REMARK Name = BDB062751 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.125 -2.852 0.858 0.00 0.00 +0.159 C ATOM 2 C LIG 1 -1.754 -3.003 1.538 0.00 0.00 +0.234 C ATOM 3 O LIG 1 -1.580 -2.663 2.708 0.00 0.00 -0.274 OA ATOM 4 N LIG 1 -0.766 -3.589 0.786 0.00 0.00 -0.302 N ATOM 5 H LIG 1 -1.011 -4.123 -0.042 0.00 0.00 +0.150 HD ATOM 6 C LIG 1 0.570 -3.846 1.325 0.00 0.00 +0.163 C ATOM 7 C LIG 1 1.455 -4.358 0.173 0.00 0.00 +0.234 C ATOM 8 O LIG 1 0.971 -4.750 -0.892 0.00 0.00 -0.274 OA ATOM 9 N LIG 1 2.810 -4.431 0.329 0.00 0.00 -0.302 N ATOM 10 H LIG 1 3.282 -4.793 -0.494 0.00 0.00 +0.150 HD ATOM 11 C LIG 1 3.645 -3.674 1.282 0.00 0.00 +0.169 C ATOM 12 C LIG 1 4.223 -2.413 0.601 0.00 0.00 +0.234 C ATOM 13 O LIG 1 4.774 -1.521 1.240 0.00 0.00 -0.274 OA ATOM 14 N LIG 1 4.185 -2.434 -0.781 0.00 0.00 -0.302 N ATOM 15 H LIG 1 3.312 -2.787 -1.163 0.00 0.00 +0.150 HD ATOM 16 C LIG 1 4.777 -1.328 -1.538 0.00 0.00 +0.163 C ATOM 17 C LIG 1 3.707 -0.227 -1.686 0.00 0.00 +0.234 C ATOM 18 O LIG 1 2.506 -0.460 -1.536 0.00 0.00 -0.274 OA ATOM 19 N LIG 1 4.082 1.037 -2.044 0.00 0.00 -0.302 N ATOM 20 H LIG 1 3.301 1.679 -2.137 0.00 0.00 +0.150 HD ATOM 21 C LIG 1 5.426 1.623 -1.925 0.00 0.00 +0.165 C ATOM 22 C LIG 1 5.583 2.388 -0.589 0.00 0.00 +0.234 C ATOM 23 O LIG 1 6.681 2.780 -0.203 0.00 0.00 -0.274 OA ATOM 24 N LIG 1 4.403 2.697 0.058 0.00 0.00 -0.302 N ATOM 25 H LIG 1 3.645 2.039 -0.063 0.00 0.00 +0.150 HD ATOM 26 C LIG 1 4.372 3.531 1.272 0.00 0.00 +0.168 C ATOM 27 C LIG 1 4.798 4.967 0.883 0.00 0.00 +0.234 C ATOM 28 O LIG 1 5.913 5.431 1.123 0.00 0.00 -0.274 OA ATOM 29 N LIG 1 3.928 5.736 0.163 0.00 0.00 -0.302 N ATOM 30 H LIG 1 4.327 6.621 -0.153 0.00 0.00 +0.150 HD ATOM 31 C LIG 1 2.553 5.455 -0.266 0.00 0.00 +0.168 C ATOM 32 C LIG 1 1.541 5.752 0.855 0.00 0.00 +0.101 C ATOM 33 S LIG 1 0.442 4.304 1.156 0.00 0.00 -0.149 S ATOM 34 C LIG 1 -1.118 5.169 1.553 0.00 0.00 +0.164 C ATOM 35 C LIG 1 -1.815 5.619 0.276 0.00 0.00 +0.223 C ATOM 36 O LIG 1 -1.203 6.189 -0.633 0.00 0.00 -0.275 OA ATOM 37 N LIG 1 -3.147 5.398 0.105 0.00 0.00 -0.303 N ATOM 38 H LIG 1 -3.522 5.820 -0.740 0.00 0.00 +0.149 HD ATOM 39 C LIG 1 -4.125 4.777 1.004 0.00 0.00 +0.163 C ATOM 40 C LIG 1 -5.275 4.210 0.143 0.00 0.00 +0.234 C ATOM 41 O LIG 1 -6.396 4.722 0.102 0.00 0.00 -0.274 OA ATOM 42 N LIG 1 -5.082 3.134 -0.679 0.00 0.00 -0.303 N ATOM 43 H LIG 1 -5.954 2.932 -1.158 0.00 0.00 +0.149 HD ATOM 44 C LIG 1 -4.203 1.968 -0.522 0.00 0.00 +0.156 C