REMARK Name = BDB061515 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -4.672 1.554 -2.506 0.00 0.00 +0.159 C ATOM 2 C LIG 1 -4.596 0.733 -3.817 0.00 0.00 +0.234 C ATOM 3 O LIG 1 -4.583 1.293 -4.917 0.00 0.00 -0.274 OA ATOM 4 N LIG 1 -4.592 -0.625 -3.798 0.00 0.00 -0.302 N ATOM 5 H LIG 1 -4.348 -0.986 -4.718 0.00 0.00 +0.150 HD ATOM 6 C LIG 1 -4.341 -1.553 -2.684 0.00 0.00 +0.159 C ATOM 7 C LIG 1 -2.817 -1.721 -2.509 0.00 0.00 +0.234 C ATOM 8 O LIG 1 -2.067 -1.618 -3.487 0.00 0.00 -0.274 OA ATOM 9 N LIG 1 -2.250 -1.991 -1.300 0.00 0.00 -0.302 N ATOM 10 H LIG 1 -1.249 -2.168 -1.419 0.00 0.00 +0.150 HD ATOM 11 C LIG 1 -2.780 -2.312 0.039 0.00 0.00 +0.163 C ATOM 12 C LIG 1 -3.326 -3.761 0.049 0.00 0.00 +0.234 C ATOM 13 O LIG 1 -4.528 -4.008 -0.002 0.00 0.00 -0.274 OA ATOM 14 N LIG 1 -2.436 -4.800 0.042 0.00 0.00 -0.302 N ATOM 15 H LIG 1 -2.860 -5.726 -0.041 0.00 0.00 +0.150 HD ATOM 16 C LIG 1 -1.069 -4.765 0.559 0.00 0.00 +0.159 C ATOM 17 C LIG 1 -0.230 -5.920 -0.023 0.00 0.00 +0.237 C ATOM 18 O LIG 1 -0.773 -6.976 -0.357 0.00 0.00 -0.274 OA ATOM 19 N LIG 1 1.139 -5.765 -0.058 0.00 0.00 -0.288 N ATOM 20 C LIG 1 1.940 -4.556 0.159 0.00 0.00 +0.162 C ATOM 21 C LIG 1 3.258 -5.103 0.693 0.00 0.00 +0.033 C ATOM 22 C LIG 1 3.272 -6.601 0.366 0.00 0.00 +0.021 C ATOM 23 C LIG 1 1.877 -3.661 -1.115 0.00 0.00 +0.234 C ATOM 24 O LIG 1 0.852 -2.978 -1.302 0.00 0.00 -0.274 OA ATOM 25 N LIG 1 2.751 -3.703 -2.149 0.00 0.00 -0.302 N ATOM 26 H LIG 1 2.384 -3.155 -2.927 0.00 0.00 +0.150 HD ATOM 27 C LIG 1 4.223 -3.800 -2.206 0.00 0.00 +0.159 C ATOM 28 C LIG 1 4.668 -2.638 -3.113 0.00 0.00 +0.234 C ATOM 29 O LIG 1 4.168 -2.460 -4.224 0.00 0.00 -0.274 OA ATOM 30 N LIG 1 5.675 -1.811 -2.695 0.00 0.00 -0.302 N ATOM 31 H LIG 1 5.869 -1.160 -3.459 0.00 0.00 +0.150 HD ATOM 32 C LIG 1 5.671 -1.087 -1.404 0.00 0.00 +0.169 C ATOM 33 C LIG 1 5.632 0.422 -1.754 0.00 0.00 +0.234 C ATOM 34 O LIG 1 5.790 0.787 -2.925 0.00 0.00 -0.274 OA ATOM 35 N LIG 1 5.447 1.380 -0.797 0.00 0.00 -0.302 N ATOM 36 H LIG 1 5.271 2.283 -1.248 0.00 0.00 +0.150 HD ATOM 37 C LIG 1 4.876 1.237 0.541 0.00 0.00 +0.159 C ATOM 38 C LIG 1 3.336 1.318 0.448 0.00 0.00 +0.234 C ATOM 39 O LIG 1 2.679 0.269 0.502 0.00 0.00 -0.274 OA ATOM 40 N LIG 1 2.652 2.471 0.234 0.00 0.00 -0.305 N ATOM 41 H LIG 1 1.665 2.283 0.117 0.00 0.00 +0.149 HD ATOM 42 C LIG 1 3.008 3.879 0.407 0.00 0.00 +0.200 C ATOM 43 C LIG 1 3.855 4.492 -0.714 0.00 0.00 +0.231 C ATOM 44 O LIG 1 4.499 3.794 -1.493 0.00 0.00 -0.274 OA ATOM 45 N LIG 1 3.937 5.848 -0.806 0.00 0.00 -0.305 N ATOM 46 H LIG 1 4.595 6.175 -1.508 0.00 0.00 +0.149 HD ATOM 47 C LIG 1 3.521 6.835 0.176 0.00 0.00 +0.200 C ATOM 48 C LIG 1 3.506 8.216 -0.481 0.00 0.00 +0.231 C ATOM 49 O LIG 