REMARK Name = BDB061526 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -5.595 1.918 -0.579 0.00 0.00 +0.159 C ATOM 2 C LIG 1 -5.826 1.117 -1.884 0.00 0.00 +0.234 C ATOM 3 O LIG 1 -6.149 1.699 -2.925 0.00 0.00 -0.274 OA ATOM 4 N LIG 1 -5.692 -0.231 -1.938 0.00 0.00 -0.302 N ATOM 5 H LIG 1 -5.745 -0.584 -2.893 0.00 0.00 +0.150 HD ATOM 6 C LIG 1 -5.432 -1.262 -0.921 0.00 0.00 +0.159 C ATOM 7 C LIG 1 -4.396 -2.250 -1.518 0.00 0.00 +0.234 C ATOM 8 O LIG 1 -4.061 -2.163 -2.701 0.00 0.00 -0.274 OA ATOM 9 N LIG 1 -3.862 -3.245 -0.765 0.00 0.00 -0.302 N ATOM 10 H LIG 1 -3.212 -3.835 -1.294 0.00 0.00 +0.150 HD ATOM 11 C LIG 1 -4.029 -3.616 0.639 0.00 0.00 +0.163 C ATOM 12 C LIG 1 -2.720 -3.863 1.430 0.00 0.00 +0.234 C ATOM 13 O LIG 1 -2.732 -4.351 2.564 0.00 0.00 -0.274 OA ATOM 14 N LIG 1 -1.561 -3.256 0.991 0.00 0.00 -0.302 N ATOM 15 H LIG 1 -1.132 -2.881 1.831 0.00 0.00 +0.150 HD ATOM 16 C LIG 1 -0.492 -4.065 0.351 0.00 0.00 +0.159 C ATOM 17 C LIG 1 -0.745 -4.365 -1.145 0.00 0.00 +0.237 C ATOM 18 O LIG 1 -1.861 -4.722 -1.534 0.00 0.00 -0.274 OA ATOM 19 N LIG 1 0.316 -4.324 -2.019 0.00 0.00 -0.288 N ATOM 20 C LIG 1 1.654 -3.753 -1.813 0.00 0.00 +0.162 C ATOM 21 C LIG 1 2.434 -4.363 -2.980 0.00 0.00 +0.033 C ATOM 22 C LIG 1 1.417 -4.358 -4.117 0.00 0.00 +0.021 C ATOM 23 C LIG 1 1.563 -2.209 -1.893 0.00 0.00 +0.234 C ATOM 24 O LIG 1 0.492 -1.602 -1.803 0.00 0.00 -0.274 OA ATOM 25 N LIG 1 2.674 -1.439 -2.047 0.00 0.00 -0.302 N ATOM 26 H LIG 1 2.378 -0.472 -2.046 0.00 0.00 +0.150 HD ATOM 27 C LIG 1 4.030 -1.716 -1.555 0.00 0.00 +0.159 C ATOM 28 C LIG 1 4.329 -0.817 -0.336 0.00 0.00 +0.234 C ATOM 29 O LIG 1 4.513 -1.329 0.773 0.00 0.00 -0.274 OA ATOM 30 N LIG 1 4.407 0.540 -0.426 0.00 0.00 -0.303 N ATOM 31 H LIG 1 4.612 0.968 0.480 0.00 0.00 +0.149 HD ATOM 32 C LIG 1 4.123 1.457 -1.530 0.00 0.00 +0.156 C ATOM 33 C LIG 1 3.132 2.518 -1.058 0.00 0.00 +0.038 C ATOM 34 C LIG 1 5.301 2.124 -2.274 0.00 0.00 +0.234 C ATOM 35 O LIG 1 5.145 2.477 -3.452 0.00 0.00 -0.274 OA ATOM 36 N LIG 1 6.472 2.473 -1.693 0.00 0.00 -0.302 N ATOM 37 H LIG 1 7.061 