REMARK Name = BDB061494 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -5.746 1.722 -0.120 0.00 0.00 +0.159 C ATOM 2 C LIG 1 -4.803 0.728 -0.855 0.00 0.00 +0.234 C ATOM 3 O LIG 1 -4.275 0.986 -1.933 0.00 0.00 -0.274 OA ATOM 4 N LIG 1 -4.447 -0.408 -0.160 0.00 0.00 -0.302 N ATOM 5 H LIG 1 -3.463 -0.619 -0.341 0.00 0.00 +0.150 HD ATOM 6 C LIG 1 -5.173 -1.663 -0.437 0.00 0.00 +0.159 C ATOM 7 C LIG 1 -5.123 -2.590 0.803 0.00 0.00 +0.234 C ATOM 8 O LIG 1 -6.124 -3.244 1.124 0.00 0.00 -0.274 OA ATOM 9 N LIG 1 -3.996 -2.689 1.583 0.00 0.00 -0.302 N ATOM 10 H LIG 1 -4.320 -3.042 2.480 0.00 0.00 +0.150 HD ATOM 11 C LIG 1 -2.827 -3.541 1.214 0.00 0.00 +0.163 C ATOM 12 C LIG 1 -1.889 -2.866 0.176 0.00 0.00 +0.234 C ATOM 13 O LIG 1 -2.101 -1.722 -0.244 0.00 0.00 -0.274 OA ATOM 14 N LIG 1 -0.737 -3.453 -0.271 0.00 0.00 -0.302 N ATOM 15 H LIG 1 -0.213 -2.796 -0.831 0.00 0.00 +0.150 HD ATOM 16 C LIG 1 0.043 -4.508 0.386 0.00 0.00 +0.159 C ATOM 17 C LIG 1 0.700 -3.902 1.647 0.00 0.00 +0.237 C ATOM 18 O LIG 1 0.461 -4.426 2.736 0.00 0.00 -0.274 OA ATOM 19 N LIG 1 1.455 -2.753 1.550 0.00 0.00 -0.288 N ATOM 20 C LIG 1 2.445 -2.417 0.516 0.00 0.00 +0.162 C ATOM 21 C LIG 1 2.658 -0.926 0.793 0.00 0.00 +0.033 C ATOM 22 C LIG 1 2.640 -0.843 2.319 0.00 0.00 +0.021 C ATOM 23 C LIG 1 3.724 -3.269 0.783 0.00 0.00 +0.234 C ATOM 24 O LIG 1 3.688 -4.311 1.435 0.00 0.00 -0.274 OA ATOM 25 N LIG 1 4.914 -2.792 0.282 0.00 0.00 -0.302 N ATOM 26 H LIG 1 4.944 -2.074 -0.438 0.00 0.00 +0.150 HD ATOM 27 C LIG 1 6.197 -3.317 0.792 0.00 0.00 +0.159 C ATOM 28 C LIG 1 7.199 -2.138 0.876 0.00 0.00 +0.234 C ATOM 29 O LIG 1 8.421 -2.238 0.843 0.00 0.00 -0.274 OA ATOM 30 N LIG 1 6.572 -0.940 1.195 0.00 0.00 -0.302 N ATOM 31 H LIG 1 5.574 -1.011 1.336 0.00 0.00 +0.150 HD ATOM 32 C LIG 1 7.102 0.383 0.869 0.00 0.00 +0.169 C ATOM 33 C LIG 1 6.802 0.641 -0.621 0.00 0.00 +0.234 C ATOM 34 O LIG 1 6.533 -0.276 -1.403 0.00 0.00 -0.274 OA ATOM 35 N LIG 1 6.866 1.913 -1.114 0.00 0.00 -0.302 N ATOM 36 H LIG 1 6.542 1.926 -2.079 0.00 0.00 +0.150 HD ATOM 37 C LIG 1 6.568 3.137 -0.359 0.00 0.00 +0.159 C ATOM 38 C LIG 1 5.028 3.268 -0.258 0.00 0.00 +0.234 C ATOM 39 O LIG 1 4.263 2.606 -0.962 0.00 0.00 -0.274 OA ATOM 40 N LIG 1 4.476 4.122 0.651 0.00 0.00 -0.305 N ATOM 41 H LIG 1 3.470 4.043 0.717 0.00 0.00 +0.149 HD ATOM 42 C LIG 1 5.153 4.846 1.721 0.00 0.00 +0.200 C ATOM 43 C LIG 1 4.185 5.561 2.663 0.00 0.00 +0.231 C ATOM 44 O LIG 1 4.353 5.528 3.880 0.00 0.00 -0.274 OA ATOM 45 N LIG 1 3.156 6.296 2.151 0.00 0.00 -0.305 N ATOM 46 H LIG 1 2.651 6.808 2.867 0.00 0.00 +0.149 HD ATOM 47 C LIG 1 2.931 6.726 0.778 0.00 0.00 +0.200 C ATOM 48 C LIG 1 2.552 8.210 0.728 0.00 0.00 +0.231 C ATOM 49 O LIG 1 3.108 9.035 1.457 0.00 0.00 -0.274 OA ATOM 50 N LIG 1 1.631 8.643 -0.173 