1 4.376 8.539 -1.292 0.00 0.00 -0.274 OA ATOM 50 N LIG 1 2.537 9.127 -0.172 0.00 0.00 -0.302 N ATOM 51 H LIG 1 2.672 9.991 -0.687 0.00 0.00 +0.150 HD ATOM 52 C LIG 1 1.176 8.889 0.345 0.00 0.00 +0.168 C ATOM 53 C LIG 1 0.364 8.005 -0.622 0.00 0.00 +0.101 C ATOM 54 S LIG 1 -1.447 8.191 -0.412 0.00 0.00 -0.149 S ATOM 55 C LIG 1 -2.012 6.567 -1.042 0.00 0.00 +0.164 C ATOM 56 C LIG 1 -1.674 5.432 -0.077 0.00 0.00 +0.223 C ATOM 57 O LIG 1 -0.788 5.515 0.786 0.00 0.00 -0.275 OA ATOM 58 N LIG 1 -2.301 4.222 -0.166 0.00 0.00 -0.303 N ATOM 59 H LIG 1 -1.976 3.633 0.592 0.00 0.00 +0.149 HD ATOM 60 C LIG 1 -3.657 3.873 -0.640 0.00 0.00 +0.163 C ATOM 61 C LIG 1 -3.830 3.971 -2.167 0.00 0.00 +0.234 C ATOM 62 O LIG 1 -3.553 4.997 -2.789 0.00 0.00 -0.274 OA ATOM 63 C LIG 1 2.004 -6.861 -0.429 0.00 0.00 +0.109 C ATOM 64 N LIG 1 -4.347 2.931 -2.873 0.00 0.00 -0.302 N ATOM 65 H LIG 1 -4.383 3.119 -3.876 0.00 0.00 +0.150 HD ENDROOT BRANCH 52 66 ATOM 66 C LIG 1 1.227 8.371 1.811 0.00 0.00 +0.232 C ATOM 67 O LIG 1 2.261 8.346 2.481 0.00 0.00 -0.274 OA ATOM 68 N LIG 1 0.064 7.955 2.391 0.00 0.00 -0.328 N ATOM 69 H LIG 1 -0.585 7.441 1.800 0.00 0.00 +0.145 HD ATOM 70 H LIG 1 0.194 7.552 3.312 0.00 0.00 +0.145 HD ENDBRANCH 52 66 BRANCH 37 71 ATOM 71 C LIG 1 5.515 2.213 1.533 0.00 0.00 +0.033 C BRANCH 71 72 ATOM 72 C LIG 1 6.883 1.727 2.029 0.00 0.00 +0.023 C BRANCH 72 73 ATOM 73 C LIG 1 7.547 2.717 2.993 0.00 0.00 +0.115 C BRANCH 73 74 ATOM 74 N LIG 1 8.135 3.827 2.257 0.00 0.00 -0.356 N ATOM 75 H LIG 1 7.496 4.197 1.556 0.00 0.00 +0.162 HD BRANCH 74 76 ATOM 76 C LIG 1 8.649 4.901 2.895 0.00 0.00 +0.188 C ATOM 77 N LIG 1 8.217 6.079 2.635 0.00 0.00 -0.269 NA ATOM 78 H LIG 1 8.779 6.731 3.195 0.00 0.00 +0.190 HD BRANCH 76 79 ATOM 79 N LIG 1 9.634 4.650 3.777 0.00 0.00 -0.370 N ATOM 80 H LIG 1 9.251 4.407 4.685 0.00 0.00 +0.159 HD ATOM 81 H LIG 1 10.151 3.828 3.475 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 -4.783 4.644 0.081 0.00 0.00 +0.067 C BRANCH 82 83 ATOM 83 C LIG 1 -4.769 4.418 1.578 0.00 0.00 -0.045 A ATOM 84 C LIG 1 -5.313 3.248 2.132 0.00 0.00 +0.007 A ATOM 85 C LIG 1 -5.244 3.014 3.513 0.00 0.00 +0.045 A ATOM 86 C LIG 1 -4.648 3.957 4.338 0.00 0.00 +0.117 A ATOM 87 C LIG 1 -4.111 5.128 3.811 0.00 0.00 +0.045 A ATOM 88 C LIG 1 -4.178 5.358 2.439 0.00 0.00 +0.007 A BRANCH 86 89 ATOM 89 O LIG 1 -4.607 3.695 5.674 0.00 0.00 -0.507 OA ATOM 90 H LIG 1 -4.196 4.454 6.120 0.00 0.00 +0.292 HD ENDBRANCH 86 89 ENDBRANCH 82 83 ENDBRANCH 60 82 BRANCH 32 91 ATOM 91 C LIG 1 6.869 -1.455 -0.533 0.00 0.00 +0.152 C BRANCH 91 92 ATOM 92 C LIG 1 8.189 -1.273 -1.222 0.00 0.00 +0.307 C ATOM 93 O LIG 1 8.939 -2.169 -1.583 0.00 0.00 -0.251 OA BRANCH 92 94 ATOM 94 O LIG 1 8.537 0.014 -1.378 