REMARK Name = BDB061512 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -5.897 -0.806 -0.044 0.00 0.00 +0.159 C ATOM 2 C LIG 1 -4.796 -0.175 0.846 0.00 0.00 +0.234 C ATOM 3 O LIG 1 -3.858 -0.896 1.215 0.00 0.00 -0.274 OA ATOM 4 N LIG 1 -4.798 1.083 1.346 0.00 0.00 -0.302 N ATOM 5 H LIG 1 -4.021 1.189 1.996 0.00 0.00 +0.150 HD ATOM 6 C LIG 1 -5.806 2.160 1.413 0.00 0.00 +0.159 C ATOM 7 C LIG 1 -5.083 3.449 1.889 0.00 0.00 +0.234 C ATOM 8 O LIG 1 -5.402 4.061 2.910 0.00 0.00 -0.274 OA ATOM 9 N LIG 1 -4.065 3.989 1.163 0.00 0.00 -0.302 N ATOM 10 H LIG 1 -3.733 4.859 1.562 0.00 0.00 +0.150 HD ATOM 11 C LIG 1 -3.511 3.623 -0.152 0.00 0.00 +0.163 C ATOM 12 C LIG 1 -1.967 3.566 -0.060 0.00 0.00 +0.234 C ATOM 13 O LIG 1 -1.242 3.603 -1.052 0.00 0.00 -0.274 OA ATOM 14 N LIG 1 -1.466 3.422 1.212 0.00 0.00 -0.302 N ATOM 15 H LIG 1 -2.115 3.428 1.994 0.00 0.00 +0.150 HD ATOM 16 C LIG 1 -0.056 3.662 1.545 0.00 0.00 +0.159 C ATOM 17 C LIG 1 0.196 2.872 2.840 0.00 0.00 +0.237 C ATOM 18 O LIG 1 -0.687 2.846 3.707 0.00 0.00 -0.274 OA ATOM 19 N LIG 1 1.412 2.267 3.041 0.00 0.00 -0.288 N ATOM 20 C LIG 1 2.597 2.242 2.163 0.00 0.00 +0.162 C ATOM 21 C LIG 1 3.732 1.930 3.144 0.00 0.00 +0.033 C ATOM 22 C LIG 1 3.070 0.999 4.152 0.00 0.00 +0.021 C ATOM 23 C LIG 1 2.534 1.153 1.066 0.00 0.00 +0.234 C ATOM 24 O LIG 1 1.640 0.311 1.034 0.00 0.00 -0.274 OA ATOM 25 N LIG 1 3.537 1.082 0.125 0.00 0.00 -0.302 N ATOM 26 H LIG 1 3.374 0.286 -0.488 0.00 0.00 +0.150 HD ATOM 27 C LIG 1 4.210 2.207 -0.556 0.00 0.00 +0.159 C ATOM 28 C LIG 1 5.228 2.903 0.380 0.00 0.00 +0.234 C ATOM 29 O LIG 1 4.953 3.933 1.004 0.00 0.00 -0.274 OA ATOM 30 N LIG 1 6.455 2.343 0.591 0.00 0.00 -0.302 N ATOM 31 H LIG 1 6.949 2.771 1.365 0.00 0.00 +0.150 HD ATOM 32 C LIG 1 6.962 1.046 0.127 0.00 0.00 +0.169 C ATOM 33 C LIG 1 7.058 0.075 1.319 0.00 0.00 +0.234 C ATOM 34 O LIG 1 7.120 0.476 2.482 0.00 0.00 -0.274 OA ATOM 35 N LIG 1 7.170 -1.270 1.084 0.00 0.00 -0.302 N ATOM 36 H LIG 1 7.140 -1.804 1.944 0.00 0.00 +0.150 HD ATOM 37 C LIG 1 6.900 -1.969 -0.174 0.00 0.00 +0.159 C ATOM 38 C LIG 1 5.388 -2.254 -0.277 0.00 0.00 +0.234 C ATOM 39 O LIG 1 4.666 -1.463 -0.891 0.00 0.00 -0.274 OA ATOM 40 N LIG 1 4.797 -3.278 0.386 0.00 0.00 -0.305 N ATOM 41 H LIG 1 3.812 -3.376 0.130 0.00 0.00 +0.149 HD ATOM 42 C LIG 1 5.346 -4.272 1.290 0.00 0.00 +0.200 C ATOM 43 C LIG 1 4.299 -4.784 2.283 0.00 0.00 +0.231 C ATOM 44 O LIG 1 4.189 -4.286 3.404 0.00 0.00 -0.274 OA ATOM 45 N LIG 1 3.444 -5.785 1.926 0.00 0.00 -0.305 N ATOM 46 H LIG 1 2.740 -5.956 2.634 0.00 0.00 +0.149 HD ATOM 47 C LIG 1 3.256 -6.400 0.620 0.00 0.00 +0.200 C ATOM 48 C LIG 1 2.322 -5.527 -0.214 0.00 0.00 +0.231 C ATOM 49 O LIG 1 2.769 -4.614 -0.910 0.00 0.00 -0.274 OA ATOM 50 N LIG 1 0.976 -5.641 -0.076 0.00 0.00 -0.302 N ATOM 51 H LIG 1 0.461 -5.033 -0.705 0.00 0.00 +0.150 HD ATOM 52 C LIG 1 0.191 -6.676 0.607 0.00 0.00 +0.168 C ATOM 53 C LIG 1 -1.090 -6.072 1.195 0.00 0.00 +0.101 C ATOM 54 S LIG 1 -2.079 -5.172 -0.060 0.00 0.00 -0.149 S ATOM 55 C LIG 1 -2.715 -3.824 0.990 0.00 0.00 +0.164 C ATOM 56 C LIG 1 -3.652 -4.360 2.055 0.00 0.00 +0.223 C ATOM 57 O LIG 1 -3.215 -4.843 3.104 0.00 0.00 -0.275 OA ATOM 58 N LIG 1 -5.000 -4.378 1.853 0.00 0.00 -0.303 N ATOM 59 H LIG 1 -5.523 -4.685 2.666 0.00 0.00 +0.149 HD ATOM 60 C LIG 1 -5.788 -3.840 0.742 0.00 0.00 +0.163 C ATOM 61 C LIG 1 -6.726 -2.781 1.344 0.00 0.00 +0.234 C ATOM 62 O LIG 1 -7.447 -3.050 2.309 0.00 0.00 -0.274 OA ATOM 63 C LIG 1 1.682 1.595 4.304 0.00 0.00 +0.109 C ATOM 64 N LIG 1 -6.838 -1.531 0.809 0.00 0.00 -0.302 N ATOM 65 H LIG 1 -7.486 -0.980 1.357 0.00 0.00 +0.150 HD ENDROOT BRANCH 52 66 ATOM 66 C LIG 1 0.015 -7.870 -0.357 0.00 0.00 +0.232 C ATOM 67 O LIG 1 0.955 -8.319 -1.015 0.00 0.00 -0.274 OA ATOM 68 N LIG 1 -1.195 -8.495 -0.406 0.00 0.00 -0.328 N ATOM 69 H LIG 1 -2.041 -7.940 -0.315 0.00 0.00 +0.145 HD ATOM 70 H LIG 1 -1.272 -9.207 -1.125 0.00 0.00 +0.145 HD ENDBRANCH 52 66 BRANCH 37 71 ATOM 71 C LIG 1 7.854 -3.151 -0.379 0.00 0.00 +0.033 C BRANCH 71 72 ATOM 72 C LIG 1 7.691 -3.808 -1.758 0.00 0.00 +0.023 C BRANCH 72 73 ATOM 73 C LIG 1 8.692 -4.941 -1.982 0.00 