REMARK Name = BDB061517 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -6.560 1.143 0.945 0.00 0.00 +0.159 C ATOM 2 C LIG 1 -7.034 -0.309 1.199 0.00 0.00 +0.234 C ATOM 3 O LIG 1 -7.529 -0.596 2.299 0.00 0.00 -0.274 OA ATOM 4 N LIG 1 -7.099 -1.298 0.262 0.00 0.00 -0.302 N ATOM 5 H LIG 1 -7.478 -2.114 0.738 0.00 0.00 +0.150 HD ATOM 6 C LIG 1 -6.157 -1.693 -0.797 0.00 0.00 +0.159 C ATOM 7 C LIG 1 -4.829 -2.025 -0.092 0.00 0.00 +0.234 C ATOM 8 O LIG 1 -3.935 -1.190 0.035 0.00 0.00 -0.274 OA ATOM 9 N LIG 1 -4.831 -3.240 0.551 0.00 0.00 -0.302 N ATOM 10 H LIG 1 -5.330 -3.986 0.064 0.00 0.00 +0.150 HD ATOM 11 C LIG 1 -3.676 -3.706 1.321 0.00 0.00 +0.163 C ATOM 12 C LIG 1 -2.708 -4.436 0.373 0.00 0.00 +0.234 C ATOM 13 O LIG 1 -3.112 -5.005 -0.646 0.00 0.00 -0.274 OA ATOM 14 N LIG 1 -1.379 -4.540 0.657 0.00 0.00 -0.302 N ATOM 15 H LIG 1 -0.910 -4.893 -0.175 0.00 0.00 +0.150 HD ATOM 16 C LIG 1 -0.536 -3.681 1.487 0.00 0.00 +0.159 C ATOM 17 C LIG 1 0.959 -3.691 1.057 0.00 0.00 +0.237 C ATOM 18 O LIG 1 1.660 -2.698 1.299 0.00 0.00 -0.274 OA ATOM 19 N LIG 1 1.527 -4.809 0.475 0.00 0.00 -0.288 N ATOM 20 C LIG 1 2.876 -4.685 -0.096 0.00 0.00 +0.162 C ATOM 21 C LIG 1 3.358 -6.128 -0.296 0.00 0.00 +0.033 C ATOM 22 C LIG 1 2.061 -6.926 -0.382 0.00 0.00 +0.021 C ATOM 23 C LIG 1 2.866 -3.933 -1.450 0.00 0.00 +0.234 C ATOM 24 O LIG 1 1.828 -3.691 -2.067 0.00 0.00 -0.274 OA ATOM 25 N LIG 1 4.066 -3.608 -2.031 0.00 0.00 -0.302 N ATOM 26 H LIG 1 3.924 -3.031 -2.854 0.00 0.00 +0.150 HD ATOM 27 C LIG 1 5.342 -3.413 -1.339 0.00 0.00 +0.159 C ATOM 28 C LIG 1 5.542 -1.918 -1.003 0.00 0.00 +0.234 C ATOM 29 O LIG 1 4.920 -1.009 -1.547 0.00 0.00 -0.274 OA ATOM 30 N LIG 1 6.506 -1.687 -0.042 0.00 0.00 -0.302 N ATOM 31 H LIG 1 7.214 -2.410 0.097 0.00 0.00 +0.150 HD ATOM 32 C LIG 1 6.976 -0.331 0.215 0.00 0.00 +0.169 C ATOM 33 C LIG 1 7.946 0.098 -0.909 0.00 0.00 +0.234 C ATOM 34 O LIG 1 8.692 -0.717 -1.463 0.00 0.00 -0.274 OA ATOM 35 N LIG 1 8.060 1.418 -1.244 0.00 0.00 -0.302 N ATOM 36 H LIG 1 8.691 1.564 -2.030 0.00 0.00 +0.150 HD ATOM 37 C LIG 1 7.088 2.498 -1.032 