REMARK Name = BDB061535 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -5.689 1.593 -0.020 0.00 0.00 +0.159 C ATOM 2 C LIG 1 -5.736 0.284 -0.846 0.00 0.00 +0.234 C ATOM 3 O LIG 1 -6.115 0.282 -2.014 0.00 0.00 -0.274 OA ATOM 4 N LIG 1 -5.331 -0.839 -0.149 0.00 0.00 -0.302 N ATOM 5 H LIG 1 -4.893 -0.653 0.745 0.00 0.00 +0.150 HD ATOM 6 C LIG 1 -4.815 -2.054 -0.796 0.00 0.00 +0.159 C ATOM 7 C LIG 1 -3.315 -1.769 -1.028 0.00 0.00 +0.234 C ATOM 8 O LIG 1 -2.933 -0.849 -1.755 0.00 0.00 -0.274 OA ATOM 9 N LIG 1 -2.368 -2.446 -0.313 0.00 0.00 -0.302 N ATOM 10 H LIG 1 -1.495 -1.921 -0.332 0.00 0.00 +0.150 HD ATOM 11 C LIG 1 -2.534 -3.420 0.766 0.00 0.00 +0.159 C ATOM 12 C LIG 1 -1.366 -3.465 1.775 0.00 0.00 +0.234 C ATOM 13 O LIG 1 -1.632 -3.628 2.977 0.00 0.00 -0.274 OA ATOM 14 N LIG 1 -0.046 -3.471 1.480 0.00 0.00 -0.302 N ATOM 15 H LIG 1 0.469 -3.489 2.355 0.00 0.00 +0.150 HD ATOM 16 C LIG 1 0.792 -3.151 0.318 0.00 0.00 +0.159 C ATOM 17 C LIG 1 0.808 -1.633 0.057 0.00 0.00 +0.234 C ATOM 18 O LIG 1 -0.162 -0.924 0.340 0.00 0.00 -0.274 OA ATOM 19 N LIG 1 1.869 -1.056 -0.573 0.00 0.00 -0.303 N ATOM 20 H LIG 1 1.782 -0.043 -0.575 0.00 0.00 +0.149 HD ATOM 21 C LIG 1 3.248 -1.559 -0.660 0.00 0.00 +0.156 C ATOM 22 C LIG 1 3.904 -0.966 -1.905 0.00 0.00 +0.038 C ATOM 23 C LIG 1 4.001 -1.060 0.593 0.00 0.00 +0.234 C ATOM 24 O LIG 1 3.770 0.057 1.069 0.00 0.00 -0.274 OA ATOM 25 N LIG 1 5.018 -1.772 1.147 0.00 0.00 -0.300 N ATOM 26 H LIG 1 5.244 -1.391 2.058 0.00 0.00 +0.150 HD ATOM 27 C LIG 1 5.429 -3.182 0.991 0.00 0.00 +0.187 C ATOM 28 C LIG 1 5.856 -3.518 -0.449 0.00 0.00 +0.236 C ATOM 29 O LIG 1 5.298 -4.400 -1.105 0.00 0.00 -0.274 OA ATOM 30 N LIG 1 6.872 -2.823 -1.033 0.00 0.00 -0.302 N ATOM 31 H LIG 1 7.120 -3.165 -1.960 0.00 0.00 +0.150 HD ATOM 32 C LIG 1 7.727 -1.765 -0.489 0.00 0.00 +0.168 C ATOM 33 C LIG 1 8.241 -0.945 -1.684 0.00 0.00 +0.234 C ATOM 34 O LIG 1 8.891 -1.483 -2.584 0.00 0.00 -0.274 OA ATOM 35 N LIG 1 7.907 0.369 -1.800 0.00 0.00 -0.302 N ATOM 36 H LIG 1 8.272 0.814 -2.642 0.00 0.00 +0.150 HD ATOM 37 C LIG 1 7.203 1.267 -0.874 0.00 0.00 +0.159 C ATOM 38 C LIG 1 6.720 2.478 -1.709 0.00 0.00 +0.234 C ATOM 39 O LIG 1 7.216 2.717 -2.816 0.00 0.00 -0.274 OA ATOM 40 N LIG 1 5.736 3.303 -1.265 0.00 0.00 -0.305 N ATOM 41 H LIG 1 5.582 4.079 -1.898 0.00 0.00 +0.149 HD ATOM 42 C LIG 1 5.141 3.421 0.060 0.00 0.00 +0.200 C ATOM 43 C LIG 1 5.853 4.538 0.834 0.00 0.00 +0.231 C ATOM 44 O LIG 1 7.083 4.585 0.920 0.00 0.00 -0.274 OA ATOM 45 N LIG 1 5.128 5.512 1.436 