 0.00 0.00 +0.163 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 0.661 -5.698 -2.914 0.00 0.00 +0.234 C ATOM 3 N LIG 1 1.063 -5.383 -1.627 0.00 0.00 -0.302 N ATOM 4 H LIG 1 0.387 -4.930 -1.010 0.00 0.00 +0.150 HD ATOM 5 O LIG 1 1.410 -6.270 -3.707 0.00 0.00 -0.274 OA BRANCH 3 6 ATOM 6 C LIG 1 2.426 -5.675 -1.196 0.00 0.00 +0.159 C BRANCH 6 7 ATOM 7 C LIG 1 2.542 -6.145 0.286 0.00 0.00 +0.234 C ATOM 8 N LIG 1 2.767 -5.155 1.213 0.00 0.00 -0.302 N ATOM 9 H LIG 1 2.360 -4.250 0.970 0.00 0.00 +0.150 HD ATOM 10 O LIG 1 2.484 -7.341 0.547 0.00 0.00 -0.274 OA BRANCH 8 11 ATOM 11 C LIG 1 2.919 -5.291 2.674 0.00 0.00 +0.159 C BRANCH 11 12 ATOM 12 C LIG 1 4.017 -4.332 3.214 0.00 0.00 +0.234 C ATOM 13 N LIG 1 4.931 -3.917 2.265 0.00 0.00 -0.302 N ATOM 14 H LIG 1 4.628 -4.029 1.304 0.00 0.00 +0.150 HD ATOM 15 O LIG 1 4.105 -4.020 4.399 0.00 0.00 -0.274 OA BRANCH 13 16 ATOM 16 C LIG 1 5.908 -2.862 2.551 0.00 0.00 +0.159 C BRANCH 16 17 ATOM 17 C LIG 1 5.106 -1.556 2.383 0.00 0.00 +0.234 C ATOM 18 N LIG 1 5.385 -0.545 3.268 0.00 0.00 -0.302 N ATOM 19 H LIG 1 6.340 -0.473 3.628 0.00 0.00 +0.150 HD ATOM 20 O LIG 1 4.224 -1.455 1.527 0.00 0.00 -0.274 OA BRANCH 18 21 ATOM 21 C LIG 1 4.548 0.646 3.291 0.00 0.00 +0.159 C BRANCH 21 22 ATOM 22 C LIG 1 4.731 1.482 2.002 0.00 0.00 +0.234 C ATOM 23 N LIG 1 3.537 1.803 1.385 0.00 0.00 -0.302 N ATOM 24 H LIG 1 2.664 1.582 1.859 0.00 0.00 +0.150 HD ATOM 25 O LIG 1 5.831 1.793 1.550 0.00 0.00 -0.274 OA BRANCH 23 26 ATOM 26 C LIG 1 3.474 2.483 0.095 0.00 0.00 +0.159 C BRANCH 26 27 ATOM 27 C LIG 1 3.208 3.991 0.275 0.00 0.00 +0.234 C ATOM 28 N LIG 1 3.506 4.752 -0.840 0.00 0.00 -0.302 N ATOM 29 H LIG 1 3.563 4.268 -1.731 0.00 0.00 +0.150 HD ATOM 30 O LIG 1 2.746 4.473 1.308 0.00 0.00 -0.274 OA BRANCH 28 31 ATOM 31 C LIG 1 3.230 6.186 -0.936 0.00 0.00 +0.167 C BRANCH 31 32 ATOM 32 C LIG 1 3.590 6.620 -2.370 0.00 0.00 +0.231 C ATOM 33 O LIG 1 2.891 6.294 -3.330 0.00 0.00 -0.274 OA ATOM 34 N LIG 1 4.790 7.223 -2.586 0.00 0.00 -0.328 N ATOM 35 H LIG 1 5.063 7.293 -3.559 0.00 0.00 +0.145 HD ATOM 36 H LIG 1 5.554 7.097 -1.921 0.00 0.00 +0.145 HD ENDBRANCH 31 32 BRANCH 31 37 ATOM 37 C LIG 1 3.798 7.072 0.171 0.00 0.00 +0.127 C BRANCH 37 38 ATOM 38 C LIG 1 5.212 6.696 0.533 0.00 0.00 +0.213 C ATOM 39 O LIG 1 6.146 6.797 -0.255 0.00 0.00 -0.276 OA ATOM 40 N LIG 1 5.385 6.224 1.800 0.00 0.00 -0.329 N ATOM 41 H LIG 1 6.294 5.799 1.952 0.00 0.00 +0.145 HD ATOM 42 H LIG 1 4.615 5.724 2.244 0.00 0.00 +0.145 HD ENDBRANCH 37 38 ENDBRANCH 31 37 ENDBRANCH 28 31 ENDBRANCH 26 27 BRANCH 26 43 ATOM 43 C LIG 1 2.461 1.796 -0.826 0.00 0.00 +0.043 C BRANCH 43 44 ATOM 44 C LIG 1 0.987 1.964 -0.422 0.00 0.00 +0.123 C BRANCH 44 45 ATOM 45 C LIG 1 0.139 0.879 -1.044 0.00 0.00 +0.305 C ATOM 46 O LIG 1 0.580 -0.065 -1.683 0.00 0.00 -0.251 OA BRANCH 45 47 ATOM 47 O LIG 1 -1.183 1.018 -0.819 0.00 0.00 -0.481 OA ATOM 48 H LIG 1 -1.462 1.813 -0.299 0.00 0.00 +0.295 HD ENDBRANCH 45 47 ENDBRANCH 44 45 ENDBRANCH 43 44 ENDBRANCH 26 43 ENDBRANCH 23 26 ENDBRANCH 21 22 BRANCH 21 49 ATOM 49 C LIG 1 4.727 1.499 4.556 0.00 0.00 +0.034 C BRANCH 49 50 ATOM 50 C LIG 1 6.176 1.976 4.821 0.00 0.00 -0.015 C ATOM 51 C LIG 1 6.229 3.497 4.986 0.00 0.00 +0.007 C ATOM 52 C LIG 1 6.747 1.299 6.072 0.00 0.00 +0.007 C ENDBRANCH 49 50 ENDBRANCH 21 49 ENDBRANCH 18 21 ENDBRANCH 16 17 BRANCH 16 53 ATOM 53 C LIG 1 7.067 -2.948 1.546 0.00 0.00 +0.043 C BRANCH 53 54 ATOM 54 C LIG 1 8.428 -2.560 2.114 0.00 0.00 +0.123 C BRANCH 54 55 ATOM 55 C LIG 1 8.521 -1.089 2.375 0.00 0.00 +0.305 C ATOM 56 O LIG 1 8.133 -0.510 3.382 0.00 0.00 -0.251 OA BRANCH 55 57 ATOM 57 O LIG 1 9.051 -0.402 1.345 0.00 0.00 -0.481 OA ATOM 58 H LIG 1 8.971 0.535 1.619 0.00 0.00 +0.295 HD ENDBRANCH 55 57 ENDBRANCH 54 55 ENDBRANCH 53 54 ENDBRANCH 16 53 ENDBRANCH 13 16 ENDBRANCH 11 12 BRANCH 11 59 ATOM 59 C LIG 1 3.000 -6.673 3.349 0.00 0.00 +0.034 C BRANCH 59 60 ATOM 60 C LIG 1 4.182 -7.631 3.076 0.00 0.00 -0.015 C ATOM 61 C LIG 1 5.570 -7.027 3.268 0.00 0.00 +0.007 C ATOM 62 C LIG 1 4.034 -8.849 4.008 0.00 0.00 +0.007 C ENDBRANCH 59 60 ENDBRANCH 11 59 ENDBRANCH 8 11 ENDBRANCH 6 7 BRANCH 6 63 ATOM 63 C LIG 1 3.375 -4.516 -1.575 0.00 0.00 +0.032 C BRANCH 63 64 ATOM 64 C LIG 1 4.865 -4.862 -1.465 0.00 0.00 +0.003 C BRANCH 64 65 ATOM 65 C LIG 1 5.320 -5.891 -2.509 0.00 0.00 +0.015 C BRANCH 65 66 ATOM 66 C LIG 1 6.840 -6.063 -2.564 0.00 0.00 +0.077 C BRANCH 66 67 ATOM 67 N LIG 1 7.523 -4.899 -3.122 0.00 0.00 -0.330 NA ATOM 68 H LIG 1 7.350 -4.072 -2.555 0.00 0.00 +0.118 HD ATOM 69 H LIG 1 7.138 -4.700 -4.046 0.00 0.00 +0.118 HD ENDBRANCH 66 67 ENDBRANCH 65 66 ENDBRANCH 64 65 ENDBRANCH 63 64 ENDBRANCH 6 63 ENDBRANCH 3 6 ENDBRANCH 1 2 BRANCH 1 71 ATOM 70 C LIG 1 -2.712 -4.325 -2.079 0.00 0.00 +0.234 C ATOM 71 N LIG 1 -1.377 -4.360 -2.413 0.00 0.00 -0.302 N ATOM 72 H LIG 1 -0.842 -3.501 -2.312 0.00 0.00 +0.150 HD ATOM 73 O LIG 1 -3.465 -5.278 -2.261 0.00 0.00 -0.274 OA BRANCH 70 74 ATOM 74 C LIG 