0.00 0.00 +0.159 C ATOM 38 C LIG 1 6.882 3.264 -2.353 0.00 0.00 +0.234 C ATOM 39 O LIG 1 7.776 3.323 -3.204 0.00 0.00 -0.274 OA ATOM 40 N LIG 1 5.716 3.927 -2.591 0.00 0.00 -0.305 N ATOM 41 H LIG 1 5.722 4.439 -3.467 0.00 0.00 +0.149 HD ATOM 42 C LIG 1 4.513 4.010 -1.773 0.00 0.00 +0.200 C ATOM 43 C LIG 1 4.314 5.439 -1.258 0.00 0.00 +0.231 C ATOM 44 O LIG 1 5.120 5.954 -0.480 0.00 0.00 -0.274 OA ATOM 45 N LIG 1 3.242 6.166 -1.686 0.00 0.00 -0.305 N ATOM 46 H LIG 1 3.277 7.146 -1.387 0.00 0.00 +0.149 HD ATOM 47 C LIG 1 2.306 5.801 -2.731 0.00 0.00 +0.200 C ATOM 48 C LIG 1 1.462 6.954 -3.270 0.00 0.00 +0.231 C ATOM 49 O LIG 1 1.444 7.203 -4.482 0.00 0.00 -0.274 OA ATOM 50 N LIG 1 0.641 7.687 -2.477 0.00 0.00 -0.302 N ATOM 51 H LIG 1 0.228 8.452 -2.997 0.00 0.00 +0.150 HD ATOM 52 C LIG 1 0.314 7.645 -1.040 0.00 0.00 +0.168 C ATOM 53 C LIG 1 -0.122 6.263 -0.527 0.00 0.00 +0.101 C ATOM 54 S LIG 1 -1.312 6.430 0.857 0.00 0.00 -0.149 S ATOM 55 C LIG 1 -1.708 4.665 1.140 0.00 0.00 +0.164 C ATOM 56 C LIG 1 -2.581 4.551 2.380 0.00 0.00 +0.223 C ATOM 57 O LIG 1 -2.134 4.844 3.495 0.00 0.00 -0.275 OA ATOM 58 N LIG 1 -3.878 4.144 2.330 0.00 0.00 -0.303 N ATOM 59 H LIG 1 -4.282 4.148 3.258 0.00 0.00 +0.149 HD ATOM 60 C LIG 1 -4.751 3.666 1.246 0.00 0.00 +0.163 C ATOM 61 C LIG 1 -4.275 2.292 0.738 0.00 0.00 +0.234 C ATOM 62 O LIG 1 -3.084 2.088 0.483 0.00 0.00 -0.274 OA ATOM 63 C LIG 1 1.174 -6.212 0.626 0.00 0.00 +0.109 C ATOM 64 N LIG 1 -5.162 1.274 0.524 0.00 0.00 -0.302 N ATOM 65 H LIG 1 -4.646 0.418 0.300 0.00 0.00 +0.150 HD ENDROOT BRANCH 52 66 ATOM 66 C LIG 1 1.432 8.291 -0.196 0.00 0.00 +0.232 C ATOM 67 O LIG 1 2.513 8.659 -0.659 0.00 0.00 -0.274 OA ATOM 68 N LIG 1 1.165 8.481 1.127 0.00 0.00 -0.328 N ATOM 69 H LIG 1 0.367 8.046 1.587 0.00 0.00 +0.145 HD ATOM 70 H LIG 1 1.916 8.821 1.714 0.00 0.00 +0.145 HD ENDBRANCH 52 66 BRANCH 60 71 ATOM 71 C LIG 1 -4.971 4.650 0.081 0.00 0.00 +0.067 C BRANCH 71 72 ATOM 72 C LIG 1 -5.635 5.955 0.469 0.00 0.00 -0.045 A ATOM 73 C LIG 1 -6.896 5.975 1.083 0.00 0.00 +0.007 A ATOM 74 C LIG 1 -7.498 7.186 1.427 