REMARK Name = BDB061480 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -6.123 1.675 1.085 0.00 0.00 +0.159 C ATOM 2 C LIG 1 -5.529 0.451 1.843 0.00 0.00 +0.234 C ATOM 3 O LIG 1 -5.711 0.399 3.071 0.00 0.00 -0.274 OA ATOM 4 N LIG 1 -4.956 -0.662 1.303 0.00 0.00 -0.302 N ATOM 5 H LIG 1 -4.644 -1.243 2.069 0.00 0.00 +0.150 HD ATOM 6 C LIG 1 -5.276 -1.457 0.100 0.00 0.00 +0.159 C ATOM 7 C LIG 1 -4.726 -0.794 -1.174 0.00 0.00 +0.234 C ATOM 8 O LIG 1 -5.418 -0.014 -1.837 0.00 0.00 -0.274 OA ATOM 9 N LIG 1 -3.406 -0.923 -1.490 0.00 0.00 -0.302 N ATOM 10 H LIG 1 -3.093 -0.276 -2.210 0.00 0.00 +0.150 HD ATOM 11 C LIG 1 -2.473 -2.024 -1.188 0.00 0.00 +0.163 C ATOM 12 C LIG 1 -1.067 -1.412 -1.018 0.00 0.00 +0.234 C ATOM 13 O LIG 1 -0.867 -0.224 -1.283 0.00 0.00 -0.274 OA ATOM 14 N LIG 1 -0.010 -2.146 -0.564 0.00 0.00 -0.302 N ATOM 15 H LIG 1 0.777 -1.526 -0.370 0.00 0.00 +0.150 HD ATOM 16 C LIG 1 0.058 -3.516 -0.061 0.00 0.00 +0.159 C ATOM 17 C LIG 1 0.629 -3.662 1.382 0.00 0.00 +0.237 C ATOM 18 O LIG 1 -0.174 -4.059 2.238 0.00 0.00 -0.274 OA ATOM 19 N LIG 1 1.956 -3.437 1.740 0.00 0.00 -0.288 N ATOM 20 C LIG 1 3.153 -3.071 0.957 0.00 0.00 +0.162 C ATOM 21 C LIG 1 3.885 -4.396 0.822 0.00 0.00 +0.033 C ATOM 22 C LIG 1 3.594 -5.085 2.170 0.00 0.00 +0.021 C ATOM 23 C LIG 1 3.003 -2.077 -0.194 0.00 0.00 +0.234 C ATOM 24 O LIG 1 2.365 -1.037 -0.035 0.00 0.00 -0.274 OA ATOM 25 N LIG 1 3.451 -2.368 -1.445 0.00 0.00 -0.302 N ATOM 26 H LIG 1 3.022 -1.731 -2.123 0.00 0.00 +0.150 HD ATOM 27 C LIG 1 4.857 -2.592 -1.786 0.00 0.00 +0.159 C ATOM 28 C LIG 1 5.276 -1.334 -2.576 0.00 0.00 +0.234 C ATOM 29 O LIG 1 4.673 -1.011 -3.602 0.00 0.00 -0.274 OA ATOM 30 N LIG 1 6.290 -0.541 -2.140 0.00 0.00 -0.302 N ATOM 31 H LIG 1 6.477 0.245 -2.762 0.00 0.00 +0.150 HD ATOM 32 C LIG 1 6.928 -0.451 -0.809 0.00 0.00 +0.169 C ATOM 33 C LIG 1 7.301 1.038 -0.691 0.00 0.00 +0.234 C ATOM 34 O LIG 1 7.791 1.622 -1.662 0.00 0.00 -0.274 OA ATOM 35 N LIG 1 7.033 1.755 0.431 0.00 0.00 -0.302 N ATOM 36 H LIG 1 7.231 2.754 0.309 0.00 0.00 +0.150 HD ATOM 37 C LIG 1 6.593 1.357 1.766 0.00 0.00 +0.159 C ATOM 38 C LIG 1 5.423 2.149 2.432 0.00 0.00 +0.234 C ATOM 39 O LIG 1 5.194 1.965 3.629 0.00 0.00 -0.274 OA ATOM 40 N LIG 1 4.557 2.938 1.747 0.00 0.00 -0.305 N ATOM 41 H LIG 1 3.949 3.463 2.369 0.00 0.00 +0.149 HD ATOM 42 C LIG 1 4.449 3.278 0.341 0.00 0.00 +0.200 C ATOM 43 C LIG 1 5.352 4.467 -0.013 0.00 0.00 +0.231 C ATOM 44 O LIG 1 6.583 4.345 -0.049 0.00 0.00 -0.274 OA ATOM 45 N LIG 1 4.818 5.698 -0.245 0.00 0.00 -0.305 N ATOM 46 H LIG 1 5.518 6.426 -0.345 0.00 0.00 +0.149 HD ATOM 47 C LIG 1 3.427 6.122 -0.169 0.00 0.00 +0.200 C ATOM 48 C LIG 1 2.989 6.394 1.274 0.00 0.00 +0.231 C ATOM 49 O LIG 1 3.604 5.941 2.240 0.00 0.00 -0.274 OA ATOM 50 N LIG 1 1.864 7.134 1.482 0.00 0.00 -0.302 N ATOM 51 H LIG 1 1.667 7.323 2.465 0.00 0.00 +0.150 HD ATOM 52 C LIG 1 0.876 7.620 0.511 0.00 0.00 +0.168 C ATOM 53 C LIG 1 -0.446 6.841 0.601 0.00 0.00 +0.101 C ATOM 54 S LIG 1 -0.270 5.045 0.281 0.00 0.00 -0.149 S ATOM 55 C LIG 1 -2.038 4.571 0.187 0.00 0.00 +0.164 C ATOM 56 C LIG 1 -2.817 4.819 1.476 0.00 0.00 +0.223 C ATOM 57 O LIG 1 -2.393 5.461 2.434 0.00 0.00 -0.275 OA ATOM 58 N LIG 1 -4.126 4.407 1.564 0.00 0.00 -0.303 N ATOM 59 H LIG 1 -4.482 4.667 2.480 0.00 0.00 +0.149 HD ATOM 60 C LIG 1 -5.131 4.516 0.489 0.00 0.00 +0.163 C ATOM 61 C LIG 1 -5.023 3.338 -0.511 0.00 0.00 +0.234 C ATOM 62 O LIG 1 -4.481 3.486 -1.609 0.00 0.00 -0.274 OA ATOM 63 C LIG 1 2.456 -4.276 2.825 0.00 0.00 +0.109 C ATOM 64 N LIG 1 -5.488 2.095 -0.155 0.00 0.00 -0.302 N ATOM 65 H LIG 1 -5.442 1.426 -0.922 0.00 0.00 +0.150 HD ENDROOT BRANCH 52 66 ATOM 66 C LIG 1 0.576 9.104 0.811 0.00 0.00 +0.232 C ATOM 67 O LIG 1 0.940 9.676 1.836 0.00 0.00 -0.274 OA ATOM 68 N LIG 1 -0.169 9.776 -0.123 0.00 0.00 -0.328 N ATOM 69 H LIG 1 -0.428 10.732 0.093 0.00 0.00 +0.145 HD ATOM 70 H LIG 1 -0.606 9.341 -0.923 0.00 0.00 +0.145 HD ENDBRANCH 52 66 BRANCH 37 71 ATOM 71 C LIG 1 7.798 1.331 2.742 0.00 0.00 +0.033 C BRANCH 71 72 ATOM 72 C LIG 1 8.423 2.712 3.001 0.00 0.00 +0.023 C BRANCH 72 73 ATOM 73 C LIG 1 9.586 3.024 2.059 0.00 0.00 +0.115 C BRANCH 73 74 ATOM 74 N LIG 1 9.879 4.446 2.101 0.00 0.00 -0.356 N ATOM 75 H LIG 1 10.038 4.782 3.047 0.00 0.00 +0.162 HD BRANCH 74 76 ATOM 76 C LIG 1 10.780 5.019 1.271 0.00 0.00 +0.188 C ATOM 77 N LIG 1 11.646 5.851 1.732 0.00 0.00 -0.269 NA ATOM 78 H LIG 1 12.254 6.162 0.971 0.00 0.00 +0.190 HD BRANCH 76 79 ATOM 79 N LIG 1 10.696 4.661 -0.022 0.00 0.00 -0.370 N ATOM 80 H LIG 1 9.741 4.535 -0.337 0.00 0.00 +0.159 HD ATOM 81 H LIG 1 11.237 5.210 -0.680 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 -5.085 5.899 -0.210 0.00 0.00 +0.067 C BRANCH 82 83 ATOM 83 C LIG 1 -6.456 6.433 -0.555 0.00 0.00 -0.045 A ATOM 84 C LIG 1 -7.159 7.207 0.376 0.00 0.00 +0.007 A ATOM 85 C LIG 1 -8.432 7.693 0.071 0.00 0.00 +0.045 A ATOM 86 C LIG 1 -8.991 7.423 -1.173 0.00 0.00 +0.117 A ATOM 87 C LIG 1 -8.302 6.664 -2.112 0.00 0.00 +0.045 A ATOM 88 C LIG 1 -7.033 6.169 -1.803 0.00 0.00 +0.007 A BRANCH 86 89 ATOM 89 O LIG 1 -10.234 7.920 -1.428 0.00 0.00 -0.507 OA ATOM 90 H LIG 1 -10.493 7.674 -2.333 0.00 0.00 +0.292 HD ENDBRANCH 86 89 ENDBRANCH 82 83 ENDBRANCH 60 82 BRANCH 27 91 ATOM 91 C LIG 1 4.953 -3.818 -2.702 0.00 0.00 +0.032 C BRANCH 91 92 ATOM 92 C LIG 1 6.397 -4.179 -3.078 0.00 0.00 +0.003 C BRANCH 92 93 ATOM 93 C LIG 1 6.469 -5.141 -4.270 0.00 0.00 +0.015 C BRANCH 93 94 ATOM 94 C LIG 1 5.895 -6.524 -3.977 0.00 0.00 +0.077 C BRANCH 