REMARK Name = BDB062966 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.440 2.005 -1.861 0.00 0.00 +0.169 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 -2.162 0.376 -1.194 0.00 0.00 +0.234 C ATOM 3 N LIG 1 -1.836 1.666 -1.569 0.00 0.00 -0.302 N ATOM 4 H LIG 1 -2.355 2.424 -1.144 0.00 0.00 +0.150 HD ATOM 5 O LIG 1 -1.341 -0.541 -1.310 0.00 0.00 -0.274 OA BRANCH 2 21 ATOM 6 C LIG 1 -9.750 0.523 -0.053 0.00 0.00 +0.159 C ATOM 7 C LIG 1 -9.286 1.217 1.240 0.00 0.00 +0.234 C ATOM 8 O LIG 1 -9.598 2.398 1.445 0.00 0.00 -0.274 OA ATOM 9 N LIG 1 -8.548 0.615 2.199 0.00 0.00 -0.302 N ATOM 10 H LIG 1 -8.370 1.274 2.952 0.00 0.00 +0.150 HD ATOM 11 C LIG 1 -7.971 -0.707 2.458 0.00 0.00 +0.159 C ATOM 12 C LIG 1 -6.420 -0.703 2.312 0.00 0.00 +0.234 C ATOM 13 O LIG 1 -5.707 -0.004 3.035 0.00 0.00 -0.274 OA ATOM 14 N LIG 1 -5.891 -1.498 1.315 0.00 0.00 -0.302 N ATOM 15 H LIG 1 -6.076 -1.158 0.377 0.00 0.00 +0.150 HD ATOM 16 C LIG 1 -4.599 -2.162 1.538 0.00 0.00 +0.163 C ATOM 17 C LIG 1 -3.329 -1.287 1.646 0.00 0.00 +0.234 C ATOM 18 O LIG 1 -2.375 -1.669 2.336 0.00 0.00 -0.274 OA ATOM 19 N LIG 1 -3.172 -0.126 0.941 0.00 0.00 -0.302 N ATOM 20 H LIG 1 -2.313 0.313 1.253 0.00 0.00 +0.150 HD ATOM 21 C LIG 1 -3.518 0.146 -0.452 0.00 0.00 +0.159 C ATOM 22 C LIG 1 -4.519 1.295 -0.515 0.00 0.00 +0.032 C ATOM 23 C LIG 1 -5.147 1.492 -1.902 0.00 0.00 +0.002 C ATOM 24 C LIG 1 -6.425 0.673 -2.088 0.00 0.00 +0.000 C ATOM 25 C LIG 1 -7.606 1.237 -1.286 0.00 0.00 +0.002 C ATOM 26 C LIG 1 -8.627 0.136 -1.012 0.00 0.00 +0.032 C BRANCH 6 28 ATOM 27 C LIG 1 -11.574 1.097 -1.675 0.00 0.00 +0.234 C ATOM 28 N LIG 1 -10.667 1.465 -0.715 0.00 0.00 -0.302 N ATOM 29 H LIG 1 -10.850 2.325 -0.201 0.00 0.00 +0.150 HD ATOM 30 O LIG 1 -11.684 -0.068 -2.068 0.00 0.00 -0.274 OA BRANCH 27 33 ATOM 31 C LIG 1 -14.254 2.623 -0.562 0.00 0.00 +0.237 C ATOM 32 N LIG 1 -13.097 2.992 -1.235 0.00 0.00 -0.288 N ATOM 33 C LIG 1 -12.412 2.241 -2.283 0.00 0.00 +0.162 C ATOM 34 C LIG 1 -11.545 3.279 -3.002 0.00 0.00 +0.033 C ATOM 35 C LIG 1 -11.356 4.402 -1.987 0.00 0.00 +0.021 C ATOM 36 C LIG 1 -12.624 4.360 -1.156 0.00 0.00 +0.109 C ATOM 37 O LIG 1 -14.714 3.370 0.308 0.00 0.00 -0.274 OA BRANCH 31 38 ATOM 38 C LIG 1 -14.868 1.227 -0.867 0.00 0.00 +0.162 C BRANCH 38 41 ATOM 39 C LIG 1 -14.440 -0.998 2.208 0.00 0.00 +0.109 C ATOM 40 C LIG 1 -15.002 0.138 1.390 0.00 0.00 +0.211 C ATOM 41 N LIG 1 -14.461 0.243 0.131 0.00 0.00 -0.304 N ATOM 42 H LIG 1 -13.754 -0.425 -0.147 0.00 0.00 +0.149 HD ATOM 43 O LIG 1 -15.873 0.869 1.850 0.00 0.00 -0.276 OA ENDBRANCH 38 41 BRANCH 38 44 ATOM 44 C LIG 1 -16.396 1.328 -1.117 0.00 0.00 +0.012 C ATOM 45 C LIG 1 -17.009 -0.051 -1.384 0.00 0.00 +0.009 C ATOM 46 C LIG 1 -16.665 2.236 -2.326 0.00 0.00 +0.009 