3.000 -2.337 0.00 0.00 +0.150 HD ATOM 38 C LIG 1 7.014 2.204 -0.362 0.00 0.00 +0.159 C ATOM 39 C LIG 1 6.233 3.033 0.680 0.00 0.00 +0.234 C ATOM 40 O LIG 1 5.523 2.454 1.512 0.00 0.00 -0.274 OA ATOM 41 N LIG 1 6.206 4.393 0.686 0.00 0.00 -0.305 N ATOM 42 H LIG 1 5.699 4.766 1.479 0.00 0.00 +0.149 HD ATOM 43 C LIG 1 7.004 5.344 -0.070 0.00 0.00 +0.200 C ATOM 44 C LIG 1 6.606 5.505 -1.539 0.00 0.00 +0.231 C ATOM 45 O LIG 1 7.416 5.256 -2.438 0.00 0.00 -0.274 OA ATOM 46 N LIG 1 5.363 5.947 -1.885 0.00 0.00 -0.305 N ATOM 47 H LIG 1 5.236 6.046 -2.886 0.00 0.00 +0.149 HD ATOM 48 C LIG 1 4.208 6.163 -1.031 0.00 0.00 +0.200 C ATOM 49 C LIG 1 4.304 7.410 -0.146 0.00 0.00 +0.231 C ATOM 50 O LIG 1 5.302 8.133 -0.126 0.00 0.00 -0.274 OA ATOM 51 N LIG 1 3.269 7.680 0.699 0.00 0.00 -0.302 N ATOM 52 H LIG 1 3.402 8.530 1.250 0.00 0.00 +0.150 HD ATOM 53 C LIG 1 1.896 7.134 0.708 0.00 0.00 +0.168 C ATOM 54 C LIG 1 1.802 5.898 1.618 0.00 0.00 +0.101 C ATOM 55 S LIG 1 0.174 5.106 1.922 0.00 0.00 -0.149 S ATOM 56 C LIG 1 -0.216 4.363 0.302 0.00 0.00 +0.164 C ATOM 57 C LIG 1 -1.048 5.311 -0.535 0.00 0.00 +0.223 C ATOM 58 O LIG 1 -0.542 6.307 -1.067 0.00 0.00 -0.275 OA ATOM 59 N LIG 1 -2.380 5.124 -0.694 0.00 0.00 -0.303 N ATOM 60 H LIG 1 -2.823 5.844 -1.264 0.00 0.00 +0.149 HD ATOM 61 C LIG 1 -3.334 4.143 -0.146 0.00 0.00 +0.163 C ATOM 62 C LIG 1 -4.566 4.215 -1.071 0.00 0.00 +0.234 C ATOM 63 O LIG 1 -4.688 5.131 -1.897 0.00 0.00 -0.274 OA ATOM 64 C LIG 1 0.106 -4.680 -3.417 0.00 0.00 +0.109 C ATOM 65 N LIG 1 -5.599 3.339 -0.962 0.00 0.00 -0.302 N ATOM 66 H LIG 1 -6.242 3.526 -1.731 0.00 0.00 +0.150 HD ENDROOT BRANCH 53 67 ATOM 67 C LIG 1 1.027 8.293 1.227 0.00 0.00 +0.232 C ATOM 68 O LIG 1 1.441 9.122 2.035 0.00 0.00 -0.274 OA ATOM 69 N LIG 1 -0.239 8.373 0.735 0.00 0.00 -0.328 N ATOM 70 H LIG 1 -0.806 9.170 0.989 0.00 0.00 +0.145 HD ATOM 71 H LIG 1 -0.524 7.838 -0.087 0.00 0.00 +0.145 HD ENDBRANCH 53 67 BRANCH 1 72 ATOM 72 C LIG 1 -6.640 1.645 0.518 0.00 0.00 +0.034 C BRANCH 72 74 ATOM 73 C LIG 1 -8.600 3.175 -0.168 0.00 0.00 +0.007 C ATOM 74 C