94 95 ATOM 95 N LIG 1 5.889 -7.320 -5.198 0.00 0.00 -0.330 NA ATOM 96 H LIG 1 6.830 -7.387 -5.588 0.00 0.00 +0.118 HD ATOM 97 H LIG 1 5.585 -8.271 -4.997 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 8.164 -1.333 -0.787 0.00 0.00 +0.152 C BRANCH 98 99 ATOM 99 C LIG 1 8.782 -1.511 0.573 0.00 0.00 +0.307 C ATOM 100 O LIG 1 9.982 -1.445 0.773 0.00 0.00 -0.251 OA BRANCH 99 101 ATOM 101 O LIG 1 7.935 -1.886 1.554 0.00 0.00 -0.481 OA ATOM 102 H LIG 1 7.014 -2.112 1.327 0.00 0.00 +0.295 HD ENDBRANCH 99 101 ENDBRANCH 98 99 ENDBRANCH 32 98 BRANCH 16 103 ATOM 103 C LIG 1 0.708 -4.482 -1.062 0.00 0.00 +0.033 C BRANCH 103 104 ATOM 104 C LIG 1 0.584 -5.973 -0.705 0.00 0.00 +0.023 C BRANCH 104 105 ATOM 105 C LIG 1 -0.859 -6.462 -0.592 0.00 0.00 +0.115 C BRANCH 105 106 ATOM 106 N LIG 1 -0.952 -7.920 -0.537 0.00 0.00 -0.356 N ATOM 107 H LIG 1 -1.934 -8.144 -0.723 0.00 0.00 +0.162 HD BRANCH 106 108 ATOM 108 C LIG 1 -0.681 -8.567 0.620 0.00 0.00 +0.188 C ATOM 109 N LIG 1 -1.629 -9.091 1.303 0.00 0.00 -0.269 NA ATOM 110 H LIG 1 -1.248 -9.528 2.145 0.00 0.00 +0.190 HD BRANCH 108 111 ATOM 111 N LIG 1 0.627 -8.678 0.921 0.00 0.00 -0.370 N ATOM 112 H LIG 1 0.830 -9.447 1.545 0.00 0.00 +0.159 HD ATOM 113 H LIG 1 1.190 -8.740 0.082 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 -2.495 -3.040 -2.342 0.00 0.00 +0.068 C BRANCH 114 115 ATOM 115 C LIG 1 -3.801 -3.776 -2.498 0.00 0.00 -0.027 A ATOM 116 C LIG 1 -4.262 -4.653 -1.527 0.00 0.00 +0.114 A ATOM 117 N LIG 1 -5.434 -5.323 -1.609 0.00 0.00 -0.263 NA ATOM 118 C LIG 1 -6.168 -5.142 -2.726 0.00 0.00 +0.111 A ATOM 119 C LIG 1 -5.792 -4.294 -3.757 0.00 0.00 +0.020 A ATOM 120 C LIG 1 -4.589 -3.600 -3.635 0.00 0.00 +0.006 A ENDBRANCH 114 115 ENDBRANCH 11 114 BRANCH 6 121 ATOM 121 C LIG 1 -6.758 -1.836 -0.039 0.00 0.00 +0.033 C BRANCH 121 122 ATOM 122 C LIG 1 -7.435 -2.337 1.239 0.00 0.00 +0.023 C BRANCH 122 123 ATOM 123 C LIG 1 -6.811 -3.599 1.842 0.00 0.00 +0.115 C BRANCH 123 124 ATOM 124 N LIG 1 -7.230 -3.703 3.236 0.00 0.00 -0.356 N ATOM 125 H LIG 1 -7.093 -2.841 3.750 0.00 0.00 +0.162 HD BRANCH 124 126 ATOM 126 C LIG 1 -7.010 -4.836 3.940 0.00 0.00 +0.188 C ATOM 127 N LIG 1 -6.779 -5.993 3.429 0.00 0.00 -0.269 NA ATOM 128 H LIG 1 -6.660 -6.647 4.207 0.00 0.00 +0.190 HD BRANCH 126 129 ATOM 129 N LIG 1 -7.138 -4.671 5.272 0.00 0.00 -0.370 N ATOM 130 H LIG 1 -8.108 -4.440 5.481 0.00 0.00 +0.159 HD ATOM 131 H LIG 1 -6.627 -3.855 5.579 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 -7.669 1.576 1.050 0.00 0.00 +0.034 C BRANCH 132 134 ATOM 133 C LIG 1 -8.688 3.072 -0.719 0.00 0.00 +0.007 C ATOM 134 C LIG 1 -8.383 1.631 -0.314 0.00 0.00 -0.015 C ATOM 135 C LIG 1 -9.703 0.858 -0.247 0.00 0.00 +0.007 C ENDBRANCH 132 134 ENDBRANCH 1 132 TORSDOF 34