REMARK Name = BDB056850 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -3.430 3.531 -4.316 0.00 0.00 -0.302 N ATOM 2 H LIG 1 -3.602 3.285 -5.289 0.00 0.00 +0.150 HD ATOM 3 C LIG 1 -2.230 4.125 -3.986 0.00 0.00 +0.234 C ATOM 4 O LIG 1 -1.990 4.486 -2.835 0.00 0.00 -0.274 OA ENDROOT BRANCH 1 5 ATOM 5 C LIG 1 -4.426 3.130 -3.305 0.00 0.00 +0.169 C BRANCH 5 8 ATOM 6 N LIG 1 -4.763 5.514 -2.784 0.00 0.00 -0.302 N ATOM 7 H LIG 1 -3.822 5.619 -3.144 0.00 0.00 +0.150 HD ATOM 8 C LIG 1 -5.388 4.298 -2.957 0.00 0.00 +0.234 C ATOM 9 O LIG 1 -6.580 4.136 -2.720 0.00 0.00 -0.274 OA BRANCH 6 10 ATOM 10 C LIG 1 -5.457 6.750 -2.385 0.00 0.00 +0.159 C BRANCH 10 11 ATOM 11 C LIG 1 -4.399 7.698 -1.750 0.00 0.00 +0.234 C ATOM 12 N LIG 1 -3.362 7.032 -1.117 0.00 0.00 -0.302 N ATOM 13 H LIG 1 -3.383 6.022 -1.174 0.00 0.00 +0.150 HD ATOM 14 O LIG 1 -4.531 8.916 -1.706 0.00 0.00 -0.274 OA BRANCH 12 15 ATOM 15 C LIG 1 -2.148 7.665 -0.597 0.00 0.00 +0.168 C BRANCH 15 16 ATOM 16 C LIG 1 -1.141 7.911 -1.743 0.00 0.00 +0.234 C ATOM 17 N LIG 1 0.134 7.426 -1.621 0.00 0.00 -0.305 N ATOM 18 H LIG 1 0.750 7.654 -2.395 0.00 0.00 +0.149 HD ATOM 19 O LIG 1 -1.444 8.554 -2.752 0.00 0.00 -0.274 OA BRANCH 17 20 ATOM 20 C LIG 1 0.624 6.431 -0.680 0.00 0.00 +0.200 C BRANCH 20 21 ATOM 21 C LIG 1 2.083 6.067 -0.962 0.00 0.00 +0.231 C ATOM 22 N LIG 1 2.466 4.857 -0.398 0.00 0.00 -0.305 N ATOM 23 H LIG 1 1.743 4.275 0.027 0.00 0.00 +0.149 HD ATOM 24 O LIG 1 2.833 6.774 -1.630 0.00 0.00 -0.274 OA BRANCH 22 25 ATOM 25 C LIG 1 3.601 4.128 -0.947 0.00 0.00 +0.200 C BRANCH 25 26 ATOM 26 C LIG 1 3.111 3.405 -2.208 0.00 0.00 +0.231 C ATOM 27 N LIG 1 3.453 2.115 -2.470 0.00 0.00 -0.305 N ATOM 28 H LIG 1 3.187 1.868 -3.421 0.00 0.00 +0.149 HD ATOM 29 O LIG 1 2.363 3.946 -3.033 0.00 0.00 -0.274 OA BRANCH 27 30 ATOM 30 C LIG 1 4.446 1.278 -1.824 0.00 0.00 +0.200 C BRANCH 30 31 ATOM 31 C LIG 1 4.157 -0.157 -2.281 0.00 0.00 +0.231 C ATOM 32 N LIG 1 3.017 -0.685 -1.714 0.00 0.00 -0.303 N ATOM 33 H LIG 1 2.584 -0.169 -0.950 0.00 0.00 +0.149 HD ATOM 34 O LIG 1 4.856 -0.744 -3.099 0.00 0.00 -0.274 OA BRANCH 32 35 ATOM 35 C LIG 1 2.312 -1.899 -2.119 0.00 0.00 +0.156 C ATOM 36 C LIG 1 3.203 -3.021 -2.635 0.00 0.00 +0.038 C BRANCH 35 37 ATOM 37 C LIG 1 1.350 -2.316 -0.977 0.00 0.00 +0.234 C ATOM 38 N LIG 1 0.573 -3.413 -1.271 0.00 0.00 -0.302 N ATOM 39 H LIG 1 0.763 -3.960 -2.105 0.00 0.00 +0.150 HD ATOM 40 O LIG 1 1.200 -1.644 0.047 0.00 0.00 -0.274 OA BRANCH 38 41 ATOM 41 C LIG 1 -0.443 -3.956 -0.382 0.00 0.00 +0.163 C BRANCH 41 42 ATOM 42 C LIG 1 -0.423 -5.502 -0.444 0.00 0.00 +0.234 C ATOM 43 N LIG 1 -1.313 -6.146 0.391 0.00 0.00 -0.302 N ATOM 44 H LIG 1 -2.063 -5.609 0.819 0.00 0.00 +0.150 HD ATOM 45 O LIG 1 0.349 -6.112 -1.186 0.00 0.00 -0.274 OA BRANCH 43 46 ATOM 46 C LIG 1 -1.551 -7.582 0.298 0.00 0.00 +0.159 C BRANCH 46 47 ATOM 47 C LIG 1 -3.066 -7.804 0.154 0.00 0.00 +0.231 C ATOM 48 O LIG 1 -3.885 -6.936 0.462 0.00 0.00 -0.274 OA ATOM 49 N LIG 1 -3.463 -9.045 -0.248 0.00 0.00 -0.328 N ATOM 50 H LIG 1 -2.825 -9.668 -0.716 0.00 0.00 +0.145 HD ATOM 51 H LIG 1 -4.460 -9.162 -0.410 0.00 0.00 +0.145 HD ENDBRANCH 46 47 BRANCH 46 52 ATOM 52 C LIG 1 -0.938 -8.350 1.480 0.00 0.00 +0.033 C BRANCH 52 53 ATOM 53 C LIG 1 -1.169 -7.774 2.888 0.00 0.00 +0.023 C BRANCH 53 54 ATOM 54 C LIG 1 -2.640 -7.685 3.303 0.00 0.00 +0.115 C BRANCH 54 55 ATOM 55 N LIG 1 -2.789 -7.670 4.752 0.00 0.00 -0.356 N ATOM 56 H LIG 1 -3.615 -8.191 5.036 0.00 0.00 +0.162 HD BRANCH 55 57 ATOM 57 C LIG 1 -2.686 -6.552 5.507 0.00 0.00 +0.188 C ATOM 58 N LIG 1 -2.064 -5.466 5.247 0.00 0.00 -0.269 NA ATOM 59 H LIG 1 -1.598 -5.558 4.350 0.00 0.00 +0.190 HD BRANCH 57 60 ATOM 60 N LIG 1 -3.295 -6.714 6.699 0.00 0.00 -0.370 N ATOM 61 H LIG 1 -3.159 -5.885 7.272 0.00 0.00 +0.159 HD ATOM 62 H LIG 1 -2.971 -7.538 7.186 0.00 0.00 +0.159 HD ENDBRANCH 57 60 ENDBRANCH 55 57 ENDBRANCH 54 55 ENDBRANCH 53 54 ENDBRANCH 52 53 ENDBRANCH 46 52 ENDBRANCH 43 46 ENDBRANCH 41 42 BRANCH 41 63 ATOM 63 C LIG 1 -1.823 -3.332 -0.663 0.00 0.00 +0.067 C BRANCH 63 64 ATOM 64 C LIG 1 -2.480 -3.493 -2.025 0.00 0.00 -0.045 A ATOM 65 C LIG 1 -3.651 -2.749 -2.274 0.00 0.00 +0.005 A ATOM 66 C LIG 1 -4.338 -2.853 -3.482 0.00 0.00 +0.015 A ATOM 67 C LIG 1 -3.871 -3.712 -4.468 0.00 0.00 +0.018 A ATOM 68 BR LIG 1 -4.785 -3.839 -6.113 0.00 0.00 -0.050 Br ATOM 69 C LIG 1 -2.718 -4.461 -4.248 0.00 0.00 +0.015 A ATOM 70 C LIG 1 -2.032 -4.359 -3.033 0.00 0.00 +0.005 A ENDBRANCH 63 64 ENDBRANCH 41 63 ENDBRANCH 38 41 ENDBRANCH 35 37 ENDBRANCH 32 35 