LIG 1 -8.137 1.746 0.132 0.00 0.00 -0.015 C ATOM 75 C LIG 1 -8.992 1.184 1.277 0.00 0.00 +0.007 C ENDBRANCH 72 74 ENDBRANCH 1 72 BRANCH 6 76 ATOM 76 C LIG 1 -6.767 -1.935 -0.547 0.00 0.00 +0.033 C BRANCH 76 77 ATOM 77 C LIG 1 -7.355 -2.822 -1.655 0.00 0.00 +0.023 C BRANCH 77 78 ATOM 78 C LIG 1 -8.666 -3.478 -1.211 0.00 0.00 +0.115 C BRANCH 78 79 ATOM 79 N LIG 1 -9.136 -4.436 -2.203 0.00 0.00 -0.356 N ATOM 80 H LIG 1 -9.514 -3.986 -3.029 0.00 0.00 +0.162 HD BRANCH 79 81 ATOM 81 C LIG 1 -8.540 -5.622 -2.460 0.00 0.00 +0.188 C ATOM 82 N LIG 1 -8.603 -6.237 -3.587 0.00 0.00 -0.269 NA ATOM 83 H LIG 1 -9.200 -5.719 -4.229 0.00 0.00 +0.190 HD BRANCH 81 84 ATOM 84 N LIG 1 -7.815 -6.158 -1.466 0.00 0.00 -0.370 N ATOM 85 H LIG 1 -7.487 -7.080 -1.744 0.00 0.00 +0.159 HD ATOM 86 H LIG 1 -8.316 -6.218 -0.592 0.00 0.00 +0.159 HD ENDBRANCH 81 84 ENDBRANCH 79 81 ENDBRANCH 78 79 ENDBRANCH 77 78 ENDBRANCH 76 77 ENDBRANCH 6 76 BRANCH 61 87 ATOM 87 C LIG 1 -3.719 4.429 1.321 0.00 0.00 +0.067 C BRANCH 87 88 ATOM 88 C LIG 1 -4.241 5.823 1.600 0.00 0.00 -0.045 A ATOM 89 C LIG 1 -3.382 6.831 2.064 0.00 0.00 +0.007 A ATOM 90 C LIG 1 -3.854 8.122 2.298 0.00 0.00 +0.045 A ATOM 91 C LIG 1 -5.194 8.414 2.078 0.00 0.00 +0.117 A ATOM 92 C LIG 1 -6.067 7.433 1.624 0.00 0.00 +0.045 A ATOM 93 C LIG 1 -5.591 6.140 1.387 0.00 0.00 +0.007 A BRANCH 91 94 ATOM 94 O LIG 1 -5.611 9.688 2.314 0.00 0.00 -0.507 OA ATOM 95 H LIG 1 -6.579 9.710 2.223 0.00 0.00 +0.292 HD ENDBRANCH 91 94 ENDBRANCH 87 88 ENDBRANCH 61 87 BRANCH 11 96 ATOM 96 C LIG 1 -4.988 -4.811 0.835 0.00 0.00 +0.067 C BRANCH 96 97 ATOM 97 C LIG 1 -4.490 -6.153 0.344 0.00 0.00 -0.045 A ATOM 98 C LIG 1 -4.565 -6.490 -1.014 0.00 0.00 +0.004 A ATOM 99 C LIG 1 -4.138 -7.740 -1.460 0.00 0.00 +0.000 A ATOM 100 C LIG 1 -3.620 -8.665 -0.557 0.00 0.00 +0.000 A ATOM 101 C LIG 1 -3.530 -8.338 0.794 0.00 0.00 +0.000 A ATOM 102 C LIG 1 -3.965 -7.091 1.245 0.00 0.00 +0.004 A ENDBRANCH 96 97 ENDBRANCH 11 96 BRANCH 38 103 ATOM 103 C LIG 1 8.540 2.377 -0.365 0.00 0.00 +0.033 C BRANCH 103 104 ATOM 104 C LIG 1 9.177 2.374 1.024 