REMARK Name = BDB064801 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -4.022 3.328 -0.188 0.00 0.00 +0.159 C ATOM 2 C LIG 1 -3.833 2.251 -1.273 0.00 0.00 +0.234 C ATOM 3 O LIG 1 -3.273 2.517 -2.341 0.00 0.00 -0.274 OA ATOM 4 N LIG 1 -4.368 1.008 -1.091 0.00 0.00 -0.302 N ATOM 5 H LIG 1 -4.341 0.440 -1.935 0.00 0.00 +0.150 HD ATOM 6 C LIG 1 -4.369 0.221 0.154 0.00 0.00 +0.168 C ATOM 7 C LIG 1 -3.094 -0.628 0.234 0.00 0.00 +0.127 C ATOM 8 C LIG 1 -3.036 -1.665 -0.866 0.00 0.00 +0.215 C ATOM 9 O LIG 1 -3.970 -1.856 -1.643 0.00 0.00 -0.276 OA ATOM 10 N LIG 1 -1.912 -2.422 -0.981 0.00 0.00 -0.315 N ATOM 11 H LIG 1 -1.963 -3.111 -1.725 0.00 0.00 +0.149 HD ATOM 12 C LIG 1 -0.688 -2.338 -0.202 0.00 0.00 +0.104 C ATOM 13 C LIG 1 0.388 -3.236 -0.806 0.00 0.00 +0.019 C ATOM 14 C LIG 1 1.699 -3.193 -0.018 0.00 0.00 +0.003 C ATOM 15 C LIG 1 2.845 -3.964 -0.702 0.00 0.00 +0.028 C ATOM 16 C LIG 1 2.548 -5.440 -0.982 0.00 0.00 +0.138 C ATOM 17 C LIG 1 3.552 -6.149 -1.919 0.00 0.00 +0.230 C ATOM 18 O LIG 1 3.209 -6.533 -3.039 0.00 0.00 -0.274 OA ATOM 19 N LIG 1 4.797 -6.490 -1.468 0.00 0.00 -0.303 N ATOM 20 H LIG 1 5.205 -7.106 -2.175 0.00 0.00 +0.149 HD ATOM 21 C LIG 1 5.821 -5.523 -1.036 0.00 0.00 +0.159 C ATOM 22 C LIG 1 7.049 -5.742 -1.951 0.00 0.00 +0.234 C ATOM 23 O LIG 1 7.090 -6.703 -2.728 0.00 0.00 -0.274 OA ATOM 24 N LIG 1 8.122 -4.914 -1.902 0.00 0.00 -0.302 N ATOM 25 H LIG 1 8.820 -5.140 -2.610 0.00 0.00 +0.150 HD ATOM 26 C LIG 1 8.314 -3.621 -1.236 0.00 0.00 +0.169 C ATOM 27 C LIG 1 8.775 -2.614 -2.310 0.00 0.00 +0.234 C ATOM 28 O LIG 1 9.144 -2.979 -3.428 0.00 0.00 -0.274 OA ATOM 29 N LIG 1 8.861 -1.288 -2.018 0.00 0.00 -0.302 N ATOM 30 H LIG 1 9.073 -0.751 -2.854 0.00 0.00 +0.150 HD ATOM 31 C LIG 1 8.273 -0.529 -0.900 0.00 0.00 +0.159 C ATOM 32 C LIG 1 6.895 -0.008 -1.380 0.00 0.00 +0.234 C ATOM 33 O LIG 1 6.135 -0.679 -2.079 0.00 0.00 -0.274 OA ATOM 34 N LIG 1 6.555 1.278 -1.055 0.00 0.00 -0.300 N ATOM 35 H LIG 1 6.043 1.637 -1.854 0.00 0.00 +0.150 HD ATOM 36 C LIG 1 5.689 1.556 0.120 0.00 0.00 +0.187 C ATOM 37 C LIG 1 5.632 3.092 0.125 0.00 0.00 +0.236 C ATOM 38 O LIG 1 6.521 3.783 0.631 0.00 0.00 -0.274 OA ATOM 39 N LIG 1 4.679 3.748 -0.598 0.00 0.00 -0.305 N ATOM 40 H LIG 1 4.846 4.746 -0.562 0.00 0.00 +0.149 HD ATOM 41 C LIG 1 3.313 3.321 -0.872 0.00 0.00 +0.200 C ATOM 42 C LIG 1 2.468 3.384 0.406 0.00 0.00 +0.231 C ATOM 43 O LIG 1 2.421 2.401 1.154 0.00 0.00 -0.274 OA ATOM 44 N LIG 1 1.827 4.518 0.806 0.00 0.00 -0.303 N ATOM 45 H LIG 1 1.361 4.384 1.697 0.00 0.00 +0.149 HD ATOM 46 C LIG 1 1.698 5.861 0.219 0.00 0.00 +0.159 C ATOM 47 C LIG 1 0.702 5.809 -0.961 0.00 0.00 +0.234 C ATOM 48 O