ENDBRANCH 30 31 ENDBRANCH 27 30 ENDBRANCH 25 26 ENDBRANCH 22 25 ENDBRANCH 20 21 ENDBRANCH 17 20 ENDBRANCH 15 16 BRANCH 15 71 ATOM 71 C LIG 1 -2.385 8.961 0.179 0.00 0.00 +0.127 C BRANCH 71 72 ATOM 72 C LIG 1 -1.153 9.374 0.941 0.00 0.00 +0.213 C ATOM 73 O LIG 1 -0.470 10.349 0.658 0.00 0.00 -0.276 OA ATOM 74 N LIG 1 -0.819 8.578 2.002 0.00 0.00 -0.329 N ATOM 75 H LIG 1 -0.026 8.938 2.525 0.00 0.00 +0.145 HD ATOM 76 H LIG 1 -1.545 8.153 2.559 0.00 0.00 +0.145 HD ENDBRANCH 71 72 ENDBRANCH 15 71 ENDBRANCH 12 15 ENDBRANCH 10 11 BRANCH 10 77 ATOM 77 C LIG 1 -6.156 7.396 -3.594 0.00 0.00 +0.034 C BRANCH 77 79 ATOM 78 C LIG 1 -7.497 9.190 -2.325 0.00 0.00 +0.007 C ATOM 79 C LIG 1 -7.537 8.044 -3.334 0.00 0.00 -0.015 C ATOM 80 C LIG 1 -8.594 7.014 -2.925 0.00 0.00 +0.007 C ENDBRANCH 77 79 ENDBRANCH 10 77 ENDBRANCH 6 10 ENDBRANCH 5 8 BRANCH 5 81 ATOM 81 C LIG 1 -5.195 1.898 -3.788 0.00 0.00 +0.152 C BRANCH 81 82 ATOM 82 C LIG 1 -5.815 1.146 -2.639 0.00 0.00 +0.307 C ATOM 83 O LIG 1 -5.718 1.390 -1.450 0.00 0.00 -0.251 OA BRANCH 82 84 ATOM 84 O LIG 1 -6.530 0.086 -3.070 0.00 0.00 -0.481 OA ATOM 85 H LIG 1 -6.899 -0.303 -2.242 0.00 0.00 +0.295 HD ENDBRANCH 82 84 ENDBRANCH 81 82 ENDBRANCH 5 81 ENDBRANCH 1 5 BRANCH 3 86 ATOM 86 C LIG 1 -1.278 4.347 -5.184 0.00 0.00 +0.159 C BRANCH 86 87 ATOM 87 N LIG 1 -0.871 3.075 -5.821 0.00 0.00 -0.302 N ATOM 88 H LIG 1 -0.309 3.344 -6.625 0.00 0.00 +0.150 HD ATOM 89 C LIG 1 -0.085 2.181 -5.113 0.00 0.00 +0.234 C ATOM 90 O LIG 1 1.136 2.196 -5.242 0.00 0.00 -0.274 OA BRANCH 89 91 ATOM 91 C LIG 1 -0.831 1.189 -4.197 0.00 0.00 +0.161 C BRANCH 91 92 ATOM 92 N LIG 1 -0.508 1.453 -2.795 0.00 0.00 -0.302 N ATOM 93 H LIG 1 0.334 1.988 -2.583 0.00 0.00 +0.150 HD ATOM 94 C LIG 1 -1.470 1.238 -1.823 0.00 0.00 +0.234 C ATOM 95 O LIG 1 -2.491 0.597 -2.061 0.00 0.00 -0.274 OA BRANCH 94 96 ATOM 96 C LIG 1 -1.176 1.876 -0.444 0.00 0.00 +0.159 C BRANCH 96 97 ATOM 97 N LIG 1 -0.162 1.099 0.271 0.00 0.00 -0.302 N ATOM 98 H LIG 1 -0.399 0.139 0.504 0.00 0.00 +0.150 HD ATOM 99 C LIG 1 0.699 1.748 1.129 0.00 0.00 +0.234 C ATOM 100 O LIG 1 1.111 2.879 0.883 0.00 0.00 -0.274 OA BRANCH 99 101 ATOM 101 C LIG 1 1.160 0.912 2.358 0.00 0.00 +0.159 C BRANCH 101 102 ATOM 102 N LIG 1 -0.059 0.236 2.860 0.00 0.00 -0.302 