C ENDBRANCH 38 44 ENDBRANCH 31 38 ENDBRANCH 27 33 ENDBRANCH 6 28 BRANCH 16 47 ATOM 47 C LIG 1 -4.340 -3.291 0.526 0.00 0.00 +0.067 C BRANCH 47 48 ATOM 48 C LIG 1 -5.519 -4.220 0.345 0.00 0.00 -0.045 A ATOM 49 C LIG 1 -5.896 -5.115 1.355 0.00 0.00 +0.004 A ATOM 50 C LIG 1 -7.012 -5.940 1.187 0.00 0.00 +0.000 A ATOM 51 C LIG 1 -7.754 -5.874 0.009 0.00 0.00 +0.000 A ATOM 52 C LIG 1 -7.381 -5.001 -1.005 0.00 0.00 +0.000 A ATOM 53 C LIG 1 -6.266 -4.173 -0.839 0.00 0.00 +0.004 A ENDBRANCH 47 48 ENDBRANCH 16 47 BRANCH 11 54 ATOM 54 C LIG 1 -8.682 -1.948 1.912 0.00 0.00 +0.041 C BRANCH 54 55 ATOM 55 C LIG 1 -10.094 -2.129 2.469 0.00 0.00 +0.098 C BRANCH 55 56 ATOM 56 C LIG 1 -10.077 -2.820 3.812 0.00 0.00 +0.211 C ATOM 57 O LIG 1 -10.344 -2.272 4.875 0.00 0.00 -0.276 OA ATOM 58 N LIG 1 -9.756 -4.152 3.768 0.00 0.00 -0.329 N ATOM 59 H LIG 1 -9.167 -4.503 3.027 0.00 0.00 +0.145 HD ATOM 60 H LIG 1 -9.615 -4.595 4.675 0.00 0.00 +0.145 HD ENDBRANCH 55 56 ENDBRANCH 54 55 ENDBRANCH 11 54 ENDBRANCH 2 21 ENDBRANCH 1 3 BRANCH 1 61 ATOM 61 C LIG 1 0.210 2.202 -0.478 0.00 0.00 +0.234 C ATOM 62 N LIG 1 0.995 1.149 -0.058 0.00 0.00 -0.303 N ATOM 63 H LIG 1 0.875 0.268 -0.561 0.00 0.00 +0.149 HD ATOM 64 O LIG 1 -0.062 3.160 0.241 0.00 0.00 -0.274 OA BRANCH 62 65 ATOM 65 C LIG 1 1.466 1.059 1.329 0.00 0.00 +0.156 C ATOM 66 C LIG 1 0.434 0.349 2.202 0.00 0.00 +0.038 C BRANCH 65 67 ATOM 67 C LIG 1 2.828 0.326 1.372 0.00 0.00 +0.234 C ATOM 68 N LIG 1 3.693 0.690 0.344 0.00 0.00 -0.302 N ATOM 69 H LIG 1 3.197 1.108 -0.440 0.00 0.00 +0.150 HD ATOM 70 O LIG 1 3.174 -0.389 2.305 0.00 0.00 -0.274 OA BRANCH 68 71 ATOM 71 C LIG 1 4.860 -0.148 0.034 0.00 0.00 +0.169 C BRANCH 71 72 ATOM 72 C LIG 1 5.857 -0.176 1.222 0.00 0.00 +0.234 C ATOM 73 N LIG 1 6.081 -1.343 1.900 0.00 0.00 -0.302 N ATOM 74 H LIG 1 6.725 -1.192 2.682 0.00 0.00 +0.150 HD ATOM 75 O LIG 1 6.426 0.846 1.621 0.00 0.00 -0.274 OA BRANCH 73 76 ATOM 76 C LIG 1 6.019 -2.733 1.435 0.00 0.00 +0.159 C BRANCH 76 77 ATOM 77 C LIG 1 5.917 -3.609 2.713 0.00 0.00 +0.231 C ATOM 78 O LIG 1 6.072 -3.178 3.858 0.00 0.00 -0.274 OA ATOM 79 N LIG 1 5.669 -4.939 2.541 0.00 0.00 -0.328 N ATOM 80 H LIG 1 5.681 -5.469 3.404 0.00 0.00 +0.145 HD ATOM 81 H LIG 1 5.996 -5.432 1.716 0.00 0.00 +0.145 HD ENDBRANCH 76 77 BRANCH 76 82 ATOM 82 C LIG 1 7.170 -3.164 0.513 0.00 0.00 +0.032 C BRANCH 82 83 ATOM 83 C LIG 1 8.568 -3.167 1.153 0.00 0.00 +0.004 C BRANCH 83 84 ATOM 84 C LIG 1 9.319 -1.828 1.097 0.00 0.00 +0.019 C BRANCH 84 85 ATOM 85 C LIG 1 9.802 -1.452 -0.304 0.00 0.00 +0.103 C BRANCH 85 86 ATOM 86 N LIG 1 10.830 -2.360 -0.775 0.00 0.00 -0.326 N ATOM 87 H LIG 1 10.529 -3.163 -1.322 0.00 0.00 +0.148 HD BRANCH 86 88 ATOM 88 C LIG 1 12.188 -2.243 -0.690 0.00 0.00 +0.135 C ATOM 89 S