REMARK Name = BDB061503 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.469 4.053 0.811 0.00 0.00 +0.163 C ATOM 2 C LIG 1 -3.600 2.650 1.442 0.00 0.00 +0.234 C ATOM 3 O LIG 1 -3.220 2.480 2.609 0.00 0.00 -0.274 OA ATOM 4 N LIG 1 -4.181 1.582 0.849 0.00 0.00 -0.302 N ATOM 5 H LIG 1 -4.208 0.800 1.490 0.00 0.00 +0.150 HD ATOM 6 C LIG 1 -5.052 1.444 -0.329 0.00 0.00 +0.159 C ATOM 7 C LIG 1 -6.351 0.735 0.115 0.00 0.00 +0.234 C ATOM 8 O LIG 1 -7.441 1.031 -0.374 0.00 0.00 -0.274 OA ATOM 9 N LIG 1 -6.323 -0.254 1.060 0.00 0.00 -0.302 N ATOM 10 H LIG 1 -7.281 -0.485 1.292 0.00 0.00 +0.150 HD ATOM 11 C LIG 1 -5.477 -1.450 1.051 0.00 0.00 +0.159 C ATOM 12 C LIG 1 -5.953 -2.429 -0.044 0.00 0.00 +0.234 C ATOM 13 O LIG 1 -7.038 -2.284 -0.606 0.00 0.00 -0.274 OA ATOM 14 N LIG 1 -5.220 -3.529 -0.359 0.00 0.00 -0.302 N ATOM 15 H LIG 1 -5.574 -3.933 -1.225 0.00 0.00 +0.150 HD ATOM 16 C LIG 1 -3.798 -3.826 -0.112 0.00 0.00 +0.163 C ATOM 17 C LIG 1 -3.154 -3.946 -1.512 0.00 0.00 +0.234 C ATOM 18 O LIG 1 -3.856 -3.980 -2.530 0.00 0.00 -0.274 OA ATOM 19 N LIG 1 -1.814 -4.014 -1.698 0.00 0.00 -0.302 N ATOM 20 H LIG 1 -1.579 -3.907 -2.678 0.00 0.00 +0.150 HD ATOM 21 C LIG 1 -0.689 -3.985 -0.756 0.00 0.00 +0.159 C ATOM 22 C LIG 1 -0.352 -2.494 -0.403 0.00 0.00 +0.237 C ATOM 23 O LIG 1 -1.234 -1.629 -0.518 0.00 0.00 -0.274 OA ATOM 24 N LIG 1 0.752 -2.183 0.379 0.00 0.00 -0.288 N ATOM 25 C LIG 1 2.170 -2.356 0.008 0.00 0.00 +0.162 C ATOM 26 C LIG 1 2.715 -3.363 1.030 0.00 0.00 +0.033 C ATOM 27 C LIG 1 1.587 -3.591 2.039 0.00 0.00 +0.021 C ATOM 28 C LIG 1 2.497 -2.542 -1.494 0.00 0.00 +0.234 C ATOM 29 O LIG 1 1.667 -2.277 -2.370 0.00 0.00 -0.274 OA ATOM 30 N LIG 1 3.712 -2.979 -1.910 0.00 0.00 -0.302 N ATOM 31 H LIG 1 3.780 -3.013 -2.926 0.00 0.00 +0.150 HD ATOM 32 C LIG 1 5.016 -2.998 -1.226 0.00 0.00 +0.159 C ATOM 33 C LIG 1 5.984 -2.351 -2.229 0.00 0.00 +0.234 C ATOM 34 O LIG 1 5.942 -2.651 -3.429 0.00 0.00 -0.274 OA ATOM 35 N LIG 1 6.959 -1.490 -1.816 0.00 0.00 -0.302 N ATOM 36 H LIG 1 7.444 -1.201 -2.665 0.00 0.00 +0.150 HD ATOM 37 C LIG 1 6.779 -0.352 -0.887 0.00 0.00 +0.169 C ATOM 38 C LIG 1 6.525 0.875 -1.798 0.00 