REMARK Name = BDB062986 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.205 -3.684 0.705 0.00 0.00 +0.169 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -2.854 -3.554 -0.805 0.00 0.00 +0.234 C ATOM 3 N LIG 1 -1.517 -3.212 -0.999 0.00 0.00 -0.303 N ATOM 4 H LIG 1 -0.870 -3.906 -0.643 0.00 0.00 +0.149 HD ATOM 5 O LIG 1 -3.688 -3.615 -1.712 0.00 0.00 -0.274 OA BRANCH 3 6 ATOM 6 C LIG 1 -1.008 -2.537 -2.198 0.00 0.00 +0.156 C ATOM 7 C LIG 1 -1.925 -1.419 -2.709 0.00 0.00 +0.038 C BRANCH 6 8 ATOM 8 C LIG 1 0.315 -1.830 -1.830 0.00 0.00 +0.234 C ATOM 9 N LIG 1 1.444 -1.998 -2.590 0.00 0.00 -0.302 N ATOM 10 H LIG 1 2.220 -1.498 -2.129 0.00 0.00 +0.150 HD ATOM 11 O LIG 1 0.433 -1.070 -0.856 0.00 0.00 -0.274 OA BRANCH 9 12 ATOM 12 C LIG 1 1.882 -3.229 -3.245 0.00 0.00 +0.160 C BRANCH 12 13 ATOM 13 C LIG 1 1.912 -4.283 -2.147 0.00 0.00 +0.234 C ATOM 14 N LIG 1 2.993 -4.319 -1.282 0.00 0.00 -0.302 N ATOM 15 H LIG 1 3.898 -4.154 -1.717 0.00 0.00 +0.150 HD ATOM 16 O LIG 1 0.842 -4.889 -1.895 0.00 0.00 -0.274 OA BRANCH 14 17 ATOM 17 C LIG 1 3.059 -5.130 -0.043 0.00 0.00 +0.159 C BRANCH 17 18 ATOM 18 C LIG 1 3.989 -6.341 -0.208 0.00 0.00 +0.231 C ATOM 19 O LIG 1 4.021 -7.049 -1.212 0.00 0.00 -0.274 OA ATOM 20 N LIG 1 4.773 -6.622 0.889 0.00 0.00 -0.328 N ATOM 21 H LIG 1 5.122 -5.836 1.442 0.00 0.00 +0.145 HD ATOM 22 H LIG 1 5.466 -7.335 0.690 0.00 0.00 +0.145 HD ENDBRANCH 17 18 BRANCH 17 23 ATOM 23 C LIG 1 1.685 -5.538 0.539 0.00 0.00 +0.032 C BRANCH 23 24 ATOM 24 C LIG 1 1.636 -6.025 1.970 0.00 0.00 +0.004 C BRANCH 24 25 ATOM 25 C LIG 1 2.203 -5.052 3.021 0.00 0.00 +0.019 C BRANCH 25 26 ATOM 26 C LIG 1 1.446 -3.717 3.139 0.00 0.00 +0.103 C BRANCH 26 27 ATOM 27 N LIG 1 1.651 -2.756 2.038 0.00 0.00 -0.326 N ATOM 28 H LIG 1 0.785 -2.407 1.667 0.00 0.00 +0.148 HD BRANCH 27 29 ATOM 29 C LIG 1 2.633 -1.790 2.081 0.00 0.00 +0.135 C ATOM 30 S LIG 1 4.179 -2.022 2.723 0.00 0.00 -0.019 S BRANCH 29 31 ATOM 31 N LIG 1 2.206 -0.645 1.375 0.00 0.00 -0.297 N ATOM 32 H LIG 1 1.754 -0.828 0.475 0.00 0.00 +0.154 HD BRANCH 31 33 ATOM 33 C LIG 1 2.771 0.643 1.541 0.00 0.00 +0.033 A ATOM 34 C LIG 1 3.043 1.450 0.432 0.00 0.00 +0.038 A ATOM 35 C LIG 1 3.615 2.696 0.696 0.00 0.00 +0.068 A ATOM 36 C LIG 1 4.052 3.706 -0.247 0.00 