N ATOM 103 H LIG 1 -0.742 0.959 3.041 0.00 0.00 +0.150 HD ATOM 104 C LIG 1 -0.099 -0.522 4.005 0.00 0.00 +0.237 C ATOM 105 O LIG 1 -0.746 -0.025 4.936 0.00 0.00 -0.273 OA BRANCH 104 106 ATOM 106 C LIG 1 0.365 -2.013 3.987 0.00 0.00 +0.105 C ATOM 107 C LIG 1 0.570 -2.445 5.454 0.00 0.00 +0.041 C ATOM 108 C LIG 1 -0.777 -2.816 3.351 0.00 0.00 +0.041 C BRANCH 106 109 ATOM 109 N LIG 1 1.589 -2.158 3.183 0.00 0.00 -0.300 N ATOM 110 H LIG 1 1.535 -1.739 2.262 0.00 0.00 +0.150 HD ATOM 111 C LIG 1 2.371 -3.305 3.189 0.00 0.00 +0.234 C ATOM 112 O LIG 1 2.068 -4.350 3.759 0.00 0.00 -0.274 OA BRANCH 111 113 ATOM 113 C LIG 1 3.706 -3.118 2.438 0.00 0.00 +0.163 C BRANCH 113 114 ATOM 114 N LIG 1 4.342 -4.371 2.077 0.00 0.00 -0.302 N ATOM 115 H LIG 1 4.886 -4.872 2.770 0.00 0.00 +0.150 HD ATOM 116 C LIG 1 3.950 -5.025 0.932 0.00 0.00 +0.236 C ATOM 117 O LIG 1 2.849 -4.836 0.415 0.00 0.00 -0.274 OA BRANCH 116 118 ATOM 118 C LIG 1 4.994 -6.014 0.360 0.00 0.00 +0.187 C BRANCH 118 119 ATOM 119 N LIG 1 6.367 -5.451 0.409 0.00 0.00 -0.301 N ATOM 120 H LIG 1 7.109 -6.123 0.279 0.00 0.00 +0.150 HD ATOM 121 C LIG 1 6.612 -4.181 -0.100 0.00 0.00 +0.231 C ATOM 122 O LIG 1 5.689 -3.395 -0.314 0.00 0.00 -0.274 OA BRANCH 121 123 ATOM 123 C LIG 1 8.083 -3.822 -0.423 0.00 0.00 +0.148 C BRANCH 123 124 ATOM 124 N LIG 1 9.018 -4.446 0.540 0.00 0.00 -0.320 NA ATOM 125 H LIG 1 8.786 -4.151 1.487 0.00 0.00 +0.119 HD ATOM 126 H LIG 1 8.964 -5.456 0.517 0.00 0.00 +0.119 HD ENDBRANCH 123 124 BRANCH 123 127 ATOM 127 C LIG 1 8.312 -2.305 -0.423 0.00 0.00 +0.148 C BRANCH 127 128 ATOM 128 C LIG 1 7.350 -1.517 -1.273 0.00 0.00 +0.307 C ATOM 129 O LIG 1 6.825 -0.465 -0.931 0.00 0.00 -0.251 OA BRANCH 128 130 ATOM 130 O LIG 1 7.116 -2.076 -2.479 0.00 0.00 -0.481 OA ATOM 131 H LIG 1 6.364 -1.546 -2.858 0.00 0.00 +0.295 HD ENDBRANCH 128 130 ENDBRANCH 127 128 ENDBRANCH 123 127 ENDBRANCH 121 123 ENDBRANCH 118 119 BRANCH 118 132 ATOM 132 C LIG 1 4.565 -6.451 -1.062 0.00 0.00 +0.141 C ATOM 133 C LIG 1 5.619 -7.314 -1.753 0.00 0.00 +0.040 C BRANCH 132 134 ATOM 134 O LIG 1 3.370 -7.244 -1.008 0.00 0.00 -0.390 OA ATOM 135 H LIG 1 2.644 -6.639 -0.746 0.00 0.00 +0.210 HD ENDBRANCH 132 134 ENDBRANCH 118 132 ENDBRANCH 116 118 ENDBRANCH 113 114 BRANCH 113 136 ATOM 136 