REMARK Name = BDB061524 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -4.171 1.922 -1.849 0.00 0.00 +0.159 C ATOM 2 C LIG 1 -3.610 0.692 -2.603 0.00 0.00 +0.234 C ATOM 3 O LIG 1 -2.977 0.800 -3.655 0.00 0.00 -0.274 OA ATOM 4 N LIG 1 -3.721 -0.545 -2.044 0.00 0.00 -0.302 N ATOM 5 H LIG 1 -3.226 -1.271 -2.557 0.00 0.00 +0.150 HD ATOM 6 C LIG 1 -4.304 -0.954 -0.769 0.00 0.00 +0.159 C ATOM 7 C LIG 1 -3.512 -2.157 -0.207 0.00 0.00 +0.234 C ATOM 8 O LIG 1 -2.736 -2.811 -0.900 0.00 0.00 -0.274 OA ATOM 9 N LIG 1 -3.824 -2.452 1.103 0.00 0.00 -0.302 N ATOM 10 H LIG 1 -4.216 -1.693 1.649 0.00 0.00 +0.150 HD ATOM 11 C LIG 1 -3.121 -3.441 1.932 0.00 0.00 +0.163 C ATOM 12 C LIG 1 -2.091 -2.675 2.790 0.00 0.00 +0.234 C ATOM 13 O LIG 1 -2.538 -1.888 3.641 0.00 0.00 -0.274 OA ATOM 14 N LIG 1 -0.747 -2.653 2.667 0.00 0.00 -0.302 N ATOM 15 H LIG 1 -0.384 -1.932 3.279 0.00 0.00 +0.150 HD ATOM 16 C LIG 1 0.246 -3.186 1.715 0.00 0.00 +0.159 C ATOM 17 C LIG 1 0.044 -2.469 0.347 0.00 0.00 +0.234 C ATOM 18 O LIG 1 -0.554 -1.385 0.303 0.00 0.00 -0.274 OA ATOM 19 N LIG 1 0.610 -2.865 -0.820 0.00 0.00 -0.303 N ATOM 20 H LIG 1 0.298 -2.277 -1.593 0.00 0.00 +0.149 HD ATOM 21 C LIG 1 1.449 -3.996 -1.198 0.00 0.00 +0.156 C ATOM 22 C LIG 1 0.582 -5.141 -1.721 0.00 0.00 +0.038 C ATOM 23 C LIG 1 2.491 -3.602 -2.276 0.00 0.00 +0.234 C ATOM 24 O LIG 1 2.487 -4.092 -3.410 0.00 0.00 -0.274 OA ATOM 25 N LIG 1 3.520 -2.750 -1.983 0.00 0.00 -0.302 N ATOM 26 H LIG 1 4.067 -2.568 -2.822 0.00 0.00 +0.150 HD ATOM 27 C LIG 1 3.596 -1.698 -0.964 0.00 0.00 +0.159 C ATOM 28 C LIG 1 3.939 -0.389 -1.724 0.00 0.00 +0.234 C ATOM 29 O LIG 1 3.503 0.710 -1.387 0.00 0.00 -0.274 OA ATOM 30 N LIG 1 4.836 -0.478 -2.777 0.00 0.00 -0.302 N ATOM 31 H LIG 1 4.677 0.326 -3.384 0.00 0.00 +0.150 HD ATOM 32 C LIG 1 6.302 -0.575 -2.519 0.00 0.00 +0.169 C ATOM 33 C LIG 1 6.964 0.671 -3.151 0.00 0.00 +0.234 C ATOM 34 O LIG 1 7.054 0.801 -4.373 0.00 0.00 -0.274 OA ATOM 35 N LIG 1 7.363 1.696 -2.335 0.00 0.00 -0.302 N ATOM 36 H LIG 1 7.720 2.485 -2.878 0.00 0.00 +0.150 HD ATOM 37 C LIG 1 6.707 2.091 -1.083 0.00 0.00 +0.159 C ATOM 38 C LIG 1 6.330 3.581 -1.209 0.00 0.00 +0.234 C ATOM 39 O LIG 1 7.008 4.349 -1.898 0.00 0.00 -0.274 OA ATOM 40 N LIG 1 5.223 4.083 -0.593 0.00 0.00 -0.305 N ATOM 41 H LIG 1 5.123 5.080 -0.731 0.00 0.00 +0.149 HD ATOM 42 C LIG 1 4.330 3.438 0.361 0.00 0.00 +0.200 C ATOM 43 C LIG 1 4.685 3.901 1.770 0.00 0.00 +0.231 C ATOM 44 O LIG 1 5.546 3.325 2.436 0.00 0.00 -0.274 OA ATOM 45 N LIG 1 4.098 5.030 2.254 0.00 0.00 -0.305 N ATOM 46 H LIG 1 4.422 5.328 3.172 0.00 0.00 +0.149 HD ATOM 47 C LIG 1 3.054 5.839 1.647 0.00 0.00 +0.200 C ATOM 48 C LIG 1 2.916 7.157 2.415 0.00 0.00 +0.231 C ATOM 49 O LIG 1 3.591 7.402 3.417 0.00 0.00 -0.274 OA ATOM 50 N LIG 1 2.025 8.081 1.968 0.00 0.00 -0.302 N ATOM 51 H LIG 1 2.024 8.957 2.492 0.00 0.00 +0.150 HD ATOM 52 C LIG 1 1.048 7.978 0.875 0.00 0.00 +0.168 C ATOM 53 C LIG 1 -0.276 7.395 1.389 0.00 0.00 +0.101 C ATOM 54 S LIG 1 -1.410 6.907 0.040 0.00 0.00 -0.149 S ATOM 55 C LIG 1 -2.886 6.555 1.050 0.00 0.00 +0.164 C ATOM 56 C LIG 1 -4.082 6.301 0.148 0.00 0.00 +0.223 C ATOM 57 O LIG 1 -4.572 7.194 -0.547 0.00 0.00 -0.275 OA ATOM 58 N LIG 1 -4.654 5.066 0.072 0.00 0.00 -0.303 N ATOM 59 H LIG 1 -5.429 5.053 -0.580 0.00 0.00 +0.149 HD ATOM 60 C LIG 1 -4.330 3.833 0.792 0.00 0.00 +0.163 C ATOM 61 C LIG 1 -3.089 3.152 0.170 0.00 0.00 +0.234 C ATOM 62 O LIG 1 -1.963 3.405 0.627 0.00 0.00 -0.274 OA ATOM 63 N LIG 1 -3.113 2.348 -0.922 0.00 0.00 -0.302 N ATOM 64 H LIG 1 -2.170 2.104 -1.212 0.00 0.00 +0.150 HD ENDROOT BRANCH 52 65 ATOM 65 C LIG 1 0.850 9.406 0.333 0.00 0.00 +0.232 C ATOM 66 O LIG 1 1.134 10.414 0.978 0.00 0.00 -0.274 OA ATOM 67 N LIG 1 0.316 9.508 -0.916 0.00 0.00 -0.328 N ATOM 68 H LIG 1 0.087 10.445 -1.225 0.00 0.00 +0.145 HD ATOM 69 H LIG 1 -0.270 8.762 -1.278 0.00 0.00 +0.145 HD ENDBRANCH 52 65 BRANCH 37 70 ATOM 70 C LIG 1 7.543 1.746 0.149 0.00 0.00 +0.033 C BRANCH 70 71 ATOM 71 C LIG 1 8.717 2.674 0.474 0.00 0.00 +0.023 C BRANCH 71 72 ATOM 72 C LIG 1 9.865 2.609 -0.534 0.00 0.00 +0.115 C BRANCH 72 73 ATOM 73 N LIG 1 10.997 3.367 -0.027 0.00 0.00 -0.356 N ATOM 74 H LIG 1 11.146 3.267 0.969 0.00 0.00 +0.162 HD BRANCH 73 75 ATOM 75 C LIG 1 12.160 3.511 -0.690 0.00 0.00 +0.188 