0.00 +0.341 C ATOM 37 O LIG 1 4.812 4.617 0.483 0.00 0.00 -0.440 OA ATOM 38 C LIG 1 4.357 4.587 1.872 0.00 0.00 +0.196 C ATOM 39 C LIG 1 5.434 4.796 2.930 0.00 0.00 +0.047 A ATOM 40 C LIG 1 4.989 5.222 4.210 0.00 0.00 +0.140 A ATOM 41 C LIG 1 5.841 5.184 5.313 0.00 0.00 +0.092 A ATOM 42 C LIG 1 7.135 4.733 5.110 0.00 0.00 +0.120 A ATOM 43 C LIG 1 7.636 4.354 3.863 0.00 0.00 +0.046 A ATOM 44 O LIG 1 3.678 5.561 4.459 0.00 0.00 -0.455 OA ATOM 45 C LIG 1 2.919 5.984 3.391 0.00 0.00 +0.140 A ATOM 46 C LIG 1 1.819 6.802 3.645 0.00 0.00 +0.092 A ATOM 47 C LIG 1 1.120 7.385 2.590 0.00 0.00 +0.120 A ATOM 48 C LIG 1 1.494 7.144 1.280 0.00 0.00 +0.046 A ATOM 49 C LIG 1 2.557 6.278 1.015 0.00 0.00 +0.015 A ATOM 50 C LIG 1 6.772 4.414 2.747 0.00 0.00 +0.015 A ATOM 51 C LIG 1 3.256 5.648 2.073 0.00 0.00 +0.047 A ATOM 52 O LIG 1 3.586 3.815 -1.343 0.00 0.00 -0.245 OA ATOM 53 C LIG 1 3.833 3.185 1.957 0.00 0.00 +0.019 A ATOM 54 C LIG 1 3.566 2.384 3.047 0.00 0.00 +0.011 A ATOM 55 C LIG 1 3.020 1.111 2.847 0.00 0.00 +0.024 A BRANCH 47 56 ATOM 56 O LIG 1 0.054 8.163 2.916 0.00 0.00 -0.507 OA ATOM 57 H LIG 1 -0.339 8.506 2.091 0.00 0.00 +0.292 HD ENDBRANCH 47 56 BRANCH 42 58 ATOM 58 O LIG 1 7.979 4.543 6.185 0.00 0.00 -0.507 OA ATOM 59 H LIG 1 7.601 5.027 6.949 0.00 0.00 +0.292 HD ENDBRANCH 42 58 ENDBRANCH 31 33 ENDBRANCH 29 31 ENDBRANCH 27 29 ENDBRANCH 26 27 ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 17 23 ENDBRANCH 14 17 ENDBRANCH 12 13 BRANCH 12 60 ATOM 60 C LIG 1 3.220 -3.015 -3.959 0.00 0.00 +0.057 C BRANCH 60 61 ATOM 61 C LIG 1 3.128 -1.944 -5.092 0.00 0.00 +0.208 C BRANCH 61 62 ATOM 62 C LIG 1 4.512 -1.617 -5.644 0.00 0.00 +0.319 C ATOM 63 O LIG 1 5.418 -2.430 -5.762 0.00 0.00 -0.250 OA BRANCH 62 64 ATOM 64 O LIG 1 4.677 -0.293 -5.966 0.00 0.00 -0.480 OA ATOM 65 H LIG 1 3.949 0.319 -5.801 0.00 0.00 +0.295 HD ENDBRANCH 62 64 ENDBRANCH 61 62 BRANCH 61 66 ATOM 66 C LIG 1 2.214 -2.423 -6.160 0.00 0.00 +0.319 C ATOM 67 O LIG 1 2.270 -3.582 -6.611 0.00 0.00 -0.250 OA BRANCH 66 68 ATOM 68 O LIG 1 1.229 -1.563 -6.488 0.00 0.00 -0.480 OA ATOM 69 H LIG 1 0.699 -2.087 -7.150 0.00 0.00 +0.295 HD ENDBRANCH 66 68 ENDBRANCH 61 66 ENDBRANCH 60 61 ENDBRANCH 12 60 ENDBRANCH 9 12 ENDBRANCH 6 8 ENDBRANCH 3 6 ENDBRANCH 1 2 BRANCH 