0.00 0.00 -0.481 OA ATOM 95 H LIG 1 9.407 -0.021 -1.838 0.00 0.00 +0.295 HD ENDBRANCH 92 94 ENDBRANCH 91 92 ENDBRANCH 32 91 BRANCH 27 96 ATOM 96 C LIG 1 4.631 -5.128 -2.852 0.00 0.00 +0.032 C BRANCH 96 97 ATOM 97 C LIG 1 6.132 -5.351 -3.056 0.00 0.00 +0.003 C BRANCH 97 98 ATOM 98 C LIG 1 6.915 -5.480 -1.747 0.00 0.00 +0.015 C BRANCH 98 99 ATOM 99 C LIG 1 8.375 -5.892 -1.967 0.00 0.00 +0.077 C BRANCH 99 100 ATOM 100 N LIG 1 9.100 -4.928 -2.779 0.00 0.00 -0.330 NA ATOM 101 H LIG 1 10.080 -5.192 -2.843 0.00 0.00 +0.118 HD ATOM 102 H LIG 1 9.083 -3.997 -2.349 0.00 0.00 +0.118 HD ENDBRANCH 99 100 ENDBRANCH 98 99 ENDBRANCH 97 98 ENDBRANCH 96 97 ENDBRANCH 27 96 BRANCH 16 103 ATOM 103 C LIG 1 -1.064 -4.800 2.100 0.00 0.00 +0.033 C BRANCH 103 104 ATOM 104 C LIG 1 -1.740 -6.041 2.704 0.00 0.00 +0.017 C BRANCH 104 105 ATOM 105 C LIG 1 -1.753 -5.966 4.229 0.00 0.00 +0.078 C BRANCH 105 106 ATOM 106 N LIG 1 -2.390 -7.134 4.819 0.00 0.00 -0.330 NA ATOM 107 H LIG 1 -3.362 -7.208 4.508 0.00 0.00 +0.118 HD ATOM 108 H LIG 1 -1.933 -7.988 4.488 0.00 0.00 +0.118 HD ENDBRANCH 105 106 ENDBRANCH 104 105 ENDBRANCH 103 104 ENDBRANCH 16 103 BRANCH 11 109 ATOM 109 C LIG 1 -3.782 -1.302 0.629 0.00 0.00 +0.067 C BRANCH 109 110 ATOM 110 C LIG 1 -3.873 -1.425 2.138 0.00 0.00 -0.045 A ATOM 111 C LIG 1 -3.012 -0.699 2.970 0.00 0.00 +0.004 A ATOM 112 C LIG 1 -3.056 -0.874 4.356 0.00 0.00 +0.000 A ATOM 113 C LIG 1 -3.950 -1.787 4.921 0.00 0.00 +0.000 A ATOM 114 C LIG 1 -4.814 -2.506 4.105 0.00 0.00 +0.000 A ATOM 115 C LIG 1 -4.789 -2.319 2.723 0.00 0.00 +0.004 A ENDBRANCH 109 110 ENDBRANCH 11 109 BRANCH 6 116 ATOM 116 C LIG 1 -5.000 -2.905 -3.004 0.00 0.00 +0.033 C BRANCH 116 117 ATOM 117 C LIG 1 -6.542 -2.881 -3.015 0.00 0.00 +0.023 C BRANCH 117 118 ATOM 118 C LIG 1 -7.200 -2.576 -1.670 0.00 0.00 +0.115 C BRANCH 118 119 ATOM 119 N LIG 1 -7.166 -3.706 -0.776 0.00 0.00 -0.356 N ATOM 120 H LIG 1 -6.227 -4.037 -0.517 0.00 0.00 +0.162 HD BRANCH 119 121 ATOM 121 C LIG 1 -8.156 -4.589 -0.558 0.00 0.00 +0.188 C ATOM 122 N LIG 1 -9.309 -4.652 -1.121 0.00 0.00 -0.269 NA ATOM 123 H LIG 1 -9.382 -3.953 -1.858 0.00 0.00 +0.190 HD BRANCH 121 124 ATOM 124 N LIG 1 -7.870 -5.464 0.422 0.00 0.00 -0.370 N ATOM 125 H LIG 1 -8.715 -5.956 0.693 0.00 0.00 +0.159 HD ATOM 126 H LIG 1 -7.412 -5.052 1.225 0.00 0.00 +0.159 HD ENDBRANCH 121 124 ENDBRANCH 119 121 ENDBRANCH 118 119 ENDBRANCH 117 118 ENDBRANCH 116 117 ENDBRANCH 6 116 BRANCH 1 127 ATOM 127 C LIG 1 -6.038 1.447 -1.807 0.00 0.00 +0.034 C BRANCH 127 129 ATOM 128 C LIG 1 -7.445 3.037 -3.256 0.00 0.00 +0.007 C ATOM 129 C LIG 1 -7.300 1.626 -2.688 0.00 0.00 -0.015 C ATOM 130 C LIG 1 -8.546 1.290 -1.855 0.00 0.00 +0.007 C ENDBRANCH 127 129 ENDBRANCH 1 127 TORSDOF 32