1 -3.217 -2.980 -1.498 0.00 0.00 +0.159 C BRANCH 74 76 ATOM 75 C LIG 1 -1.509 -2.560 0.287 0.00 0.00 +0.234 C ATOM 76 N LIG 1 -2.826 -2.674 -0.118 0.00 0.00 -0.302 N ATOM 77 H LIG 1 -3.466 -2.041 0.352 0.00 0.00 +0.150 HD ATOM 78 O LIG 1 -0.558 -3.058 -0.314 0.00 0.00 -0.274 OA BRANCH 75 79 ATOM 79 C LIG 1 -1.296 -1.657 1.516 0.00 0.00 +0.169 C BRANCH 79 81 ATOM 80 C LIG 1 -2.844 -0.326 3.027 0.00 0.00 +0.234 C ATOM 81 N LIG 1 -2.514 -1.439 2.304 0.00 0.00 -0.302 N ATOM 82 H LIG 1 -3.085 -2.251 2.523 0.00 0.00 +0.150 HD ATOM 83 O LIG 1 -3.820 -0.399 3.780 0.00 0.00 -0.274 OA BRANCH 80 84 ATOM 84 C LIG 1 -2.034 0.990 2.903 0.00 0.00 +0.159 C BRANCH 84 86 ATOM 85 C LIG 1 -3.230 2.759 1.660 0.00 0.00 +0.234 C ATOM 86 N LIG 1 -2.972 2.105 2.843 0.00 0.00 -0.302 N ATOM 87 H LIG 1 -3.687 2.094 3.566 0.00 0.00 +0.150 HD ATOM 88 O LIG 1 -2.519 2.598 0.661 0.00 0.00 -0.274 OA BRANCH 85 89 ATOM 89 C LIG 1 -4.387 3.786 1.671 0.00 0.00 +0.163 C BRANCH 89 91 ATOM 90 C LIG 1 -5.183 5.510 0.075 0.00 0.00 +0.236 C ATOM 91 N LIG 1 -4.499 4.343 0.318 0.00 0.00 -0.302 N ATOM 92 H LIG 1 -4.120 3.783 -0.439 0.00 0.00 +0.150 HD ATOM 93 O LIG 1 -5.697 6.159 0.982 0.00 0.00 -0.274 OA BRANCH 90 94 ATOM 94 C LIG 1 -5.300 5.937 -1.404 0.00 0.00 +0.187 C BRANCH 94 96 ATOM 95 C LIG 1 -7.540 5.695 -2.428 0.00 0.00 +0.234 C ATOM 96 N LIG 1 -6.707 6.357 -1.564 0.00 0.00 -0.300 N ATOM 97 H LIG 1 -7.167 6.496 -0.665 0.00 0.00 +0.150 HD ATOM 98 O LIG 1 -8.619 5.245 -2.037 0.00 0.00 -0.274 OA BRANCH 95 99 ATOM 99 C LIG 1 -7.107 5.599 -3.903 0.00 0.00 +0.159 C BRANCH 99 102 ATOM 100 C LIG 1 -8.075 2.442 -5.777 0.00 0.00 +0.109 C ATOM 101 C LIG 1 -7.216 3.603 -5.369 0.00 0.00 +0.211 C ATOM 102 N LIG 1 -7.830 4.490 -4.518 0.00 0.00 -0.304 N ATOM 103 H LIG 1 -8.744 4.276 -4.132 0.00 0.00 +0.149 HD ATOM 104 O LIG 1 -6.078 3.764 -5.801 0.00 0.00 -0.276 OA ENDBRANCH 99 102 BRANCH 99 105 ATOM 105 C LIG 1 -7.412 6.939 -4.584 0.00 0.00 +0.043 C BRANCH 105 106 ATOM 106 C LIG 1 -6.941 7.055 -6.035 0.00 0.00 +0.123 C BRANCH 106 107 ATOM 107 C LIG 1 -5.454 6.884 -6.207 0.00 0.00 +0.305 C ATOM 108 O LIG 1 -4.612 6.655 -5.352 0.00 0.00 -0.251 OA BRANCH 107 109 ATOM 109 O LIG 1 -5.114 6.931 -7.509 0.00 0.00 -0.481 OA ATOM 110 H LIG 1 -4.224 6.526 -7.569 0.00 0.00 +0.295 HD ENDBRANCH 107 109 ENDBRANCH 106 107 ENDBRANCH 105 106 ENDBRANCH 99 105 ENDBRANCH 95 99 ENDBRANCH 94 96 BRANCH 94 111 ATOM 111 C LIG 1 -4.275 7.053 -1.678 0.00 0.00 +0.141 C ATOM 112 C LIG 1 -2.874 