REMARK Name = BDB061485 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -6.837 2.437 -1.245 0.00 0.00 +0.159 C ATOM 2 C LIG 1 -6.010 2.215 -2.528 0.00 0.00 +0.234 C ATOM 3 O LIG 1 -5.649 3.183 -3.212 0.00 0.00 -0.274 OA ATOM 4 N LIG 1 -5.574 0.980 -2.896 0.00 0.00 -0.302 N ATOM 5 H LIG 1 -4.924 1.030 -3.674 0.00 0.00 +0.150 HD ATOM 6 C LIG 1 -5.544 -0.259 -2.115 0.00 0.00 +0.159 C ATOM 7 C LIG 1 -4.074 -0.564 -1.692 0.00 0.00 +0.234 C ATOM 8 O LIG 1 -3.288 0.320 -1.348 0.00 0.00 -0.274 OA ATOM 9 N LIG 1 -3.748 -1.897 -1.619 0.00 0.00 -0.302 N ATOM 10 H LIG 1 -4.247 -2.587 -2.170 0.00 0.00 +0.150 HD ATOM 11 C LIG 1 -2.655 -2.456 -0.805 0.00 0.00 +0.163 C ATOM 12 C LIG 1 -2.411 -3.878 -1.361 0.00 0.00 +0.234 C ATOM 13 O LIG 1 -3.119 -4.290 -2.297 0.00 0.00 -0.274 OA ATOM 14 N LIG 1 -1.494 -4.737 -0.862 0.00 0.00 -0.302 N ATOM 15 H LIG 1 -1.546 -5.628 -1.362 0.00 0.00 +0.150 HD ATOM 16 C LIG 1 -0.150 -4.535 -0.288 0.00 0.00 +0.159 C ATOM 17 C LIG 1 0.682 -5.763 -0.761 0.00 0.00 +0.237 C ATOM 18 O LIG 1 0.102 -6.738 -1.257 0.00 0.00 -0.274 OA ATOM 19 N LIG 1 2.030 -5.807 -0.499 0.00 0.00 -0.288 N ATOM 20 C LIG 1 2.974 -4.704 -0.255 0.00 0.00 +0.162 C ATOM 21 C LIG 1 4.001 -5.415 0.622 0.00 0.00 +0.033 C ATOM 22 C LIG 1 4.137 -6.784 -0.036 0.00 0.00 +0.021 C ATOM 23 C LIG 1 3.442 -4.214 -1.656 0.00 0.00 +0.234 C ATOM 24 O LIG 1 2.621 -4.004 -2.555 0.00 0.00 -0.274 OA ATOM 25 N LIG 1 4.764 -4.041 -1.956 0.00 0.00 -0.302 N ATOM 26 H LIG 1 4.836 -3.818 -2.951 0.00 0.00 +0.150 HD ATOM 27 C LIG 1 5.703 -3.219 -1.182 0.00 0.00 +0.159 C ATOM 28 C LIG 1 6.016 -1.950 -2.013 0.00 0.00 +0.234 C ATOM 29 O LIG 1 5.899 -1.941 -3.240 0.00 0.00 -0.274 OA ATOM 30 N LIG 1 6.559 -0.855 -1.400 0.00 0.00 -0.302 N ATOM 31 H LIG 1 6.737 -0.144 -2.108 0.00 0.00 +0.150 HD ATOM 32 C LIG 1 6.046 -0.278 -0.148 0.00 0.00 +0.169 C ATOM 33 C LIG 1 5.280 1.011 -0.511 0.00 0.00 +0.234 C ATOM 34 O LIG 1 4.239 1.340 0.055 0.00 0.00 -0.274 OA ATOM 35 N LIG 1 5.832 1.829 -1.476 0.00 0.00 -0.302 N ATOM 36 H LIG 1 5.090 2.436 -1.822 0.00 0.00 +0.150 HD ATOM 37 C LIG 1 7.008 2.677 -1.145 0.00 0.00 +0.159 C ATOM 38 C LIG 1 6.525 4.148 -1.256 0.00 0.00 +0.234 C ATOM 39 O LIG 1 6.665 4.798 -2.296 0.00 0.00 -0.274 OA ATOM 40 N LIG 1 5.764 4.683 -0.257 0.00 0.00 -0.305 N ATOM 41 H LIG 1 5.493 5.653 -0.436 0.00 0.00 +0.149 HD ATOM 42 C LIG 1 5.477 4.158 1.070 0.00 0.00 +0.200 C ATOM 43 C LIG 1 5.753 5.229 2.134 0.00 0.00 +0.231 C ATOM 44 O LIG 1 6.877 5.370 2.624 0.00 0.00 -0.274 OA ATOM 45 N LIG 1 4.751 6.093 2.485 0.00 0.00 -0.305 N ATOM 46 H LIG 1 5.058 6.870 3.060 0.00 0.00 +0.149 HD ATOM 47 C LIG 1 3.392 6.148 1.953 0.00 0.00 +0.200 C ATOM 48 C LIG 1 3.330 6.863 0.604 0.00 0.00 +0.231 C ATOM 49 O LIG 1 4.353 7.156 -0.019 0.00 0.00 -0.274 OA ATOM 50 N LIG 1 2.142 7.144 0.013 0.00 0.00 -0.302 N ATOM 51 H LIG 1 2.291 7.691 -0.825 0.00 0.00 +0.150 HD ATOM 52 C LIG 1 0.746 6.999 0.453 0.00 0.00 +0.168 C ATOM 53 C LIG 1 0.235 5.558 0.675 0.00 0.00 +0.101 C ATOM 54 S LIG 1 0.286 4.907 2.388 0.00 0.00 -0.149 S ATOM 55 C LIG 1 -1.213 3.872 2.435 0.00 0.00 +0.164 C ATOM 56 C LIG 1 -1.378 2.951 1.235 0.00 0.00 +0.223 C ATOM 57 O LIG 1 -0.444 2.288 0.780 0.00 0.00 -0.275 OA ATOM 58 N LIG 1 -2.606 2.845 0.641 0.00 0.00 -0.303 N ATOM 59 H LIG 1 -2.644 2.121 -0.083 0.00 0.00 +0.149 HD ATOM 60 C LIG 1 -3.860 3.555 0.955 0.00 0.00 +0.163 C ATOM 61 C LIG 1 -5.027 2.669 0.434 0.00 0.00 +0.234 C ATOM 62 O LIG 1 -5.140 1.489 0.760 0.00 0.00 -0.274 OA ATOM 63 C LIG 1 2.726 -7.086 -0.526 0.00 0.00 +0.109 C ATOM 64 N LIG 1 -5.920 3.255 -0.436 0.00 0.00 -0.302 N ATOM 65 H LIG 1 -5.584 4.052 -0.961 0.00 0.00 +0.150 HD ENDROOT BRANCH 52 66 ATOM 66 C LIG 1 0.342 8.024 1.530 0.00 0.00 +0.232 C ATOM 67 O LIG 1 1.150 8.668 2.194 0.00 0.00 -0.274 OA ATOM 68 N LIG 1 -1.002 8.206 1.718 0.00 0.00 -0.328 N ATOM 69 H LIG 1 -1.260 8.952 2.353 0.00 0.00 +0.145 HD ATOM 70 H LIG 1 -1.690 7.959 1.019 0.00 0.00 +0.145 HD ENDBRANCH 52 66 BRANCH 37 71 ATOM 71 C LIG 1 8.169 2.370 -2.107 0.00 0.00 +0.033 C BRANCH 71 72 ATOM 72 C LIG 1 9.455 3.181 -1.865 0.00 0.00 +0.023 C BRANCH 72 73 ATOM 73 C LIG 1 10.383 2.659 -0.763 0.00 0.00 +0.115 C BRANCH 73 74 ATOM 74 N LIG 1 9.764 2.487 0.541 0.00 0.00 -0.356 N ATOM 75 H LIG 1 10.225 1.789 1.108 0.00 0.00 +0.162 HD BRANCH 74 76 ATOM 76 C LIG 1 9.222 3.506 1.246 