0.00 +0.234 C ATOM 39 O LIG 1 6.707 0.805 -3.017 0.00 0.00 -0.274 OA ATOM 40 N LIG 1 6.101 2.066 -1.309 0.00 0.00 -0.302 N ATOM 41 H LIG 1 5.792 2.692 -2.045 0.00 0.00 +0.150 HD ATOM 42 C LIG 1 6.204 2.699 0.013 0.00 0.00 +0.159 C ATOM 43 C LIG 1 4.884 3.483 0.246 0.00 0.00 +0.234 C ATOM 44 O LIG 1 4.006 3.535 -0.617 0.00 0.00 -0.274 OA ATOM 45 N LIG 1 4.563 4.023 1.457 0.00 0.00 -0.305 N ATOM 46 H LIG 1 3.586 4.306 1.443 0.00 0.00 +0.149 HD ATOM 47 C LIG 1 5.370 4.901 2.299 0.00 0.00 +0.200 C ATOM 48 C LIG 1 5.451 6.285 1.636 0.00 0.00 +0.231 C ATOM 49 O LIG 1 6.405 6.591 0.894 0.00 0.00 -0.274 OA ATOM 50 N LIG 1 4.417 7.165 1.729 0.00 0.00 -0.305 N ATOM 51 H LIG 1 4.575 8.012 1.182 0.00 0.00 +0.149 HD ATOM 52 C LIG 1 3.311 7.174 2.670 0.00 0.00 +0.200 C ATOM 53 C LIG 1 2.185 6.222 2.281 0.00 0.00 +0.231 C ATOM 54 O LIG 1 2.227 5.034 2.616 0.00 0.00 -0.274 OA ATOM 55 N LIG 1 1.171 6.614 1.470 0.00 0.00 -0.302 N ATOM 56 H LIG 1 0.440 5.913 1.411 0.00 0.00 +0.150 HD ATOM 57 C LIG 1 0.876 7.943 0.933 0.00 0.00 +0.168 C ATOM 58 C LIG 1 0.098 7.823 -0.391 0.00 0.00 +0.101 C ATOM 59 S LIG 1 -1.573 7.082 -0.207 0.00 0.00 -0.149 S ATOM 60 C LIG 1 -1.271 5.412 -0.894 0.00 0.00 +0.164 C ATOM 61 C LIG 1 -2.572 4.852 -1.446 0.00 0.00 +0.223 C ATOM 62 O LIG 1 -2.880 5.018 -2.629 0.00 0.00 -0.275 OA ATOM 63 C LIG 1 0.625 -2.445 1.797 0.00 0.00 +0.109 C ATOM 64 N LIG 1 -3.431 4.155 -0.650 0.00 0.00 -0.303 N ATOM 65 H LIG 1 -4.281 3.930 -1.149 0.00 0.00 +0.149 HD ENDROOT BRANCH 57 66 ATOM 66 C LIG 1 0.193 8.811 2.022 0.00 0.00 +0.232 C ATOM 67 O LIG 1 0.488 8.722 3.214 0.00 0.00 -0.274 OA ATOM 68 N LIG 1 -0.663 9.796 1.629 0.00 0.00 -0.328 N ATOM 69 H LIG 1 -1.113 10.280 2.401 0.00 0.00 +0.145 HD ATOM 70 H LIG 1 -1.285 9.630 0.845 0.00 0.00 +0.145 HD ENDBRANCH 57 66 BRANCH 6 71 ATOM 71 C LIG 1 -4.282 0.749 -1.469 0.00 0.00 +0.034 C BRANCH 71 72 ATOM 72 C LIG 1 -4.898 0.772 -2.886 0.00 0.00 -0.015 C ATOM 73 C LIG 1 -5.441 2.136 -3.299 0.00 0.00 +0.007 C ATOM 74 C LIG 1 -5.951 -0.312 -3.098 0.00 0.00 +0.007 C ENDBRANCH 71 72 ENDBRANCH 6 71 BRANCH 11 75 ATOM 75 C LIG 1 -5.501 -2.088 2.448 0.00 0.00 +0.033 C BRANCH 75 