0.00 +0.115 C BRANCH 73 74 ATOM 74 N LIG 1 10.045 -4.408 -1.982 0.00 0.00 -0.356 N ATOM 75 H LIG 1 10.187 -3.703 -2.696 0.00 0.00 +0.162 HD BRANCH 74 76 ATOM 76 C LIG 1 11.157 -5.129 -1.710 0.00 0.00 +0.188 C ATOM 77 N LIG 1 12.328 -4.820 -2.129 0.00 0.00 -0.269 NA ATOM 78 H LIG 1 12.281 -3.972 -2.696 0.00 0.00 +0.190 HD BRANCH 76 79 ATOM 79 N LIG 1 11.006 -6.202 -0.916 0.00 0.00 -0.370 N ATOM 80 H LIG 1 11.925 -6.565 -0.669 0.00 0.00 +0.159 HD ATOM 81 H LIG 1 10.485 -5.989 -0.075 0.00 0.00 +0.159 HD ENDBRANCH 76 79 ENDBRANCH 74 76 ENDBRANCH 73 74 ENDBRANCH 72 73 ENDBRANCH 71 72 ENDBRANCH 37 71 BRANCH 60 82 ATOM 82 C LIG 1 -6.669 -4.936 0.108 0.00 0.00 +0.067 C BRANCH 82 83 ATOM 83 C LIG 1 -5.882 -6.010 -0.604 0.00 0.00 -0.045 A ATOM 84 C LIG 1 -5.577 -7.216 0.048 0.00 0.00 +0.007 A ATOM 85 C LIG 1 -4.846 -8.207 -0.606 0.00 0.00 +0.045 A ATOM 86 C LIG 1 -4.409 -7.994 -1.908 0.00 0.00 +0.117 A ATOM 87 C LIG 1 -4.698 -6.806 -2.570 0.00 0.00 +0.045 A ATOM 88 C LIG 1 -5.436 -5.815 -1.919 0.00 0.00 +0.007 A BRANCH 86 89 ATOM 89 O LIG 1 -3.677 -8.982 -2.503 0.00 0.00 -0.507 OA ATOM 90 H LIG 1 -3.556 -8.747 -3.439 0.00 0.00 +0.292 HD ENDBRANCH 86 89 ENDBRANCH 82 83 ENDBRANCH 60 82 BRANCH 32 91 ATOM 91 C LIG 1 8.344 1.203 -0.509 0.00 0.00 +0.152 C BRANCH 91 92 ATOM 92 C LIG 1 8.232 1.415 -1.990 0.00 0.00 +0.307 C ATOM 93 O LIG 1 7.215 1.580 -2.641 0.00 0.00 -0.251 OA BRANCH 92 94 ATOM 94 O LIG 1 9.442 1.399 -2.584 0.00 0.00 -0.481 OA ATOM 95 H LIG 1 9.270 1.626 -3.526 0.00 0.00 +0.295 HD ENDBRANCH 92 94 ENDBRANCH 91 92 ENDBRANCH 32 91 BRANCH 27 96 ATOM 96 C LIG 1 3.203 3.183 -1.185 0.00 0.00 +0.032 C BRANCH 96 97 ATOM 97 C LIG 1 3.688 3.844 -2.486 0.00 0.00 +0.003 C BRANCH 97 98 ATOM 98 C LIG 1 4.938 4.713 -2.323 0.00 0.00 +0.015 C BRANCH 98 99 ATOM 99 C LIG 1 5.250 5.469 -3.613 0.00 0.00 +0.077 C BRANCH 99 100 ATOM 100 N LIG 1 6.482 6.240 -3.469 0.00 0.00 -0.330 NA ATOM 101 H LIG 1 6.611 6.814 -4.303 0.00 0.00 +0.118 HD ATOM 102 H LIG 1 6.375 6.895 -2.693 0.00 0.00 +0.118 HD ENDBRANCH 99 100 ENDBRANCH 98 99 ENDBRANCH 97 