C ATOM 76 N LIG 1 12.427 3.234 -1.909 0.00 0.00 -0.269 NA ATOM 77 H LIG 1 11.593 2.865 -2.369 0.00 0.00 +0.190 HD BRANCH 75 78 ATOM 78 N LIG 1 13.118 4.035 0.100 0.00 0.00 -0.370 N ATOM 79 H LIG 1 12.796 4.899 0.513 0.00 0.00 +0.159 HD ATOM 80 H LIG 1 13.935 4.225 -0.474 0.00 0.00 +0.159 HD ENDBRANCH 75 78 ENDBRANCH 73 75 ENDBRANCH 72 73 ENDBRANCH 71 72 ENDBRANCH 70 71 ENDBRANCH 37 70 BRANCH 60 81 ATOM 81 C LIG 1 -5.553 2.913 0.942 0.00 0.00 +0.067 C BRANCH 81 82 ATOM 82 C LIG 1 -6.498 3.376 2.029 0.00 0.00 -0.045 A ATOM 83 C LIG 1 -6.299 2.969 3.358 0.00 0.00 +0.007 A ATOM 84 C LIG 1 -7.157 3.412 4.364 0.00 0.00 +0.045 A ATOM 85 C LIG 1 -8.209 4.264 4.053 0.00 0.00 +0.117 A ATOM 86 C LIG 1 -8.421 4.679 2.743 0.00 0.00 +0.045 A ATOM 87 C LIG 1 -7.564 4.239 1.732 0.00 0.00 +0.007 A BRANCH 85 88 ATOM 88 O LIG 1 -9.016 4.677 5.071 0.00 0.00 -0.507 OA ATOM 89 H LIG 1 -9.625 5.351 4.722 0.00 0.00 +0.292 HD ENDBRANCH 85 88 ENDBRANCH 81 82 ENDBRANCH 60 81 BRANCH 27 90 ATOM 90 C LIG 1 4.634 -2.007 0.117 0.00 0.00 +0.032 C BRANCH 90 91 ATOM 91 C LIG 1 4.435 -3.358 0.804 0.00 0.00 +0.003 C BRANCH 91 92 ATOM 92 C LIG 1 5.600 -3.799 1.701 0.00 0.00 +0.015 C BRANCH 92 93 ATOM 93 C LIG 1 7.010 -3.662 1.115 0.00 0.00 +0.077 C BRANCH 93 94 ATOM 94 N LIG 1 7.158 -4.168 -0.254 0.00 0.00 -0.330 NA ATOM 95 H LIG 1 7.833 -4.950 -0.222 0.00 0.00 +0.118 HD ATOM 96 H LIG 1 6.292 -4.639 -0.544 0.00 0.00 +0.118 HD ENDBRANCH 93 94 ENDBRANCH 92 93 ENDBRANCH 91 92 ENDBRANCH 90 91 ENDBRANCH 27 90 BRANCH 32 97 ATOM 97 C LIG 1 6.878 -1.849 -3.133 0.00 0.00 +0.152 C BRANCH 97 98 ATOM 98 C LIG 1 8.356 -1.944 -2.857 0.00 0.00 +0.307 C ATOM 99 O LIG 1 9.219 -1.565 -3.639 0.00 0.00 -0.251 OA BRANCH 98 100 ATOM 100 O LIG 1 8.671 -2.467 -1.652 0.00 0.00 -0.481 OA ATOM 101 H LIG 1 7.955 -2.971 -1.185 0.00 0.00 +0.295 HD ENDBRANCH 98 100 ENDBRANCH 97 98 ENDBRANCH 32 97 BRANCH 16 102 ATOM 102 C LIG 1 0.468 -4.696 1.835 0.00 0.00 +0.033 C BRANCH 102 103 ATOM 103 C LIG 1 0.316 -5.252 3.258 0.00 0.00 +0.023 C BRANCH 103 104 ATOM 104 C LIG 1 0.568 -6.762 3.295 0.00 0.00 +0.115 C BRANCH 104 105 ATOM 105 N LIG 1 0.166 -7.316 4.577 0.00 