0.00 0.00 -0.302 N ATOM 51 H LIG 1 1.503 9.652 -0.177 0.00 0.00 +0.150 HD ATOM 52 C LIG 1 0.800 7.886 -1.116 0.00 0.00 +0.168 C ATOM 53 C LIG 1 -0.629 7.652 -0.597 0.00 0.00 +0.101 C ATOM 54 S LIG 1 -0.714 6.690 0.966 0.00 0.00 -0.149 S ATOM 55 C LIG 1 -2.314 5.840 0.753 0.00 0.00 +0.164 C ATOM 56 C LIG 1 -3.473 6.725 0.324 0.00 0.00 +0.223 C ATOM 57 O LIG 1 -3.389 7.938 0.141 0.00 0.00 -0.275 OA ATOM 58 N LIG 1 -4.677 6.129 0.099 0.00 0.00 -0.303 N ATOM 59 H LIG 1 -5.368 6.755 -0.302 0.00 0.00 +0.149 HD ATOM 60 C LIG 1 -5.139 4.765 0.377 0.00 0.00 +0.163 C ATOM 61 C LIG 1 -5.734 4.173 -0.919 0.00 0.00 +0.234 C ATOM 62 O LIG 1 -5.955 4.880 -1.908 0.00 0.00 -0.274 OA ATOM 63 C LIG 1 1.709 -1.975 2.753 0.00 0.00 +0.109 C ATOM 64 N LIG 1 -6.054 2.853 -1.004 0.00 0.00 -0.302 N ATOM 65 H LIG 1 -6.319 2.603 -1.952 0.00 0.00 +0.150 HD ENDROOT BRANCH 52 66 ATOM 66 C LIG 1 0.715 8.701 -2.425 0.00 0.00 +0.232 C ATOM 67 O LIG 1 1.105 9.861 -2.532 0.00 0.00 -0.274 OA ATOM 68 N LIG 1 0.172 8.061 -3.504 0.00 0.00 -0.328 N ATOM 69 H LIG 1 0.062 8.610 -4.349 0.00 0.00 +0.145 HD ATOM 70 H LIG 1 -0.312 7.172 -3.459 0.00 0.00 +0.145 HD ENDBRANCH 52 66 BRANCH 37 71 ATOM 71 C LIG 1 7.203 4.352 -1.048 0.00 0.00 +0.033 C BRANCH 71 72 ATOM 72 C LIG 1 8.732 4.355 -0.872 0.00 0.00 +0.023 C BRANCH 72 73 ATOM 73 C LIG 1 9.383 5.649 -1.353 0.00 0.00 +0.115 C BRANCH 73 74 ATOM 74 N LIG 1 9.258 5.810 -2.800 0.00 0.00 -0.356 N ATOM 75 H LIG 1 8.934 6.757 -3.005 0.00 0.00 +0.162 HD BRANCH 74 76 ATOM 76 C LIG 1 10.332 5.618 -3.600 0.00 0.00 +0.188 C ATOM 77 N LIG 1 10.739 6.558 -4.371 0.00 0.00 -0.269 NA ATOM 78 H LIG 1 11.573 6.253 -4.877 0.00 0.00 +0.190 HD BRANCH 76 79 ATOM 79 N LIG 1 10.902 4.402 -3.524 0.00 0.00 -0.370 N ATOM 80 H LIG 1 11.515 4.179 -4.298 0.00 0.00 +0.159 HD ATOM 81 H LIG 1 10.224 3.667 -3.373 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 -6.137 4.768 1.552 0.00 0.00 +0.067 C BRANCH 82 83 ATOM 83 C LIG 1 -7.292 5.737 1.413 0.00 0.00 -0.045 A ATOM 84 C LIG 1 -7.205 7.022 1.972 0.00 0.00 +0.005 A ATOM 85 C LIG 1 -8.252 7.933 1.830 0.00 0.00 +0.019 A ATOM 86 C LIG 1 -9.402 7.576 1.121 0.00 0.00 +0.052 A ATOM 87 C LIG 1 -9.494 6.303 0.554 0.00 0.00 +0.019 A ATOM 88 C LIG 1 -8.447 5.386 0.701 0.00 0.00 +0.005 A BRANCH 86 89 ATOM 89 C LIG 1 -10.477 8.516 0.970 0.00 0.00 +0.099 C ATOM 90 N LIG 1 -11.355 9.265 0.853 0.00 0.00 -0.191 NA ENDBRANCH 86 89 ENDBRANCH 82 83 ENDBRANCH 60 82 BRANCH 27 91 ATOM 91 C LIG 1 6.700 -4.500 -0.039 0.00 0.00 +0.032 C BRANCH 91 92 ATOM 92 C LIG 1 7.627 -5.414 0.776 0.00 0.00 +0.003 C BRANCH 92 93 ATOM 93 C LIG 1 8.090 -6.656 0.008 0.00 0.00 +0.015 C BRANCH 93 94 ATOM 94 C LIG 1 6.963 -7.657 -0.238 0.00 0.00 +0.077 C BRANCH 94 95 ATOM 95 N LIG 1 7.502 -8.882 -0.833 0.00 0.00 -0.330 NA ATOM 96 H