0.00 0.00 +0.045 A ATOM 75 C LIG 1 -6.848 8.381 1.156 0.00 0.00 +0.117 A ATOM 76 C LIG 1 -5.610 8.390 0.529 0.00 0.00 +0.045 A ATOM 77 C LIG 1 -5.010 7.177 0.180 0.00 0.00 +0.007 A BRANCH 75 78 ATOM 78 O LIG 1 -7.466 9.542 1.522 0.00 0.00 -0.507 OA ATOM 79 H LIG 1 -6.848 10.276 1.379 0.00 0.00 +0.292 HD ENDBRANCH 75 78 ENDBRANCH 71 72 ENDBRANCH 60 71 BRANCH 37 80 ATOM 80 C LIG 1 7.534 3.433 0.097 0.00 0.00 +0.033 C BRANCH 80 81 ATOM 81 C LIG 1 8.876 4.139 -0.155 0.00 0.00 +0.023 C BRANCH 81 82 ATOM 82 C LIG 1 9.428 4.833 1.097 0.00 0.00 +0.115 C BRANCH 82 83 ATOM 83 N LIG 1 10.285 3.926 1.865 0.00 0.00 -0.356 N ATOM 84 H LIG 1 11.138 3.729 1.358 0.00 0.00 +0.162 HD BRANCH 83 85 ATOM 85 C LIG 1 9.818 2.900 2.605 0.00 0.00 +0.188 C ATOM 86 N LIG 1 10.355 1.729 2.641 0.00 0.00 -0.269 NA ATOM 87 H LIG 1 11.194 1.754 2.043 0.00 0.00 +0.190 HD BRANCH 85 88 ATOM 88 N LIG 1 8.727 3.159 3.351 0.00 0.00 -0.370 N ATOM 89 H LIG 1 8.598 2.442 4.057 0.00 0.00 +0.159 HD ATOM 90 H LIG 1 8.761 4.067 3.796 0.00 0.00 +0.159 HD ENDBRANCH 85 88 ENDBRANCH 83 85 ENDBRANCH 82 83 ENDBRANCH 81 82 ENDBRANCH 80 81 ENDBRANCH 37 80 BRANCH 32 91 ATOM 91 C LIG 1 7.660 -0.184 1.576 0.00 0.00 +0.152 C BRANCH 91 92 ATOM 92 C LIG 1 8.727 -1.226 1.808 0.00 0.00 +0.307 C ATOM 93 O LIG 1 8.597 -2.403 1.502 0.00 0.00 -0.251 OA BRANCH 92 94 ATOM 94 O LIG 1 9.821 -0.778 2.453 0.00 0.00 -0.481 OA ATOM 95 H LIG 1 9.882 0.200 2.606 0.00 0.00 +0.295 HD ENDBRANCH 92 94 ENDBRANCH 91 92 ENDBRANCH 32 91 BRANCH 27 96 ATOM 96 C LIG 1 6.526 -3.980 -2.140 0.00 0.00 +0.032 C BRANCH 96 97 ATOM 97 C LIG 1 6.734 -3.356 -3.524 0.00 0.00 +0.003 C BRANCH 97 98 ATOM 98 C LIG 1 7.963 -3.966 -4.209 0.00 0.00 +0.015 C BRANCH 98 99 ATOM 99 C LIG 1 8.100 -3.501 -5.660 0.00 0.00 +0.077 C BRANCH 99 100 ATOM 100 N LIG 1 9.265 -4.118 -6.293 0.00 0.00 -0.330 NA ATOM 101 H LIG 1 9.210 -5.130 -6.194 0.00 0.00 +0.118 HD ATOM 102 H LIG 1 10.107 -3.831 -5.791 0.00 0.00 +0.118 HD ENDBRANCH 99 100 ENDBRANCH 98 99 ENDBRANCH 97 98 ENDBRANCH 96 97 ENDBRANCH 27 96 BRANCH 16 103 ATOM 103 C LIG 1 -0.668 -3.874 3.009 0.00 