0.00 0.00 +0.023 C BRANCH 104 105 ATOM 105 C LIG 1 10.701 2.508 0.936 0.00 0.00 +0.115 C BRANCH 105 106 ATOM 106 N LIG 1 11.262 2.705 2.263 0.00 0.00 -0.356 N ATOM 107 H LIG 1 10.851 3.491 2.746 0.00 0.00 +0.162 HD BRANCH 106 108 ATOM 108 C LIG 1 11.495 1.663 3.095 0.00 0.00 +0.188 C ATOM 109 N LIG 1 11.476 0.427 2.758 0.00 0.00 -0.269 NA ATOM 110 H LIG 1 11.650 -0.160 3.572 0.00 0.00 +0.190 HD BRANCH 108 111 ATOM 111 N LIG 1 11.727 2.093 4.349 0.00 0.00 -0.370 N ATOM 112 H LIG 1 12.285 2.940 4.365 0.00 0.00 +0.159 HD ATOM 113 H LIG 1 12.141 1.398 4.958 0.00 0.00 +0.159 HD ENDBRANCH 108 111 ENDBRANCH 106 108 ENDBRANCH 105 106 ENDBRANCH 104 105 ENDBRANCH 103 104 ENDBRANCH 38 103 BRANCH 16 114 ATOM 114 C LIG 1 -0.232 -5.430 1.025 0.00 0.00 +0.033 C BRANCH 114 115 ATOM 115 C LIG 1 0.260 -5.344 2.472 0.00 0.00 +0.023 C BRANCH 115 116 ATOM 116 C LIG 1 0.159 -6.714 3.145 0.00 0.00 +0.115 C BRANCH 116 117 ATOM 117 N LIG 1 0.403 -6.603 4.560 0.00 0.00 -0.356 N ATOM 118 H LIG 1 1.350 -6.765 4.877 0.00 0.00 +0.162 HD BRANCH 117 119 ATOM 119 C LIG 1 -0.543 -6.508 5.516 0.00 0.00 +0.188 C ATOM 120 N LIG 1 -1.748 -6.101 5.394 0.00 0.00 -0.269 NA ATOM 121 H LIG 1 -1.904 -5.762 4.437 0.00 0.00 +0.190 HD BRANCH 119 122 ATOM 122 N LIG 1 -0.103 -6.950 6.712 0.00 0.00 -0.370 N ATOM 123 H LIG 1 0.347 -7.853 6.649 0.00 0.00 +0.159 HD ATOM 124 H LIG 1 -0.886 -6.986 7.358 0.00 0.00 +0.159 HD ENDBRANCH 119 122 ENDBRANCH 117 119 ENDBRANCH 116 117 ENDBRANCH 115 116 ENDBRANCH 114 115 ENDBRANCH 16 114 BRANCH 27 125 ATOM 125 C LIG 1 5.085 -1.586 -2.662 0.00 0.00 +0.032 C BRANCH 125 126 ATOM 126 C LIG 1 6.516 -1.962 -2.245 0.00 0.00 +0.003 C BRANCH 126 127 ATOM 127 C LIG 1 6.746 -3.461 -2.000 0.00 0.00 +0.015 C BRANCH 127 128 ATOM 128 C LIG 1 6.623 -3.871 -0.533 0.00 0.00 +0.077 C BRANCH 128 129 ATOM 129 N LIG 1 6.887 -5.298 -0.370 0.00 0.00 -0.330 NA ATOM 130 H LIG 1 7.845 -5.502 -0.659 0.00 0.00 +0.118 HD ATOM 131 H LIG 1 6.286 -5.843 -0.986 0.00 0.00 +0.118 HD ENDBRANCH 128 129 ENDBRANCH 127 128 ENDBRANCH 126 127 ENDBRANCH 125 126 ENDBRANCH 27 125 TORSDOF 31