LIG 1 1.082 5.698 -2.128 0.00 0.00 -0.274 OA ATOM 49 N LIG 1 -0.645 5.784 -0.732 0.00 0.00 -0.302 N ATOM 50 H LIG 1 -1.175 5.804 -1.597 0.00 0.00 +0.150 HD ATOM 51 C LIG 1 -1.386 6.053 0.510 0.00 0.00 +0.163 C ATOM 52 C LIG 1 -2.470 4.997 0.801 0.00 0.00 +0.234 C ATOM 53 O LIG 1 -3.044 4.952 1.887 0.00 0.00 -0.274 OA ATOM 54 N LIG 1 -2.839 4.191 -0.248 0.00 0.00 -0.302 N ATOM 55 H LIG 1 -2.306 4.182 -1.113 0.00 0.00 +0.150 HD ENDROOT BRANCH 6 56 ATOM 56 C LIG 1 -5.718 -0.530 0.311 0.00 0.00 +0.234 C ATOM 57 N LIG 1 -5.715 -1.642 1.131 0.00 0.00 -0.302 N ATOM 58 H LIG 1 -4.902 -2.243 1.072 0.00 0.00 +0.150 HD ATOM 59 O LIG 1 -6.768 -0.094 -0.161 0.00 0.00 -0.274 OA BRANCH 57 60 ATOM 60 C LIG 1 -6.968 -2.365 1.368 0.00 0.00 +0.159 C BRANCH 60 61 ATOM 61 C LIG 1 -7.238 -3.237 0.123 0.00 0.00 +0.234 C ATOM 62 N LIG 1 -8.038 -2.632 -0.815 0.00 0.00 -0.302 N ATOM 63 H LIG 1 -8.151 -1.615 -0.746 0.00 0.00 +0.150 HD ATOM 64 O LIG 1 -6.691 -4.324 -0.063 0.00 0.00 -0.274 OA BRANCH 62 65 ATOM 65 C LIG 1 -8.279 -3.220 -2.123 0.00 0.00 +0.159 C BRANCH 65 66 ATOM 66 C LIG 1 -8.814 -2.151 -3.093 0.00 0.00 +0.231 C ATOM 67 O LIG 1 -9.312 -1.085 -2.739 0.00 0.00 -0.274 OA ATOM 68 N LIG 1 -8.741 -2.466 -4.422 0.00 0.00 -0.328 N ATOM 69 H LIG 1 -8.066 -3.143 -4.753 0.00 0.00 +0.145 HD ATOM 70 H LIG 1 -8.982 -1.716 -5.058 0.00 0.00 +0.145 HD ENDBRANCH 65 66 BRANCH 65 71 ATOM 71 C LIG 1 -9.180 -4.469 -2.083 0.00 0.00 +0.032 C BRANCH 71 72 ATOM 72 C LIG 1 -10.371 -4.445 -1.113 0.00 0.00 +0.003 C BRANCH 72 73 ATOM 73 C LIG 1 -11.402 -3.331 -1.299 0.00 0.00 +0.015 C BRANCH 73 74 ATOM 74 C LIG 1 -12.120 -3.381 -2.647 0.00 0.00 +0.077 C BRANCH 74 75 ATOM 75 N LIG 1 -13.090 -2.296 -2.735 0.00 0.00 -0.330 NA ATOM 76 H LIG 1 -13.455 -2.243 -3.684 0.00 0.00 +0.118 HD ATOM 77 H LIG 1 -12.607 -1.409 -2.572 0.00 0.00 +0.118 HD ENDBRANCH 74 75 ENDBRANCH 73 74 ENDBRANCH 72 73 ENDBRANCH 71 72 ENDBRANCH 65 71 ENDBRANCH 62 65 ENDBRANCH 60 61 BRANCH 60 78 ATOM 78 C LIG 1 -6.857 -3.254 2.613 0.00 0.00 +0.032 C BRANCH 78 79 ATOM 79 C LIG 1 -6.638 -2.499 3.929 0.00 0.00 +0.003 C BRANCH 79 80 ATOM 80 C LIG 1 -7.705 -1.465 4.300 0.00 0.00 +0.015 C BRANCH 80 81 ATOM 81 C LIG 1 -9.117 -2.046 4.370 0.00 0.00 +0.077 C BRANCH 81 82 ATOM 82 N LIG 1 -10.050 -1.032 4.844 0.00 0.00 -0.330 NA ATOM 83 H LIG 1 -10.999 -1.401 4.814 0.00 0.00 +0.118 HD ATOM 84 H LIG 1 -9.860 -0.816 5.820 0.00 0.00 +0.118 HD ENDBRANCH 81 82 ENDBRANCH 80 81 ENDBRANCH 79 80 ENDBRANCH 78 79 ENDBRANCH 60 78 ENDBRANCH 57 60 ENDBRANCH 6 56 BRANCH 16 85 ATOM 85 N LIG 1 2.377 -6.208 0.267 0.00 0.00 -0.320 NA ATOM 86 H LIG 1 2.292 -7.197 0.021 0.00 0.00 +0.119 HD ATOM 87 H LIG 1 