1 71 ATOM 70 C LIG 1 -3.520 -1.358 1.270 0.00 0.00 +0.234 C ATOM 71 N LIG 1 -4.060 -2.602 1.213 0.00 0.00 -0.302 N ATOM 72 H LIG 1 -5.022 -2.701 0.774 0.00 0.00 +0.150 HD ATOM 73 O LIG 1 -2.699 -0.916 0.449 0.00 0.00 -0.274 OA BRANCH 70 74 ATOM 74 C LIG 1 -3.723 -0.644 2.622 0.00 0.00 +0.169 C BRANCH 74 76 ATOM 75 C LIG 1 -2.031 0.663 3.881 0.00 0.00 +0.234 C ATOM 76 N LIG 1 -2.655 0.351 2.684 0.00 0.00 -0.302 N ATOM 77 H LIG 1 -2.148 0.512 1.808 0.00 0.00 +0.150 HD ATOM 78 O LIG 1 -2.373 0.099 4.911 0.00 0.00 -0.274 OA BRANCH 75 79 ATOM 79 C LIG 1 -0.751 1.541 3.707 0.00 0.00 +0.163 C BRANCH 79 81 ATOM 80 C LIG 1 -1.888 3.230 2.257 0.00 0.00 +0.234 C ATOM 81 N LIG 1 -0.833 2.333 2.431 0.00 0.00 -0.302 N ATOM 82 H LIG 1 0.051 2.641 2.041 0.00 0.00 +0.150 HD ATOM 83 O LIG 1 -2.633 3.559 3.179 0.00 0.00 -0.274 OA BRANCH 80 84 ATOM 84 C LIG 1 -2.156 3.657 0.769 0.00 0.00 +0.159 C BRANCH 84 86 ATOM 85 C LIG 1 -0.723 3.927 -1.234 0.00 0.00 +0.231 C ATOM 86 N LIG 1 -1.242 3.091 -0.249 0.00 0.00 -0.303 N ATOM 87 H LIG 1 -0.686 2.277 0.015 0.00 0.00 +0.149 HD ATOM 88 O LIG 1 -0.757 5.152 -1.117 0.00 0.00 -0.274 OA BRANCH 85 89 ATOM 89 C LIG 1 0.149 3.276 -2.329 0.00 0.00 +0.200 C BRANCH 89 91 ATOM 90 C LIG 1 -1.046 2.211 -4.191 0.00 0.00 +0.234 C ATOM 91 N LIG 1 -0.273 2.050 -3.051 0.00 0.00 -0.305 N ATOM 92 H LIG 1 -0.732 1.379 -2.427 0.00 0.00 +0.149 HD ATOM 93 O LIG 1 -1.975 3.006 -4.300 0.00 0.00 -0.274 OA BRANCH 90 96 ATOM 94 C LIG 1 -2.466 0.682 -7.005 0.00 0.00 +0.237 C ATOM 95 N LIG 1 -1.358 1.424 -6.636 0.00 0.00 -0.288 N ATOM 96 C LIG 1 -0.519 1.355 -5.403 0.00 0.00 +0.162 C ATOM 97 C LIG 1 0.864 1.903 -5.862 0.00 0.00 +0.033 C ATOM 98 C LIG 1 0.748 2.026 -7.377 0.00 0.00 +0.021 C ATOM 99 C LIG 1 -0.730 2.290 -7.609 0.00 0.00 +0.109 C ATOM 100 O LIG 1 -2.978 0.803 -8.143 0.00 0.00 -0.274 OA BRANCH 94 101 ATOM 101 C LIG 1 -3.097 -0.283 -5.969 0.00 0.00 +0.162 C BRANCH 101 104 ATOM 102 C LIG 1 -5.509 2.341 -4.826 0.00 0.00 +0.109 C ATOM 103 C LIG 1 -5.187 0.978 -5.423 0.00 0.00 +0.211 C ATOM 104 N LIG 1 -3.906 0.594 -5.106 0.00 0.00 -0.304 N ATOM 105 H LIG 1 -3.377 1.357 -4.706 0.00 0.00 +0.149 HD ATOM 106 O LIG 1 -5.967 0.404 -6.178 0.00 0.00 -0.276 OA ENDBRANCH 101 104 BRANCH 101 107 ATOM 107 C LIG 1 -3.773 -1.509 -6.614 0.00 0.00 +0.012 C ATOM 108 C LIG 1 -4.606 -2.348 -5.610 0.00 0.00 +0.009 C ATOM 109 C LIG 1 -2.722 -2.425 -7.280 0.00 0.00 +0.009 C ENDBRANCH 101 107 ENDBRANCH 94 101 ENDBRANCH 90 96 ENDBRANCH 89 91 ENDBRANCH 85 89 ENDBRANCH 84 86 BRANCH 84 110 ATOM 110 C LIG 1 -3.599 3.197 0.398 0.00 0.00 +0.041 C BRANCH 110 111 ATOM 111 C LIG 1 -4.696 4.222 0.778 0.00 0.00 +0.098 C BRANCH 111 112 ATOM 112 C LIG 1 -4.881 5.249 -0.310 0.00 0.00 +0.211 C ATOM 113 O LIG 1 -4.625 6.448 -0.224 0.00 0.00 -0.276 OA ATOM 114 N LIG 1 -5.413 4.772 -1.492 0.00 0.00 -0.329 N ATOM 115 H LIG 1 -5.165 3.811 -1.720 0.00 0.00 +0.145 HD ATOM 116 H LIG 1 -5.192 5.465 -2.191 0.00 0.00 +0.145 HD ENDBRANCH 111 112 ENDBRANCH 110 111 ENDBRANCH 84 110 ENDBRANCH 80 84 ENDBRANCH 79 81 BRANCH 79 117 ATOM 117 C LIG 1 -0.414 2.321 5.000 0.00 0.00 +0.067 C BRANCH 117 118 ATOM 118 C LIG 1 0.561 1.572 5.915 0.00 0.00 -0.045 A ATOM 119 C LIG 1 1.886 2.015 6.075 0.00 0.00 +0.006 A ATOM 120 C LIG 1 2.828 1.230 6.780 0.00 0.00 +0.033 A ATOM 121 C LIG 1 2.416 0.034 7.355 0.00 0.00 +0.126 A ATOM 122 C LIG 1 1.099 -0.410 7.261 0.00 0.00 +0.033 A ATOM 123 C LIG 1 0.170 0.399 6.577 0.00 0.00 +0.006 A BRANCH 121 124 ATOM 124 N LIG 1 3.406 -0.792 8.006 0.00 0.00 +0.056 N ATOM 125 O LIG 1 3.994 -0.325 9.003 0.00 0.00 -0.126 OA ATOM 126 O LIG 1 3.566 -1.937 7.552 0.00 0.00 -0.126 OA ENDBRANCH 121 124 ENDBRANCH 117 118 ENDBRANCH 79 117 ENDBRANCH 75 79 ENDBRANCH 74 76 BRANCH 74 127 ATOM 127 C LIG 1 -5.087 -0.065 2.970 0.00 0.00 +0.152 C BRANCH 127 128 ATOM 128 C LIG 1 -6.057 0.040 1.828 0.00 0.00 +0.307 C ATOM 129 O LIG 1 -5.727 0.268 0.672 0.00 0.00 -0.251 OA BRANCH 128 130 ATOM 130 O LIG 1 -7.342 0.112 2.253 0.00 0.00 -0.481 OA ATOM 131 H LIG 1 -7.446 0.503 3.155 0.00 0.00 +0.295 HD ENDBRANCH 128 130 ENDBRANCH 127 128 ENDBRANCH 74 127 ENDBRANCH 70 74 ENDBRANCH 1 71 BRANCH 1 132 ATOM 132 C LIG 1 -3.748 -5.052 1.043 0.00 0.00 +0.152 C BRANCH 132 133 ATOM 133 C LIG 1 -5.129 -5.324 0.456 0.00 0.00 +0.307 C ATOM 134 O LIG 1 -5.904 -4.438 0.128 0.00 0.00 -0.251 OA BRANCH 133 135 ATOM 135 O LIG 1 -5.410 -6.649 0.406 0.00 0.00 -0.481 OA ATOM 136 H LIG 1 -4.963 -7.170 1.125 0.00 0.00 +0.295 HD ENDBRANCH 133 135 ENDBRANCH 132 133 ENDBRANCH 1 132 TORSDOF 48