98 ENDBRANCH 96 97 ENDBRANCH 27 96 BRANCH 16 103 ATOM 103 C LIG 1 0.114 5.179 1.799 0.00 0.00 +0.033 C BRANCH 103 104 ATOM 104 C LIG 1 1.565 5.665 1.772 0.00 0.00 +0.023 C BRANCH 104 105 ATOM 105 C LIG 1 1.720 7.168 2.005 0.00 0.00 +0.115 C BRANCH 105 106 ATOM 106 N LIG 1 1.002 7.962 1.027 0.00 0.00 -0.356 N ATOM 107 H LIG 1 0.001 7.989 1.186 0.00 0.00 +0.162 HD BRANCH 106 108 ATOM 108 C LIG 1 1.327 8.078 -0.277 0.00 0.00 +0.188 C ATOM 109 N LIG 1 2.400 7.723 -0.878 0.00 0.00 -0.269 NA ATOM 110 H LIG 1 3.041 7.301 -0.204 0.00 0.00 +0.190 HD BRANCH 108 111 ATOM 111 N LIG 1 0.343 8.678 -0.977 0.00 0.00 -0.370 N ATOM 112 H LIG 1 0.062 9.555 -0.559 0.00 0.00 +0.159 HD ATOM 113 H LIG 1 0.686 8.852 -1.921 0.00 0.00 +0.159 HD ENDBRANCH 108 111 ENDBRANCH 106 108 ENDBRANCH 105 106 ENDBRANCH 104 105 ENDBRANCH 103 104 ENDBRANCH 16 103 BRANCH 11 114 ATOM 114 C LIG 1 -3.878 4.666 -1.224 0.00 0.00 +0.067 C BRANCH 114 115 ATOM 115 C LIG 1 -5.356 4.808 -1.495 0.00 0.00 -0.045 A ATOM 116 C LIG 1 -5.980 4.005 -2.456 0.00 0.00 +0.004 A ATOM 117 C LIG 1 -7.337 4.164 -2.736 0.00 0.00 +0.000 A ATOM 118 C LIG 1 -8.084 5.121 -2.054 0.00 0.00 +0.000 A ATOM 119 C LIG 1 -7.474 5.921 -1.091 0.00 0.00 +0.000 A ATOM 120 C LIG 1 -6.116 5.766 -0.810 0.00 0.00 +0.004 A ENDBRANCH 114 115 ENDBRANCH 11 114 BRANCH 6 121 ATOM 121 C LIG 1 -6.947 1.742 2.360 0.00 0.00 +0.033 C BRANCH 121 122 ATOM 122 C LIG 1 -8.029 2.762 2.731 0.00 0.00 +0.017 C BRANCH 122 123 ATOM 123 C LIG 1 -8.585 3.634 1.609 0.00 0.00 +0.078 C BRANCH 123 124 ATOM 124 N LIG 1 -9.115 2.845 0.502 0.00 0.00 -0.330 NA ATOM 125 H LIG 1 -9.813 3.405 0.013 0.00 0.00 +0.118 HD ATOM 126 H LIG 1 -8.379 2.705 -0.191 0.00 0.00 +0.118 HD ENDBRANCH 123 124 ENDBRANCH 122 123 ENDBRANCH 121 122 ENDBRANCH 6 121 BRANCH 1 127 ATOM 127 C LIG 1 -6.595 0.131 -1.034 0.00 0.00 +0.034 C BRANCH 127 129 ATOM 128 C LIG 1 -7.647 0.437 -3.308 0.00 0.00 +0.007 C ATOM 129 C LIG 1 -7.204 -0.591 -2.263 0.00 0.00 -0.015 C ATOM 130 C LIG 1 -8.391 -1.484 -1.905 0.00 0.00 +0.007 C ENDBRANCH 127 129 ENDBRANCH 1 127 TORSDOF 32