76 ATOM 76 C LIG 1 -6.700 -2.991 2.826 0.00 0.00 +0.023 C BRANCH 76 77 ATOM 77 C LIG 1 -8.123 -2.500 2.528 0.00 0.00 +0.115 C BRANCH 77 78 ATOM 78 N LIG 1 -8.329 -1.154 3.044 0.00 0.00 -0.356 N ATOM 79 H LIG 1 -8.092 -1.089 4.029 0.00 0.00 +0.162 HD BRANCH 78 80 ATOM 80 C LIG 1 -9.402 -0.395 2.705 0.00 0.00 +0.188 C ATOM 81 N LIG 1 -9.937 0.477 3.484 0.00 0.00 -0.269 NA ATOM 82 H LIG 1 -9.449 0.475 4.379 0.00 0.00 +0.190 HD BRANCH 80 83 ATOM 83 N LIG 1 -9.900 -0.557 1.467 0.00 0.00 -0.370 N ATOM 84 H LIG 1 -9.222 -0.439 0.721 0.00 0.00 +0.159 HD ATOM 85 H LIG 1 -10.651 0.112 1.319 0.00 0.00 +0.159 HD ENDBRANCH 80 83 ENDBRANCH 78 80 ENDBRANCH 77 78 ENDBRANCH 76 77 ENDBRANCH 75 76 ENDBRANCH 11 75 BRANCH 42 86 ATOM 86 C LIG 1 7.505 3.500 0.072 0.00 0.00 +0.033 C BRANCH 86 87 ATOM 87 C LIG 1 7.722 4.510 -1.066 0.00 0.00 +0.023 C BRANCH 87 88 ATOM 88 C LIG 1 9.035 5.263 -0.842 0.00 0.00 +0.115 C BRANCH 88 89 ATOM 89 N LIG 1 9.302 6.189 -1.912 0.00 0.00 -0.356 N ATOM 90 H LIG 1 9.397 5.792 -2.838 0.00 0.00 +0.162 HD BRANCH 89 91 ATOM 91 C LIG 1 9.082 7.512 -1.888 0.00 0.00 +0.188 C ATOM 92 N LIG 1 8.419 8.211 -1.044 0.00 0.00 -0.269 NA ATOM 93 H LIG 1 7.956 7.589 -0.369 0.00 0.00 +0.190 HD BRANCH 91 94 ATOM 94 N LIG 1 9.713 8.130 -2.901 0.00 0.00 -0.370 N ATOM 95 H LIG 1 10.671 7.817 -2.998 0.00 0.00 +0.159 HD ATOM 96 H LIG 1 9.679 9.129 -2.743 0.00 0.00 +0.159 HD ENDBRANCH 91 94 ENDBRANCH 89 91 ENDBRANCH 88 89 ENDBRANCH 87 88 ENDBRANCH 86 87 ENDBRANCH 42 86 BRANCH 37 97 ATOM 97 C LIG 1 8.037 -0.187 -0.047 0.00 0.00 +0.152 C BRANCH 97 98 ATOM 98 C LIG 1 8.094 -1.239 1.017 0.00 0.00 +0.307 C ATOM 99 O LIG 1 7.154 -1.847 1.503 0.00 0.00 -0.251 OA BRANCH 98 100 ATOM 100 O LIG 1 9.346 -1.452 1.451 0.00 0.00 -0.481 OA ATOM 101 H LIG 1 9.275 -2.183 2.102 0.00 0.00 +0.295 HD ENDBRANCH 98 100 ENDBRANCH 97 98 ENDBRANCH 37 97 BRANCH 32 102 ATOM 102 C LIG 1 5.449 -4.458 -0.991 0.00 0.00 +0.032 C BRANCH 102 103 ATOM 103 C LIG 1 6.511 -4.603 0.097 0.00 0.00 +0.003 C BRANCH 103 104 ATOM 104 C LIG 1 6.894 -6.062 0.389 0.00 0.00 +0.015 C BRANCH 104 105 ATOM 105 C LIG 1 7.581 -6.797 -0.764 0.00 0.00 +0.077 C BRANCH 105 106 