0.00 +0.032 C BRANCH 103 104 ATOM 104 C LIG 1 -0.321 -5.271 3.530 0.00 0.00 +0.003 C BRANCH 104 105 ATOM 105 C LIG 1 -0.614 -5.409 5.026 0.00 0.00 +0.015 C BRANCH 105 106 ATOM 106 C LIG 1 -0.305 -6.803 5.579 0.00 0.00 +0.077 C BRANCH 106 107 ATOM 107 N LIG 1 1.117 -7.118 5.576 0.00 0.00 -0.330 NA ATOM 108 H LIG 1 1.630 -6.405 6.095 0.00 0.00 +0.118 HD ATOM 109 H LIG 1 1.485 -7.098 4.627 0.00 0.00 +0.118 HD ENDBRANCH 106 107 ENDBRANCH 105 106 ENDBRANCH 104 105 ENDBRANCH 103 104 ENDBRANCH 16 103 BRANCH 11 110 ATOM 110 C LIG 1 -4.116 -4.604 2.497 0.00 0.00 +0.067 C BRANCH 110 111 ATOM 111 C LIG 1 -5.203 -5.609 2.181 0.00 0.00 -0.045 A ATOM 112 C LIG 1 -6.532 -5.352 2.549 0.00 0.00 +0.004 A ATOM 113 C LIG 1 -7.545 -6.263 2.243 0.00 0.00 +0.000 A ATOM 114 C LIG 1 -7.240 -7.439 1.558 0.00 0.00 +0.000 A ATOM 115 C LIG 1 -5.924 -7.705 1.185 0.00 0.00 +0.000 A ATOM 116 C LIG 1 -4.910 -6.795 1.496 0.00 0.00 +0.004 A ENDBRANCH 110 111 ENDBRANCH 11 110 BRANCH 6 117 ATOM 117 C LIG 1 -6.015 -0.760 -1.998 0.00 0.00 +0.033 C BRANCH 117 118 ATOM 118 C LIG 1 -7.276 -0.626 -2.869 0.00 0.00 +0.023 C BRANCH 118 119 ATOM 119 C LIG 1 -7.818 -1.912 -3.499 0.00 0.00 +0.115 C BRANCH 119 120 ATOM 120 N LIG 1 -6.792 -2.621 -4.243 0.00 0.00 -0.356 N ATOM 121 H LIG 1 -6.208 -2.002 -4.799 0.00 0.00 +0.162 HD BRANCH 120 122 ATOM 122 C LIG 1 -6.093 -3.665 -3.747 0.00 0.00 +0.188 C ATOM 123 N LIG 1 -6.476 -4.541 -2.892 0.00 0.00 -0.269 NA ATOM 124 H LIG 1 -7.467 -4.406 -2.691 0.00 0.00 +0.190 HD BRANCH 122 125 ATOM 125 N LIG 1 -4.834 -3.708 -4.221 0.00 0.00 -0.370 N ATOM 126 H LIG 1 -4.785 -3.729 -5.232 0.00 0.00 +0.159 HD ATOM 127 H LIG 1 -4.383 -4.543 -3.854 0.00 0.00 +0.159 HD ENDBRANCH 122 125 ENDBRANCH 120 122 ENDBRANCH 119 120 ENDBRANCH 118 119 ENDBRANCH 117 118 ENDBRANCH 6 117 BRANCH 1 128 ATOM 128 C LIG 1 -7.528 1.882 0.004 0.00 0.00 +0.034 C BRANCH 128 130 ATOM 129 C LIG 1 -9.861 2.466 -0.741 0.00 0.00 +0.007 C ATOM 130 C LIG 1 -9.031 1.766 0.341 0.00 0.00 -0.015 C ATOM 131 C LIG 1 -9.372 2.356 1.711 0.00 0.00 +0.007 C ENDBRANCH 128 130 ENDBRANCH 1 128 TORSDOF 33