0.00 0.00 -0.305 N ATOM 46 H LIG 1 5.685 6.211 1.929 0.00 0.00 +0.149 HD ATOM 47 C LIG 1 3.703 5.801 1.338 0.00 0.00 +0.200 C ATOM 48 C LIG 1 3.448 7.158 2.001 0.00 0.00 +0.231 C ATOM 49 O LIG 1 4.303 7.693 2.713 0.00 0.00 -0.274 OA ATOM 50 N LIG 1 2.264 7.793 1.816 0.00 0.00 -0.302 N ATOM 51 H LIG 1 2.212 8.705 2.269 0.00 0.00 +0.150 HD ATOM 52 C LIG 1 1.096 7.410 1.016 0.00 0.00 +0.168 C ATOM 53 C LIG 1 0.097 6.569 1.828 0.00 0.00 +0.101 C ATOM 54 S LIG 1 0.246 4.783 1.432 0.00 0.00 -0.149 S ATOM 55 C LIG 1 -1.466 4.434 0.919 0.00 0.00 +0.164 C ATOM 56 C LIG 1 -1.933 5.261 -0.273 0.00 0.00 +0.223 C ATOM 57 O LIG 1 -1.200 6.020 -0.910 0.00 0.00 -0.275 OA ATOM 58 N LIG 1 -3.248 5.170 -0.622 0.00 0.00 -0.303 N ATOM 59 H LIG 1 -3.531 5.718 -1.433 0.00 0.00 +0.149 HD ATOM 60 C LIG 1 -4.317 4.385 0.002 0.00 0.00 +0.163 C ATOM 61 C LIG 1 -5.250 3.861 -1.104 0.00 0.00 +0.234 C ATOM 62 O LIG 1 -5.394 4.475 -2.165 0.00 0.00 -0.274 OA ATOM 63 N LIG 1 -5.992 2.730 -0.895 0.00 0.00 -0.302 N ATOM 64 H LIG 1 -6.488 2.467 -1.747 0.00 0.00 +0.150 HD ENDROOT BRANCH 52 65 ATOM 65 C LIG 1 0.405 8.714 0.583 0.00 0.00 +0.232 C ATOM 66 O LIG 1 0.545 9.779 1.178 0.00 0.00 -0.274 OA ATOM 67 N LIG 1 -0.423 8.617 -0.495 0.00 0.00 -0.328 N ATOM 68 H LIG 1 -0.663 7.723 -0.927 0.00 0.00 +0.145 HD ATOM 69 H LIG 1 -0.927 9.441 -0.801 0.00 0.00 +0.145 HD ENDBRANCH 52 65 BRANCH 27 70 ATOM 70 C LIG 1 4.410 -4.205 1.548 0.00 0.00 +0.141 C ATOM 71 C LIG 1 5.079 -5.521 1.939 0.00 0.00 +0.040 C BRANCH 70 72 ATOM 72 O LIG 1 3.761 -3.665 2.707 0.00 0.00 -0.390 OA ATOM 73 H LIG 1 3.300 -4.393 3.162 0.00 0.00 +0.210 HD ENDBRANCH 70 72 ENDBRANCH 27 70 BRANCH 37 74 ATOM 74 C LIG 1 8.088 1.650 0.323 0.00 0.00 +0.041 C BRANCH 74 75 ATOM 75 C LIG 1 9.279 2.551 -0.022 0.00 0.00 +0.098 C BRANCH 75 76 ATOM 76 C LIG 1 10.432 1.790 -0.636 0.00 0.00 +0.211 C ATOM 77 O LIG 1 10.694 0.622 -0.377 0.00 0.00 -0.276 OA ATOM 78 N LIG 1 11.206 2.518 -1.486 0.00 0.00 -0.329 N ATOM 79 H LIG 1 11.097 3.516 -1.605 0.00 0.00 +0.145 HD ATOM 80 H LIG 1 12.028 2.075 -1.875 0.00 0.00 +0.145 HD ENDBRANCH 75 76 ENDBRANCH 74 75 ENDBRANCH 37 74 BRANCH 60 81 ATOM 81 C LIG 1 -5.085 5.171 1.079 0.00 0.00 +0.067 C BRANCH 81 82 ATOM 82 C LIG 1 -5.578 6.543 0.676 0.00 0.00 -0.045 A ATOM 83 C LIG 1 -6.805 6.698 0.015 0.00 0.00 +0.007 A ATOM 84 C LIG 1 -7.272 7.970 -0.325 0.00 0.00 +0.045 A ATOM 85 C LIG 1 -6.516 9.090 -0.004 0.00 0.00 +0.117 A ATOM 86 C LIG 1 -5.292 8.961 0.640 0.00 0.00 +0.045 A ATOM 87 C LIG 1 -4.823 7.688 0.980 0.00 0.00 +0.007 