0.00 0.00 +0.188 C ATOM 77 N LIG 1 8.952 4.658 0.758 0.00 0.00 -0.269 NA ATOM 78 H LIG 1 8.459 5.235 1.458 0.00 0.00 +0.190 HD BRANCH 76 79 ATOM 79 N LIG 1 8.858 3.145 2.493 0.00 0.00 -0.370 N ATOM 80 H LIG 1 9.602 2.720 3.030 0.00 0.00 +0.159 HD ATOM 81 H LIG 1 8.457 3.926 3.019 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 -3.800 4.999 0.408 0.00 0.00 +0.067 C BRANCH 82 83 ATOM 83 C LIG 1 -4.885 5.938 0.884 0.00 0.00 -0.045 A ATOM 84 C LIG 1 -5.688 6.622 -0.043 0.00 0.00 +0.007 A ATOM 85 C LIG 1 -6.693 7.489 0.390 0.00 0.00 +0.045 A ATOM 86 C LIG 1 -6.884 7.689 1.750 0.00 0.00 +0.117 A ATOM 87 C LIG 1 -6.076 7.051 2.684 0.00 0.00 +0.045 A ATOM 88 C LIG 1 -5.081 6.174 2.252 0.00 0.00 +0.007 A BRANCH 86 89 ATOM 89 O LIG 1 -7.854 8.525 2.216 0.00 0.00 -0.507 OA ATOM 90 H LIG 1 -8.401 8.817 1.468 0.00 0.00 +0.292 HD ENDBRANCH 86 89 ENDBRANCH 82 83 ENDBRANCH 60 82 BRANCH 27 91 ATOM 91 C LIG 1 7.018 -3.962 -0.878 0.00 0.00 +0.032 C BRANCH 91 92 ATOM 92 C LIG 1 7.771 -4.472 -2.117 0.00 0.00 +0.003 C BRANCH 92 93 ATOM 93 C LIG 1 9.047 -5.220 -1.705 0.00 0.00 +0.015 C BRANCH 93 94 ATOM 94 C LIG 1 9.808 -5.830 -2.884 0.00 0.00 +0.077 C BRANCH 94 95 ATOM 95 N LIG 1 10.350 -4.832 -3.796 0.00 0.00 -0.330 NA ATOM 96 H LIG 1 10.903 -4.150 -3.279 0.00 0.00 +0.118 HD ATOM 97 H LIG 1 9.593 -4.306 -4.235 0.00 0.00 +0.118 HD ENDBRANCH 94 95 ENDBRANCH 93 94 ENDBRANCH 92 93 ENDBRANCH 91 92 ENDBRANCH 27 91 BRANCH 32 98 ATOM 98 C LIG 1 7.150 -0.009 0.860 0.00 0.00 +0.152 C BRANCH 98 99 ATOM 99 C LIG 1 7.439 -1.204 1.714 0.00 0.00 +0.307 C ATOM 100 O LIG 1 8.548 -1.647 1.970 0.00 0.00 -0.251 OA BRANCH 99 101 ATOM 101 O LIG 1 6.346 -1.765 2.261 0.00 0.00 -0.481 OA ATOM 102 H LIG 1 6.705 -2.463 2.853 0.00 0.00 +0.295 HD ENDBRANCH 99 101 ENDBRANCH 98 99 ENDBRANCH 32 98 BRANCH 16 103 ATOM 103 C LIG 1 -0.155 -4.528 1.254 0.00 0.00 +0.033 C BRANCH 103 104 ATOM 104 C LIG 1 -0.865 -5.741 1.881 0.00 0.00 +0.023 C BRANCH 104 105 ATOM 105 C LIG 1 -0.894 -5.708 3.409 0.00 0.00 +0.115 C BRANCH 105 106 ATOM 106 N LIG 1 0.431 -5.607 3.998 0.00 0.00 -0.356 N ATOM 107 H LIG 1 0.702 -4.660 4.223 0.00 0.00 +0.162 HD BRANCH 106 108 ATOM 108 C