LIG 1 6.732 -9.529 -0.996 0.00 0.00 +0.118 HD ATOM 97 H LIG 1 7.886 -8.673 -1.760 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 8.574 0.606 1.177 0.00 0.00 +0.152 C BRANCH 98 99 ATOM 99 C LIG 1 8.789 0.378 2.640 0.00 0.00 +0.307 C ATOM 100 O LIG 1 8.354 1.138 3.499 0.00 0.00 -0.251 OA BRANCH 99 101 ATOM 101 O LIG 1 9.407 -0.781 2.935 0.00 0.00 -0.481 OA ATOM 102 H LIG 1 9.503 -1.380 2.154 0.00 0.00 +0.295 HD ENDBRANCH 99 101 ENDBRANCH 98 99 ENDBRANCH 32 98 BRANCH 16 103 ATOM 103 C LIG 1 0.984 -5.235 -0.584 0.00 0.00 +0.033 C BRANCH 103 104 ATOM 104 C LIG 1 0.246 -5.946 -1.734 0.00 0.00 +0.023 C BRANCH 104 105 ATOM 105 C LIG 1 -0.459 -7.247 -1.325 0.00 0.00 +0.115 C BRANCH 105 106 ATOM 106 N LIG 1 -1.315 -7.704 -2.416 0.00 0.00 -0.356 N ATOM 107 H LIG 1 -0.794 -7.816 -3.279 0.00 0.00 +0.162 HD BRANCH 106 108 ATOM 108 C LIG 1 -2.577 -7.249 -2.591 0.00 0.00 +0.188 C ATOM 109 N LIG 1 -3.054 -6.879 -3.727 0.00 0.00 -0.269 NA ATOM 110 H LIG 1 -2.345 -6.979 -4.451 0.00 0.00 +0.190 HD BRANCH 108 111 ATOM 111 N LIG 1 -3.338 -7.218 -1.484 0.00 0.00 -0.370 N ATOM 112 H LIG 1 -3.266 -8.064 -0.932 0.00 0.00 +0.159 HD ATOM 113 H LIG 1 -4.330 -7.081 -1.717 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 -3.276 -4.976 0.881 0.00 0.00 +0.067 C BRANCH 114 115 ATOM 115 C LIG 1 -3.589 -5.821 2.104 0.00 0.00 -0.045 A ATOM 116 C LIG 1 -2.566 -6.310 2.930 0.00 0.00 +0.004 A ATOM 117 C LIG 1 -2.859 -7.129 4.020 0.00 0.00 +0.000 A ATOM 118 C LIG 1 -4.183 -7.468 4.299 0.00 0.00 +0.000 A ATOM 119 C LIG 1 -5.210 -6.964 3.510 0.00 0.00 +0.000 A ATOM 120 C LIG 1 -4.917 -6.146 2.416 0.00 0.00 +0.004 A ENDBRANCH 114 115 ENDBRANCH 11 114 BRANCH 6 121 ATOM 121 C LIG 1 -4.784 -2.278 -1.797 0.00 0.00 +0.033 C BRANCH 121 122 ATOM 122 C LIG 1 -5.413 -3.625 -2.159 0.00 0.00 +0.023 C BRANCH 122 123 ATOM 123 C LIG 1 -6.938 -3.640 -2.153 0.00 0.00 +0.115 C BRANCH 123 124 ATOM 124 N LIG 1 -7.468 -4.976 -2.429 0.00 0.00 -0.356 N ATOM 125 H LIG 1 -8.486 -4.926 -2.404 0.00 0.00 +0.162 HD BRANCH 124 126 ATOM 126 C LIG 1 -7.061 -6.035 -1.695 0.00 0.00 +0.188 C ATOM 127 N LIG 1 -6.107 -6.822 -2.038 0.00 0.00 -0.269 NA ATOM 128 H LIG 1 -5.792 -6.496 -2.968 0.00 0.00 +0.190 HD BRANCH 126 129 ATOM 129 N LIG 1 -7.741 -6.206 -0.547 0.00 0.00 -0.370 N ATOM 130 H LIG 1 -7.305 -6.951 -0.012 0.00 0.00 +0.159 HD ATOM 131 H LIG 1 -7.793 -5.365 0.015 0.00 0.00 +0.159 HD ENDBRANCH 126 129 ENDBRANCH 124 126 ENDBRANCH 123 124 ENDBRANCH 122 123 ENDBRANCH 121 122 ENDBRANCH 6 121 BRANCH 1 132 ATOM 132 C LIG 1 -7.032 1.129 0.495 0.00 0.00 +0.034 C BRANCH 132 134 ATOM 133 C LIG 1 -8.173 0.205 -1.629 0.00 0.00 +0.007 C ATOM 134 C LIG 1 -8.296 1.097 -0.396 0.00 0.00 -0.015 C ATOM 135 C LIG 1 -9.496 0.639 0.445 0.00 0.00 +0.007 C ENDBRANCH 132 134 ENDBRANCH 1 132 TORSDOF 34