ATOM 45 C LIG 1 -2.708 2.236 -0.507 0.00 0.00 +0.038 C ATOM 46 C LIG 1 -4.651 1.194 0.732 0.00 0.00 +0.234 C ATOM 47 O LIG 1 -4.684 1.744 1.839 0.00 0.00 -0.274 OA ATOM 48 N LIG 1 -5.032 -0.108 0.686 0.00 0.00 -0.302 N ATOM 49 H LIG 1 -5.288 -0.442 1.611 0.00 0.00 +0.150 HD ATOM 50 C LIG 1 -5.220 -1.038 -0.428 0.00 0.00 +0.159 C ATOM 51 C LIG 1 -3.872 -1.387 -1.097 0.00 0.00 +0.234 C ATOM 52 O LIG 1 -3.548 -0.922 -2.188 0.00 0.00 -0.274 OA ATOM 53 N LIG 1 -2.990 -2.202 -0.443 0.00 0.00 -0.302 N ATOM 54 H LIG 1 -2.117 -2.331 -0.948 0.00 0.00 +0.150 HD ENDROOT BRANCH 31 55 ATOM 55 C LIG 1 2.292 6.326 -1.515 0.00 0.00 +0.232 C ATOM 56 O LIG 1 3.132 7.092 -1.984 0.00 0.00 -0.274 OA ATOM 57 N LIG 1 1.089 6.169 -2.142 0.00 0.00 -0.328 N ATOM 58 H LIG 1 0.248 5.975 -1.593 0.00 0.00 +0.145 HD ATOM 59 H LIG 1 0.920 6.832 -2.890 0.00 0.00 +0.145 HD ENDBRANCH 31 55 BRANCH 16 60 ATOM 60 C LIG 1 5.230 -1.784 -2.934 0.00 0.00 +0.067 C BRANCH 60 61 ATOM 61 C LIG 1 6.392 -2.750 -2.870 0.00 0.00 -0.045 A ATOM 62 C LIG 1 7.702 -2.272 -2.726 0.00 0.00 +0.007 A ATOM 63 C LIG 1 8.770 -3.164 -2.633 0.00 0.00 +0.045 A ATOM 64 C LIG 1 8.534 -4.533 -2.682 0.00 0.00 +0.117 A ATOM 65 C LIG 1 7.242 -5.027 -2.827 0.00 0.00 +0.045 A ATOM 66 C LIG 1 6.173 -4.135 -2.923 0.00 0.00 +0.007 A BRANCH 64 67 ATOM 67 O LIG 1 9.607 -5.368 -2.577 0.00 0.00 -0.507 OA ATOM 68 H LIG 1 9.297 -6.287 -2.613 0.00 0.00 +0.292 HD ENDBRANCH 64 67 ENDBRANCH 60 61 ENDBRANCH 16 60 BRANCH 21 69 ATOM 69 C LIG 1 5.706 2.590 -3.090 0.00 0.00 +0.086 C BRANCH 69 70 ATOM 70 C LIG 1 7.162 2.667 -3.407 0.00 0.00 +0.038 A ATOM 71 N LIG 1 8.070 3.333 -2.615 0.00 0.00 -0.348 N ATOM 72 H LIG 1 7.875 3.804 -1.736 0.00 0.00 +0.166 HD ATOM 73 C LIG 1 9.302 3.171 -3.182 0.00 0.00 +0.196 A ATOM 74 N LIG 1 9.242 2.431 -4.264 0.00 0.00 -0.244 NA ATOM 75 C LIG 1 7.915 2.131 -4.429 0.00 0.00 +0.133 A ENDBRANCH 69 70 ENDBRANCH 21 69 BRANCH 26 76 ATOM 76 C LIG 1 5.202 2.960 2.418 0.00 0.00 +0.127 C BRANCH 76 77 ATOM 77 C LIG 1 4.604 3.447 3.715 0.00 0.00 +0.213 C ATOM 78 O LIG 1 4.666 4.612 4.096 0.00 0.00 -0.276 OA ATOM 79 N LIG 1 3.896 2.525 4.430 0.00 0.00 -0.329 N ATOM 80 H LIG 1 3.571 2.829 5.341 0.00 0.00 +0.145 HD ATOM 81 H LIG 1 4.014 1.529 4.293 0.00 0.00 +0.145 HD ENDBRANCH 76 77 ENDBRANCH 26 76 BRANCH 11 82 ATOM 82 C LIG 1 4.816 -4.539 1.741 0.00 0.00 +0.152 C BRANCH 82 83 ATOM 83 C LIG 1 5.376 -3.997 3.024 0.00 0.00 +0.307 C ATOM 84 O LIG 1 4.727 -3.615 3.984 0.00 0.00 -0.251 OA