6.489 -1.910 0.00 0.00 +0.040 C BRANCH 111 113 ATOM 113 O LIG 1 -4.621 7.847 -2.820 0.00 0.00 -0.390 OA ATOM 114 H LIG 1 -4.565 7.292 -3.631 0.00 0.00 +0.210 HD ENDBRANCH 111 113 ENDBRANCH 94 111 ENDBRANCH 90 94 ENDBRANCH 89 91 BRANCH 89 115 ATOM 115 C LIG 1 -5.722 3.242 2.217 0.00 0.00 +0.067 C BRANCH 115 116 ATOM 116 C LIG 1 -6.319 2.065 1.474 0.00 0.00 -0.045 A ATOM 117 C LIG 1 -6.334 0.793 2.056 0.00 0.00 +0.004 A ATOM 118 C LIG 1 -6.936 -0.285 1.403 0.00 0.00 +0.000 A ATOM 119 C LIG 1 -7.537 -0.101 0.163 0.00 0.00 +0.000 A ATOM 120 C LIG 1 -7.543 1.160 -0.422 0.00 0.00 +0.000 A ATOM 121 C LIG 1 -6.937 2.241 0.228 0.00 0.00 +0.004 A ENDBRANCH 115 116 ENDBRANCH 89 115 ENDBRANCH 85 89 ENDBRANCH 84 86 BRANCH 84 122 ATOM 122 C LIG 1 -0.988 1.125 4.024 0.00 0.00 +0.034 C BRANCH 122 123 ATOM 123 C LIG 1 -1.534 1.282 5.458 0.00 0.00 -0.015 C ATOM 124 C LIG 1 -1.730 2.756 5.831 0.00 0.00 +0.007 C ATOM 125 C LIG 1 -0.567 0.636 6.454 0.00 0.00 +0.007 C ENDBRANCH 122 123 ENDBRANCH 84 122 ENDBRANCH 80 84 ENDBRANCH 79 81 BRANCH 79 126 ATOM 126 C LIG 1 -0.176 -2.232 2.375 0.00 0.00 +0.152 C BRANCH 126 127 ATOM 127 C LIG 1 1.099 -1.581 1.944 0.00 0.00 +0.307 C ATOM 128 O LIG 1 1.344 -0.386 2.028 0.00 0.00 -0.251 OA BRANCH 127 129 ATOM 129 O LIG 1 1.984 -2.457 1.442 0.00 0.00 -0.481 OA ATOM 130 H LIG 1 2.782 -1.892 1.237 0.00 0.00 +0.295 HD ENDBRANCH 127 129 ENDBRANCH 126 127 ENDBRANCH 79 126 ENDBRANCH 75 79 ENDBRANCH 74 76 BRANCH 74 131 ATOM 131 C LIG 1 -2.921 -1.811 -2.459 0.00 0.00 +0.034 C BRANCH 131 132 ATOM 132 C LIG 1 -3.891 -0.615 -2.349 0.00 0.00 -0.015 C ATOM 133 C LIG 1 -5.325 -0.993 -2.719 0.00 0.00 +0.007 C ATOM 134 C LIG 1 -3.421 0.506 -3.286 0.00 0.00 +0.007 C ENDBRANCH 131 132 ENDBRANCH 74 131 ENDBRANCH 70 74 ENDBRANCH 1 71 BRANCH 1 135 ATOM 135 C LIG 1 -1.038 -5.154 -4.749 0.00 0.00 +0.069 C BRANCH 135 136 ATOM 136 C LIG 1 -0.505 -3.845 -5.277 0.00 0.00 -0.020 A ATOM 137 C LIG 1 -1.246 -2.812 -5.944 0.00 0.00 +0.003 A ATOM 138 C LIG 1 -0.338 -1.815 -6.321 0.00 0.00 +0.047 A ATOM 139 C LIG 1 -0.723 -0.662 -7.017 0.00 0.00 +0.026 A ATOM 140 C LIG 1 -2.071 -0.521 -7.347 0.00 0.00 +0.002 A ATOM 141 C LIG 1 -3.005 -1.491 -6.987 0.00 0.00 +0.001 A ATOM 142 N LIG 1 0.900 -2.220 -5.893 0.00 0.00 -0.360 N ATOM 143 H LIG 1 1.764 -1.718 -6.067 0.00 0.00 +0.165 HD ATOM 144 C LIG 1 -2.605 -2.636 -6.290 0.00 0.00 +0.010 A ATOM 145 C LIG 1 0.824 -3.450 -5.306 0.00 0.00 +0.087 A ENDBRANCH 135 136 ENDBRANCH 1 135 TORSDOF 62