C LIG 1 4.677 -2.181 3.174 0.00 0.00 +0.069 C BRANCH 136 137 ATOM 137 C LIG 1 5.017 -2.486 4.609 0.00 0.00 -0.020 A ATOM 138 C LIG 1 5.652 -1.565 5.516 0.00 0.00 +0.003 A ATOM 139 C LIG 1 5.718 -2.181 6.769 0.00 0.00 +0.047 A ATOM 140 C LIG 1 6.236 -1.548 7.907 0.00 0.00 +0.026 A ATOM 141 C LIG 1 6.713 -0.243 7.760 0.00 0.00 +0.002 A ATOM 142 C LIG 1 6.680 0.395 6.522 0.00 0.00 +0.001 A ATOM 143 N LIG 1 5.190 -3.440 6.627 0.00 0.00 -0.360 N ATOM 144 H LIG 1 5.090 -4.115 7.376 0.00 0.00 +0.165 HD ATOM 145 C LIG 1 6.155 -0.253 5.396 0.00 0.00 +0.010 A ATOM 146 C LIG 1 4.779 -3.638 5.336 0.00 0.00 +0.087 A ENDBRANCH 136 137 ENDBRANCH 113 136 ENDBRANCH 111 113 ENDBRANCH 106 109 ENDBRANCH 104 106 ENDBRANCH 101 102 BRANCH 101 147 ATOM 147 C LIG 1 1.789 1.840 3.415 0.00 0.00 +0.043 C BRANCH 147 148 ATOM 148 C LIG 1 2.765 1.128 4.351 0.00 0.00 +0.123 C BRANCH 148 149 ATOM 149 C LIG 1 3.127 2.014 5.507 0.00 0.00 +0.305 C ATOM 150 O LIG 1 3.700 3.088 5.436 0.00 0.00 -0.251 OA BRANCH 149 151 ATOM 151 O LIG 1 2.714 1.517 6.684 0.00 0.00 -0.481 OA ATOM 152 H LIG 1 2.999 2.172 7.357 0.00 0.00 +0.295 HD ENDBRANCH 149 151 ENDBRANCH 148 149 ENDBRANCH 147 148 ENDBRANCH 101 147 ENDBRANCH 99 101 ENDBRANCH 96 97 BRANCH 96 153 ATOM 153 C LIG 1 -2.452 1.975 0.434 0.00 0.00 +0.034 C BRANCH 153 154 ATOM 154 C LIG 1 -2.976 3.415 0.619 0.00 0.00 -0.015 C ATOM 155 C LIG 1 -2.058 4.247 1.515 0.00 0.00 +0.007 C ATOM 156 C LIG 1 -4.383 3.397 1.219 0.00 0.00 +0.007 C ENDBRANCH 153 154 ENDBRANCH 96 153 ENDBRANCH 94 96 ENDBRANCH 91 92 BRANCH 91 157 ATOM 157 C LIG 1 -0.628 -0.306 -4.584 0.00 0.00 +0.012 C ATOM 158 C LIG 1 0.684 -0.625 -5.305 0.00 0.00 +0.009 C ATOM 159 C LIG 1 -1.794 -0.787 -5.452 0.00 0.00 +0.009 C ENDBRANCH 91 157 ENDBRANCH 89 91 ENDBRANCH 86 87 BRANCH 86 160 ATOM 160 C LIG 1 -0.120 5.286 -4.812 0.00 0.00 +0.043 C BRANCH 160 161 ATOM 161 C LIG 1 0.538 6.010 -5.986 0.00 0.00 +0.123 C BRANCH 161 162 ATOM 162 C LIG 1 1.558 5.194 -6.734 0.00 0.00 +0.305 C ATOM 163 O LIG 1 2.757 5.405 -6.808 0.00 0.00 -0.251 OA BRANCH 162 164 ATOM 164 O LIG 1 0.996 4.190 -7.439 0.00 0.00 -0.481 OA ATOM 165 H LIG 1 1.782 3.733 -7.823 0.00 0.00 +0.295 HD ENDBRANCH 162 164 ENDBRANCH 161 162 ENDBRANCH 160 161 ENDBRANCH 86 160 ENDBRANCH 3 86 TORSDOF 67