BRANCH 83 85 ATOM 85 O LIG 1 6.718 -4.024 3.051 0.00 0.00 -0.481 OA ATOM 86 H LIG 1 6.978 -3.700 3.943 0.00 0.00 +0.295 HD ENDBRANCH 83 85 ENDBRANCH 82 83 ENDBRANCH 11 82 BRANCH 39 87 ATOM 87 C LIG 1 -4.614 5.725 2.123 0.00 0.00 +0.067 C BRANCH 87 88 ATOM 88 C LIG 1 -5.001 7.133 1.722 0.00 0.00 -0.045 A ATOM 89 C LIG 1 -6.336 7.453 1.436 0.00 0.00 +0.007 A ATOM 90 C LIG 1 -6.699 8.752 1.073 0.00 0.00 +0.045 A ATOM 91 C LIG 1 -5.724 9.739 1.000 0.00 0.00 +0.117 A ATOM 92 C LIG 1 -4.398 9.447 1.287 0.00 0.00 +0.045 A ATOM 93 C LIG 1 -4.036 8.148 1.650 0.00 0.00 +0.007 A BRANCH 91 94 ATOM 94 O LIG 1 -6.032 11.020 0.651 0.00 0.00 -0.507 OA ATOM 95 H LIG 1 -6.991 11.080 0.513 0.00 0.00 +0.292 HD ENDBRANCH 91 94 ENDBRANCH 87 88 ENDBRANCH 39 87 BRANCH 50 96 ATOM 96 C LIG 1 -6.305 -0.628 -1.433 0.00 0.00 +0.033 C BRANCH 96 97 ATOM 97 C LIG 1 -7.702 -0.419 -0.829 0.00 0.00 +0.023 C BRANCH 97 98 ATOM 98 C LIG 1 -8.269 -1.587 -0.018 0.00 0.00 +0.115 C BRANCH 98 99 ATOM 99 N LIG 1 -8.229 -2.843 -0.743 0.00 0.00 -0.356 N ATOM 100 H LIG 1 -7.312 -3.271 -0.791 0.00 0.00 +0.162 HD BRANCH 99 101 ATOM 101 C LIG 1 -8.964 -3.128 -1.837 0.00 0.00 +0.188 C ATOM 102 N LIG 1 -10.005 -2.533 -2.284 0.00 0.00 -0.269 NA ATOM 103 H LIG 1 -10.258 -1.763 -1.664 0.00 0.00 +0.190 HD BRANCH 101 104 ATOM 104 N LIG 1 -8.471 -4.193 -2.499 0.00 0.00 -0.370 N ATOM 105 H LIG 1 -8.403 -5.012 -1.907 0.00 0.00 +0.159 HD ATOM 106 H LIG 1 -9.093 -4.401 -3.277 0.00 0.00 +0.159 HD ENDBRANCH 101 104 ENDBRANCH 99 101 ENDBRANCH 98 99 ENDBRANCH 97 98 ENDBRANCH 96 97 ENDBRANCH 50 96 BRANCH 6 107 ATOM 107 C LIG 1 0.608 -4.813 2.530 0.00 0.00 +0.067 C BRANCH 107 108 ATOM 108 C LIG 1 -0.262 -6.047 2.426 0.00 0.00 -0.045 A ATOM 109 C LIG 1 -1.382 -6.179 3.261 0.00 0.00 +0.007 A ATOM 110 C LIG 1 -2.187 -7.319 3.201 0.00 0.00 +0.045 A ATOM 111 C LIG 1 -1.875 -8.327 2.296 0.00 0.00 +0.117 A ATOM 112 C LIG 1 -0.769 -8.216 1.462 0.00 0.00 +0.045 A ATOM 113 C LIG 1 0.042 -7.082 1.531 0.00 0.00 +0.007 A BRANCH 111 114 ATOM 114 O LIG 1 -2.638 -9.452 2.195 0.00 0.00 -0.507 OA ATOM 115 H LIG 1 -3.367 -9.392 2.831 0.00 0.00 +0.292 HD ENDBRANCH 111 114 ENDBRANCH 107 108 ENDBRANCH 6 107 BRANCH 1 116 ATOM 116 C LIG 1 -3.945 -4.158 0.843 0.00 0.00 +0.034 C BRANCH 116 118 ATOM 117 C LIG 1 -3.511 -4.999 -1.557 0.00 0.00 +0.007 C ATOM 118 C LIG 1 -3.517 -5.330 -0.064 0.00 0.00 -0.015 C ATOM 119 C LIG 1 -4.477 -6.508 0.169 0.00 0.00 +0.007 C ENDBRANCH 116 118 ENDBRANCH 1 116 TORSDOF 25