LIG 1 1.427 -6.513 3.937 0.00 0.00 +0.188 C ATOM 109 N LIG 1 2.644 -6.250 4.263 0.00 0.00 -0.269 NA ATOM 110 H LIG 1 2.699 -5.284 4.586 0.00 0.00 +0.190 HD BRANCH 108 111 ATOM 111 N LIG 1 1.118 -7.748 3.507 0.00 0.00 -0.370 N ATOM 112 H LIG 1 0.266 -8.117 3.912 0.00 0.00 +0.159 HD ATOM 113 H LIG 1 1.897 -8.377 3.673 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 -3.063 -2.393 0.686 0.00 0.00 +0.067 C BRANCH 114 115 ATOM 115 C LIG 1 -4.081 -3.362 1.294 0.00 0.00 -0.037 A ATOM 116 C LIG 1 -4.200 -3.471 2.717 0.00 0.00 -0.015 A ATOM 117 C LIG 1 -5.096 -4.427 3.268 0.00 0.00 -0.018 A ATOM 118 C LIG 1 -5.206 -4.582 4.659 0.00 0.00 +0.008 A ATOM 119 C LIG 1 -4.461 -3.792 5.529 0.00 0.00 +0.001 A ATOM 120 C LIG 1 -3.600 -2.832 5.017 0.00 0.00 +0.001 A ATOM 121 C LIG 1 -5.883 -5.217 2.424 0.00 0.00 +0.008 A ATOM 122 C LIG 1 -5.809 -5.070 1.045 0.00 0.00 +0.001 A ATOM 123 C LIG 1 -3.474 -2.674 3.634 0.00 0.00 +0.009 A ATOM 124 C LIG 1 -4.926 -4.146 0.490 0.00 0.00 +0.004 A ENDBRANCH 114 115 ENDBRANCH 11 114 BRANCH 6 125 ATOM 125 C LIG 1 -6.267 -1.384 -2.881 0.00 0.00 +0.033 C BRANCH 125 126 ATOM 126 C LIG 1 -7.731 -1.034 -3.157 0.00 0.00 +0.023 C BRANCH 126 127 ATOM 127 C LIG 1 -8.540 -2.241 -3.633 0.00 0.00 +0.115 C BRANCH 127 128 ATOM 128 N LIG 1 -9.929 -1.869 -3.849 0.00 0.00 -0.356 N ATOM 129 H LIG 1 -10.053 -1.284 -4.672 0.00 0.00 +0.162 HD BRANCH 128 130 ATOM 130 C LIG 1 -10.789 -1.524 -2.867 0.00 0.00 +0.188 C ATOM 131 N LIG 1 -10.680 -1.703 -1.604 0.00 0.00 -0.269 NA ATOM 132 H LIG 1 -9.812 -2.202 -1.407 0.00 0.00 +0.190 HD BRANCH 130 133 ATOM 133 N LIG 1 -11.886 -0.917 -3.357 0.00 0.00 -0.370 N ATOM 134 H LIG 1 -12.320 -1.473 -4.083 0.00 0.00 +0.159 HD ATOM 135 H LIG 1 -12.548 -0.783 -2.598 0.00 0.00 +0.159 HD ENDBRANCH 130 133 ENDBRANCH 128 130 ENDBRANCH 127 128 ENDBRANCH 126 127 ENDBRANCH 125 126 ENDBRANCH 6 125 BRANCH 1 136 ATOM 136 C LIG 1 -8.118 3.253 -1.493 0.00 0.00 +0.034 C BRANCH 136 138 ATOM 137 C LIG 1 -10.613 3.058 -1.792 0.00 0.00 +0.007 C ATOM 138 C LIG 1 -9.253 2.463 -2.174 0.00 0.00 -0.015 C ATOM 139 C LIG 1 -9.122 2.468 -3.699 0.00 0.00 +0.007 C ENDBRANCH 136 138 ENDBRANCH 1 136 TORSDOF 34