ATOM 106 N LIG 1 8.858 -6.181 -1.104 0.00 0.00 -0.330 NA ATOM 107 H LIG 1 9.503 -6.291 -0.323 0.00 0.00 +0.118 HD ATOM 108 H LIG 1 9.270 -6.687 -1.886 0.00 0.00 +0.118 HD ENDBRANCH 105 106 ENDBRANCH 104 105 ENDBRANCH 103 104 ENDBRANCH 102 103 ENDBRANCH 32 102 BRANCH 21 109 ATOM 109 C LIG 1 0.421 -4.859 -1.352 0.00 0.00 +0.033 C BRANCH 109 110 ATOM 110 C LIG 1 0.008 -6.341 -1.472 0.00 0.00 +0.023 C BRANCH 110 111 ATOM 111 C LIG 1 1.037 -7.189 -2.227 0.00 0.00 +0.115 C BRANCH 111 112 ATOM 112 N LIG 1 2.311 -7.246 -1.529 0.00 0.00 -0.356 N ATOM 113 H LIG 1 2.829 -6.378 -1.615 0.00 0.00 +0.162 HD BRANCH 112 114 ATOM 114 C LIG 1 2.465 -7.752 -0.290 0.00 0.00 +0.188 C ATOM 115 N LIG 1 3.179 -7.132 0.581 0.00 0.00 -0.269 NA ATOM 116 H LIG 1 3.175 -7.659 1.455 0.00 0.00 +0.190 HD BRANCH 114 117 ATOM 117 N LIG 1 1.849 -8.922 -0.057 0.00 0.00 -0.370 N ATOM 118 H LIG 1 2.190 -9.443 0.743 0.00 0.00 +0.159 HD ATOM 119 H LIG 1 1.813 -9.507 -0.881 0.00 0.00 +0.159 HD ENDBRANCH 114 117 ENDBRANCH 112 114 ENDBRANCH 111 112 ENDBRANCH 110 111 ENDBRANCH 109 110 ENDBRANCH 21 109 BRANCH 1 120 ATOM 120 C LIG 1 -4.487 5.022 1.450 0.00 0.00 +0.067 C BRANCH 120 124 ATOM 121 C LIG 1 -8.605 4.340 0.327 0.00 0.00 +0.120 A ATOM 122 C LIG 1 -8.088 3.753 1.482 0.00 0.00 +0.046 A ATOM 123 C LIG 1 -6.755 3.978 1.847 0.00 0.00 +0.007 A ATOM 124 C LIG 1 -5.928 4.793 1.062 0.00 0.00 -0.045 A ATOM 125 C LIG 1 -6.462 5.387 -0.089 0.00 0.00 +0.007 A ATOM 126 C LIG 1 -7.790 5.161 -0.453 0.00 0.00 +0.046 A BRANCH 121 128 ATOM 127 C LIG 1 -10.632 3.118 0.406 0.00 0.00 +0.277 C ATOM 128 O LIG 1 -9.888 4.203 -0.134 0.00 0.00 -0.495 OA ENDBRANCH 121 128 ENDBRANCH 120 124 ENDBRANCH 1 120 BRANCH 16 129 ATOM 129 C LIG 1 -3.658 -5.063 0.797 0.00 0.00 +0.067 C BRANCH 129 130 ATOM 130 C LIG 1 -3.825 -6.427 0.176 0.00 0.00 -0.045 A ATOM 131 C LIG 1 -2.831 -7.406 0.354 0.00 0.00 +0.004 A ATOM 132 C LIG 1 -2.952 -8.673 -0.219 0.00 0.00 +0.000 A ATOM 133 C LIG 1 -4.083 -8.989 -0.960 0.00 0.00 +0.000 A ATOM 134 C LIG 1 -5.102 -8.051 -1.116 0.00 0.00 +0.000 A ATOM 135 C LIG 1 -4.975 -6.783 -0.546 0.00 0.00 +0.004 A ENDBRANCH 129 130 ENDBRANCH 16 129 TORSDOF 34