0.00 -0.356 N ATOM 106 H LIG 1 0.802 -7.089 5.331 0.00 0.00 +0.162 HD BRANCH 105 107 ATOM 107 C LIG 1 -1.113 -7.515 4.965 0.00 0.00 +0.188 C ATOM 108 N LIG 1 -1.495 -7.559 6.189 0.00 0.00 -0.269 NA ATOM 109 H LIG 1 -0.694 -7.421 6.808 0.00 0.00 +0.190 HD BRANCH 107 110 ATOM 110 N LIG 1 -2.028 -7.686 3.993 0.00 0.00 -0.370 N ATOM 111 H LIG 1 -2.904 -7.974 4.424 0.00 0.00 +0.159 HD ATOM 112 H LIG 1 -1.748 -8.374 3.308 0.00 0.00 +0.159 HD ENDBRANCH 107 110 ENDBRANCH 105 107 ENDBRANCH 104 105 ENDBRANCH 103 104 ENDBRANCH 102 103 ENDBRANCH 16 102 BRANCH 11 113 ATOM 113 C LIG 1 -2.750 -4.767 1.273 0.00 0.00 +0.067 C BRANCH 113 114 ATOM 114 C LIG 1 -3.919 -5.549 0.701 0.00 0.00 -0.045 A ATOM 115 C LIG 1 -3.982 -5.821 -0.674 0.00 0.00 +0.004 A ATOM 116 C LIG 1 -5.043 -6.553 -1.212 0.00 0.00 +0.000 A ATOM 117 C LIG 1 -6.060 -7.015 -0.380 0.00 0.00 +0.000 A ATOM 118 C LIG 1 -6.006 -6.761 0.990 0.00 0.00 +0.000 A ATOM 119 C LIG 1 -4.937 -6.043 1.529 0.00 0.00 +0.004 A ENDBRANCH 113 114 ENDBRANCH 11 113 BRANCH 6 120 ATOM 120 C LIG 1 -5.796 -1.302 -0.901 0.00 0.00 +0.033 C BRANCH 120 121 ATOM 121 C LIG 1 -6.073 -2.473 -1.858 0.00 0.00 +0.023 C BRANCH 121 122 ATOM 122 C LIG 1 -7.566 -2.809 -1.919 0.00 0.00 +0.115 C BRANCH 122 123 ATOM 123 N LIG 1 -7.778 -3.956 -2.790 0.00 0.00 -0.356 N ATOM 124 H LIG 1 -7.083 -4.685 -2.651 0.00 0.00 +0.162 HD BRANCH 123 125 ATOM 125 C LIG 1 -8.995 -4.432 -3.133 0.00 0.00 +0.188 C ATOM 126 N LIG 1 -9.224 -5.650 -3.482 0.00 0.00 -0.269 NA ATOM 127 H LIG 1 -8.354 -6.183 -3.458 0.00 0.00 +0.190 HD BRANCH 125 128 ATOM 128 N LIG 1 -10.013 -3.557 -3.124 0.00 0.00 -0.370 N ATOM 129 H LIG 1 -10.831 -4.005 -3.527 0.00 0.00 +0.159 HD ATOM 130 H LIG 1 -9.797 -2.711 -3.634 0.00 0.00 +0.159 HD ENDBRANCH 125 128 ENDBRANCH 123 125 ENDBRANCH 122 123 ENDBRANCH 121 122 ENDBRANCH 120 121 ENDBRANCH 6 120 BRANCH 1 131 ATOM 131 C LIG 1 -4.530 3.047 -2.834 0.00 0.00 +0.034 C BRANCH 131 133 ATOM 132 C LIG 1 -5.894 3.856 -4.788 0.00 0.00 +0.007 C ATOM 133 C LIG 1 -5.740 2.746 -3.745 0.00 0.00 -0.015 C ATOM 134 C LIG 1 -7.042 2.606 -2.952 0.00 0.00 +0.007 C ENDBRANCH 131 133 ENDBRANCH 1 131 TORSDOF 34