A BRANCH 85 88 ATOM 88 O LIG 1 -7.019 10.312 -0.332 0.00 0.00 -0.507 OA ATOM 89 H LIG 1 -6.407 10.998 -0.018 0.00 0.00 +0.292 HD ENDBRANCH 85 88 ENDBRANCH 81 82 ENDBRANCH 60 81 BRANCH 32 90 ATOM 90 C LIG 1 8.876 -2.265 0.382 0.00 0.00 +0.127 C BRANCH 90 91 ATOM 91 C LIG 1 9.518 -3.544 -0.090 0.00 0.00 +0.213 C ATOM 92 O LIG 1 9.404 -4.600 0.529 0.00 0.00 -0.276 OA ATOM 93 N LIG 1 10.267 -3.459 -1.217 0.00 0.00 -0.329 N ATOM 94 H LIG 1 10.223 -2.655 -1.838 0.00 0.00 +0.145 HD ATOM 95 H LIG 1 10.678 -4.307 -1.585 0.00 0.00 +0.145 HD ENDBRANCH 90 91 ENDBRANCH 32 90 BRANCH 16 96 ATOM 96 C LIG 1 0.573 -3.974 -0.954 0.00 0.00 +0.032 C BRANCH 96 97 ATOM 97 C LIG 1 1.234 -5.364 -0.956 0.00 0.00 +0.003 C BRANCH 97 98 ATOM 98 C LIG 1 0.918 -6.239 0.257 0.00 0.00 +0.015 C BRANCH 98 99 ATOM 99 C LIG 1 1.569 -7.618 0.138 0.00 0.00 +0.077 C BRANCH 99 100 ATOM 100 N LIG 1 1.258 -8.411 1.322 0.00 0.00 -0.330 NA ATOM 101 H LIG 1 1.682 -9.334 1.228 0.00 0.00 +0.118 HD ATOM 102 H LIG 1 0.251 -8.570 1.376 0.00 0.00 +0.118 HD ENDBRANCH 99 100 ENDBRANCH 98 99 ENDBRANCH 97 98 ENDBRANCH 96 97 ENDBRANCH 16 96 BRANCH 11 103 ATOM 103 C LIG 1 -2.867 -4.821 0.211 0.00 0.00 +0.034 C BRANCH 103 104 ATOM 104 C LIG 1 -3.208 -5.899 1.263 0.00 0.00 -0.015 C ATOM 105 C LIG 1 -4.435 -5.540 2.103 0.00 0.00 +0.007 C ATOM 106 C LIG 1 -3.437 -7.248 0.572 0.00 0.00 +0.007 C ENDBRANCH 103 104 ENDBRANCH 11 103 BRANCH 6 107 ATOM 107 C LIG 1 -5.495 -2.543 -2.079 0.00 0.00 +0.033 C BRANCH 107 108 ATOM 108 C LIG 1 -7.005 -2.794 -1.966 0.00 0.00 +0.023 C BRANCH 108 109 ATOM 109 C LIG 1 -7.431 -3.763 -0.863 0.00 0.00 +0.115 C BRANCH 109 110 ATOM 110 N LIG 1 -6.882 -5.094 -1.069 0.00 0.00 -0.356 N ATOM 111 H LIG 1 -5.895 -5.172 -0.865 0.00 0.00 +0.162 HD BRANCH 110 112 ATOM 112 C LIG 1 -7.323 -5.984 -1.984 0.00 0.00 +0.188 C ATOM 113 N LIG 1 -6.597 -6.915 -2.492 0.00 0.00 -0.269 NA ATOM 114 H LIG 1 -5.652 -6.866 -2.113 0.00 0.00 +0.190 HD BRANCH 112 115 ATOM 115 N LIG 1 -8.611 -5.891 -2.353 0.00 0.00 -0.370 N ATOM 116 H LIG 1 -9.237 -5.830 -1.562 0.00 0.00 +0.159 HD ATOM 117 H LIG 1 -8.850 -6.696 -2.925 0.00 0.00 +0.159 HD ENDBRANCH 112 115 ENDBRANCH 110 112 ENDBRANCH 109 110 ENDBRANCH 108 109 ENDBRANCH 107 108 ENDBRANCH 6 107 BRANCH 1 118 ATOM 118 C LIG 1 -6.580 1.543 1.231 0.00 0.00 +0.034 C BRANCH 118 120 ATOM 119 C LIG 1 -8.844 2.193 0.218 0.00 0.00 +0.007 C ATOM 120 C LIG 1 -8.061 1.157 1.022 0.00 0.00 -0.015 C ATOM 121 C LIG 1 -8.728 0.965 2.389 0.00 0.00 +0.007 C ENDBRANCH 118 120 ENDBRANCH 1 118 TORSDOF 26