REMARK Name = BDB061500 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -4.838 2.806 -1.806 0.00 0.00 +0.159 C ATOM 2 C LIG 1 -4.273 2.250 -3.124 0.00 0.00 +0.234 C ATOM 3 O LIG 1 -4.082 3.004 -4.087 0.00 0.00 -0.274 OA ATOM 4 N LIG 1 -3.930 0.943 -3.264 0.00 0.00 -0.302 N ATOM 5 H LIG 1 -3.370 0.820 -4.103 0.00 0.00 +0.150 HD ATOM 6 C LIG 1 -3.759 -0.100 -2.237 0.00 0.00 +0.159 C ATOM 7 C LIG 1 -2.343 0.033 -1.635 0.00 0.00 +0.234 C ATOM 8 O LIG 1 -1.447 0.580 -2.285 0.00 0.00 -0.274 OA ATOM 9 N LIG 1 -2.007 -0.429 -0.403 0.00 0.00 -0.302 N ATOM 10 H LIG 1 -0.997 -0.360 -0.292 0.00 0.00 +0.150 HD ATOM 11 C LIG 1 -2.675 -1.228 0.646 0.00 0.00 +0.163 C ATOM 12 C LIG 1 -2.500 -2.726 0.350 0.00 0.00 +0.234 C ATOM 13 O LIG 1 -3.319 -3.371 -0.310 0.00 0.00 -0.274 OA ATOM 14 N LIG 1 -1.365 -3.357 0.755 0.00 0.00 -0.302 N ATOM 15 H LIG 1 -1.321 -4.312 0.431 0.00 0.00 +0.150 HD ATOM 16 C LIG 1 -0.341 -2.932 1.711 0.00 0.00 +0.159 C ATOM 17 C LIG 1 1.044 -3.573 1.460 0.00 0.00 +0.237 C ATOM 18 O LIG 1 2.015 -3.372 2.189 0.00 0.00 -0.274 OA ATOM 19 N LIG 1 1.145 -4.290 0.267 0.00 0.00 -0.288 N ATOM 20 C LIG 1 2.293 -3.959 -0.578 0.00 0.00 +0.162 C ATOM 21 C LIG 1 2.489 -5.196 -1.468 0.00 0.00 +0.033 C ATOM 22 C LIG 1 1.447 -6.213 -1.002 0.00 0.00 +0.021 C ATOM 23 C LIG 1 2.038 -2.658 -1.378 0.00 0.00 +0.234 C ATOM 24 O LIG 1 1.031 -1.964 -1.202 0.00 0.00 -0.274 OA ATOM 25 N LIG 1 2.971 -2.231 -2.284 0.00 0.00 -0.302 N ATOM 26 H LIG 1 2.716 -1.343 -2.713 0.00 0.00 +0.150 HD ATOM 27 C LIG 1 4.403 -2.533 -2.305 0.00 0.00 +0.159 C ATOM 28 C LIG 1 5.222 -1.224 -2.268 0.00 0.00 +0.234 C ATOM 29 O LIG 1 4.789 -0.172 -2.747 0.00 0.00 -0.274 OA ATOM 30 N LIG 1 6.482 -1.246 -1.730 0.00 0.00 -0.302 N ATOM 31 H LIG 1 6.991 -0.378 -1.905 0.00 0.00 +0.150 HD ATOM 32 C LIG 1 6.822 -1.914 -0.464 0.00 0.00 +0.169 C ATOM 33 C LIG 1 7.853 -1.047 0.286 0.00 0.00 +0.234 C ATOM 34 O LIG 1 9.031 -1.395 0.379 0.00 0.00 -0.274 OA ATOM 35 N LIG 1 7.473 0.141 0.848 0.00 0.00 -0.302 N ATOM 36 H LIG 1 8.288 0.619 1.231 0.00 0.00 +0.150 HD ATOM 37 C LIG 1 6.269 0.956 0.578 0.00 0.00 +0.159 C ATOM 38 C LIG 1 6.495 1.771 -0.725 0.00 0.00 +0.234 C ATOM 39 O LIG 1 7.535 1.671 -1.387 0.00 0.00 -0.274 OA ATOM 40 N LIG 1 5.538 2.608 -1.211 0.00 0.00 -0.305 N ATOM 41 H LIG 1 5.780 2.942 -2.141 0.00 0.00 +0.149 HD ATOM 42 C LIG 1 4.113 2.598 -0.905 0.00 0.00 +0.200 C ATOM 43 C LIG 