LIG 1 13.083 -3.433 -1.450 0.00 0.00 -0.019 S BRANCH 88 90 ATOM 90 N LIG 1 12.645 -1.172 0.035 0.00 0.00 -0.297 N ATOM 91 H LIG 1 12.092 -0.955 0.853 0.00 0.00 +0.154 HD BRANCH 90 92 ATOM 92 C LIG 1 13.912 -0.554 -0.028 0.00 0.00 +0.033 A ATOM 93 C LIG 1 14.629 -0.474 -1.220 0.00 0.00 +0.038 A ATOM 94 C LIG 1 15.853 0.168 -1.190 0.00 0.00 +0.068 A ATOM 95 C LIG 1 16.779 0.381 -2.292 0.00 0.00 +0.341 C ATOM 96 O LIG 1 17.861 1.023 -1.785 0.00 0.00 -0.440 OA ATOM 97 C LIG 1 17.733 1.292 -0.353 0.00 0.00 +0.196 C ATOM 98 C LIG 1 17.814 2.794 -0.185 0.00 0.00 +0.047 A ATOM 99 C LIG 1 18.808 3.345 0.628 0.00 0.00 +0.140 A ATOM 100 C LIG 1 18.919 4.728 0.769 0.00 0.00 +0.092 A ATOM 101 C LIG 1 18.045 5.568 0.086 0.00 0.00 +0.120 A ATOM 102 C LIG 1 17.044 5.049 -0.724 0.00 0.00 +0.046 A ATOM 103 O LIG 1 19.727 2.594 1.318 0.00 0.00 -0.455 OA ATOM 104 C LIG 1 19.783 1.239 1.108 0.00 0.00 +0.140 A ATOM 105 C LIG 1 20.836 0.562 1.735 0.00 0.00 +0.092 A ATOM 106 C LIG 1 20.966 -0.812 1.577 0.00 0.00 +0.120 A ATOM 107 C LIG 1 20.065 -1.531 0.802 0.00 0.00 +0.046 A ATOM 108 C LIG 1 19.012 -0.857 0.185 0.00 0.00 +0.015 A ATOM 109 C LIG 1 16.930 3.663 -0.859 0.00 0.00 +0.015 A ATOM 110 C LIG 1 18.859 0.540 0.333 0.00 0.00 +0.047 A ATOM 111 O LIG 1 16.618 0.061 -3.462 0.00 0.00 -0.245 OA ATOM 112 C LIG 1 16.380 0.729 -0.042 0.00 0.00 +0.019 A ATOM 113 C LIG 1 15.658 0.686 1.145 0.00 0.00 +0.011 A ATOM 114 C LIG 1 14.413 0.055 1.144 0.00 0.00 +0.024 A BRANCH 101 115 ATOM 115 O LIG 1 18.218 6.910 0.221 0.00 0.00 -0.507 OA ATOM 116 H LIG 1 17.598 7.367 -0.372 0.00 0.00 +0.292 HD ENDBRANCH 101 115 BRANCH 106 117 ATOM 117 O LIG 1 22.000 -1.435 2.212 0.00 0.00 -0.507 OA ATOM 118 H LIG 1 21.872 -2.395 2.130 0.00 0.00 +0.292 HD ENDBRANCH 106 117 ENDBRANCH 90 92 ENDBRANCH 88 90 ENDBRANCH 86 88 ENDBRANCH 85 86 ENDBRANCH 84 85 ENDBRANCH 83 84 ENDBRANCH 82 83 ENDBRANCH 76 82 ENDBRANCH 73 76 ENDBRANCH 71 72 BRANCH 71 119 ATOM 119 C LIG 1 5.645 0.415 -1.147 0.00 0.00 +0.152 C BRANCH 119 120 ATOM 120 C LIG 1 4.812 0.511 -2.381 0.00 0.00 +0.307 C ATOM 121 O LIG 1 4.246 1.513 -2.792 0.00 0.00 -0.251 OA BRANCH 120 122 ATOM 122 O LIG 1 4.690 -0.657 -3.039 0.00 0.00 -0.481 OA ATOM 123 H LIG 1 4.131 -0.438 -3.818 0.00 0.00 +0.295 HD ENDBRANCH 120 122 ENDBRANCH 119 120 ENDBRANCH 71 119 ENDBRANCH 68 71 ENDBRANCH 65 67 ENDBRANCH 62 65 ENDBRANCH 1 61 BRANCH 1 124 ATOM 124 C LIG 1 -0.314 3.288 -2.670 0.00 0.00 +0.152 C BRANCH 124 125 ATOM 125 C LIG 1 1.141 3.639 -2.851 0.00 0.00 +0.307 C ATOM 126 O LIG 1 1.611 4.750 -2.661 0.00 0.00 -0.251 OA BRANCH 125 127 ATOM 127 O LIG 1 1.881 2.583 -3.238 0.00 0.00 -0.481 OA ATOM 128 H LIG 1 2.842 2.833 -3.211 0.00 0.00 +0.295 HD ENDBRANCH 125 127 ENDBRANCH 124 125 ENDBRANCH 1 124 TORSDOF 35