3.227 -6.144 0.825 0.00 0.00 +0.119 HD ENDBRANCH 16 85 BRANCH 36 88 ATOM 88 C LIG 1 6.220 1.055 1.485 0.00 0.00 +0.141 C ATOM 89 C LIG 1 5.276 1.421 2.633 0.00 0.00 +0.040 C BRANCH 88 90 ATOM 90 O LIG 1 6.358 -0.376 1.467 0.00 0.00 -0.390 OA ATOM 91 H LIG 1 6.425 -0.672 2.390 0.00 0.00 +0.210 HD ENDBRANCH 88 90 ENDBRANCH 36 88 BRANCH 1 92 ATOM 92 C LIG 1 -5.281 4.161 -0.498 0.00 0.00 +0.034 C BRANCH 92 94 ATOM 93 C LIG 1 -7.761 4.296 -0.888 0.00 0.00 +0.007 C ATOM 94 C LIG 1 -6.628 3.435 -0.317 0.00 0.00 -0.015 C ATOM 95 C LIG 1 -6.915 3.123 1.150 0.00 0.00 +0.007 C ENDBRANCH 92 94 ENDBRANCH 1 92 BRANCH 51 96 ATOM 96 C LIG 1 -2.096 7.420 0.448 0.00 0.00 +0.067 C BRANCH 96 97 ATOM 97 C LIG 1 -1.159 8.602 0.494 0.00 0.00 -0.045 A ATOM 98 C LIG 1 -0.831 9.300 -0.674 0.00 0.00 +0.004 A ATOM 99 C LIG 1 0.009 10.414 -0.618 0.00 0.00 +0.000 A ATOM 100 C LIG 1 0.534 10.834 0.603 0.00 0.00 +0.000 A ATOM 101 C LIG 1 0.213 10.143 1.770 0.00 0.00 +0.000 A ATOM 102 C LIG 1 -0.625 9.029 1.718 0.00 0.00 +0.004 A ENDBRANCH 96 97 ENDBRANCH 51 96 BRANCH 46 103 ATOM 103 C LIG 1 3.047 6.486 -0.165 0.00 0.00 +0.043 C BRANCH 103 104 ATOM 104 C LIG 1 3.037 8.014 -0.140 0.00 0.00 +0.123 C BRANCH 104 105 ATOM 105 C LIG 1 3.281 8.530 1.253 0.00 0.00 +0.305 C ATOM 106 O LIG 1 2.936 7.998 2.293 0.00 0.00 -0.251 OA BRANCH 105 107 ATOM 107 O LIG 1 3.974 9.686 1.268 0.00 0.00 -0.481 OA ATOM 108 H LIG 1 4.121 9.878 2.216 0.00 0.00 +0.295 HD ENDBRANCH 105 107 ENDBRANCH 104 105 ENDBRANCH 103 104 ENDBRANCH 46 103 BRANCH 31 109 ATOM 109 C LIG 1 9.271 0.560 -0.477 0.00 0.00 +0.043 C BRANCH 109 110 ATOM 110 C LIG 1 10.580 -0.058 0.011 0.00 0.00 +0.123 C BRANCH 110 111 ATOM 111 C LIG 1 11.536 0.941 0.601 0.00 0.00 +0.305 C ATOM 112 O LIG 1 11.325 2.136 0.728 0.00 0.00 -0.251 OA BRANCH 111 113 ATOM 113 O LIG 1 12.692 0.351 0.994 0.00 0.00 -0.481 OA ATOM 114 H LIG 1 12.746 -0.599 0.774 0.00 0.00 +0.295 HD ENDBRANCH 111 113 ENDBRANCH 110 111 ENDBRANCH 109 110 ENDBRANCH 31 109 BRANCH 26 115 ATOM 115 C LIG 1 9.319 -3.766 -0.091 0.00 0.00 +0.152 C BRANCH 115 116 ATOM 116 C LIG 1 10.762 -3.722 -0.514 0.00 0.00 +0.307 C ATOM 117 O LIG 1 11.605 -2.962 -0.062 0.00 0.00 -0.251 OA BRANCH 116 118 ATOM 118 O LIG 1 11.079 -4.668 -1.412 0.00 0.00 -0.481 OA ATOM 119 H LIG 1 12.039 -4.573 -1.600 0.00 0.00 +0.295 HD ENDBRANCH 116 118 ENDBRANCH 115 116 ENDBRANCH 26 115 BRANCH 21 120 ATOM 120 C LIG 1 6.157 -5.670 0.460 0.00 0.00 +0.034 C BRANCH 120 121 ATOM 121 C LIG 1 6.989 -6.905 0.876 0.00 0.00 -0.015 C ATOM 122 C LIG 1 6.256 -8.229 0.668 0.00 0.00 +0.007 C ATOM 123 C LIG 1 7.389 -6.771 2.350 0.00 0.00 +0.007 C ENDBRANCH 120 121 ENDBRANCH 21 120 TORSDOF 35