1 3.368 3.541 -1.861 0.00 0.00 +0.231 C ATOM 44 O LIG 1 2.606 3.123 -2.731 0.00 0.00 -0.274 OA ATOM 45 N LIG 1 3.541 4.894 -1.747 0.00 0.00 -0.305 N ATOM 46 H LIG 1 3.067 5.425 -2.470 0.00 0.00 +0.149 HD ATOM 47 C LIG 1 4.385 5.625 -0.823 0.00 0.00 +0.200 C ATOM 48 C LIG 1 3.899 5.769 0.621 0.00 0.00 +0.231 C ATOM 49 O LIG 1 4.715 5.836 1.546 0.00 0.00 -0.274 OA ATOM 50 N LIG 1 2.590 5.968 0.933 0.00 0.00 -0.302 N ATOM 51 H LIG 1 2.449 6.026 1.936 0.00 0.00 +0.150 HD ATOM 52 C LIG 1 1.383 5.815 0.106 0.00 0.00 +0.168 C ATOM 53 C LIG 1 0.107 5.977 0.953 0.00 0.00 +0.101 C ATOM 54 S LIG 1 -0.237 4.462 1.914 0.00 0.00 -0.149 S ATOM 55 C LIG 1 -1.875 4.927 2.568 0.00 0.00 +0.164 C ATOM 56 C LIG 1 -2.728 3.683 2.761 0.00 0.00 +0.223 C ATOM 57 O LIG 1 -2.513 2.913 3.707 0.00 0.00 -0.275 OA ATOM 58 N LIG 1 -3.748 3.355 1.915 0.00 0.00 -0.303 N ATOM 59 H LIG 1 -4.236 2.543 2.283 0.00 0.00 +0.149 HD ATOM 60 C LIG 1 -4.533 4.180 0.978 0.00 0.00 +0.163 C ATOM 61 C LIG 1 -3.755 4.579 -0.294 0.00 0.00 +0.234 C ATOM 62 O LIG 1 -2.982 5.538 -0.311 0.00 0.00 -0.274 OA ATOM 63 C LIG 1 1.055 -5.729 0.370 0.00 0.00 +0.109 C ATOM 64 N LIG 1 -3.847 3.825 -1.420 0.00 0.00 -0.302 N ATOM 65 H LIG 1 -3.308 4.213 -2.195 0.00 0.00 +0.150 HD ENDROOT BRANCH 52 66 ATOM 66 C LIG 1 1.330 6.847 -1.042 0.00 0.00 +0.232 C ATOM 67 O LIG 1 2.040 7.844 -1.110 0.00 0.00 -0.274 OA ATOM 68 N LIG 1 0.443 6.559 -2.041 0.00 0.00 -0.328 N ATOM 69 H LIG 1 0.355 7.199 -2.820 0.00 0.00 +0.145 HD ATOM 70 H LIG 1 -0.159 5.741 -2.038 0.00 0.00 +0.145 HD ENDBRANCH 52 66 BRANCH 60 71 ATOM 71 C LIG 1 -5.184 5.428 1.611 0.00 0.00 +0.067 C BRANCH 71 72 ATOM 72 C LIG 1 -6.235 5.080 2.642 0.00 0.00 -0.042 A ATOM 73 C LIG 1 -7.553 4.821 2.254 0.00 0.00 +0.023 A ATOM 74 C LIG 1 -8.480 4.478 3.232 0.00 0.00 +0.111 A ATOM 75 N LIG 1 -8.190 4.383 4.545 0.00 0.00 -0.263 NA ATOM 76 C LIG 1 -6.915 4.639 4.901 0.00 0.00 +0.111 A ATOM 77 C LIG 1 -5.912 4.987 4.005 0.00 0.00 +0.023 A ENDBRANCH 71 72 ENDBRANCH 60 71 BRANCH 37 78 ATOM 78 C LIG 1 5.939 1.800 1.818 0.00 0.00 +0.033 C BRANCH 78 79 ATOM 79 C LIG 1 6.638 3.158 1.968 0.00 0.00 +0.023 C BRANCH 79 80 ATOM 80 C LIG 1 8.162 3.161 1.938 0.00 0.00 +0.115 C BRANCH 80 81 ATOM 81 N LIG 1 8.704 2.372 3.022 0.00 0.00 -0.356 N ATOM 82 H LIG 1 8.070 1.715 3.471 0.00 0.00 +0.162 HD BRANCH 81 83 ATOM 83 C LIG 1 9.970 1.909 3.083 0.00 0.00 +0.188 C ATOM 84 N LIG 1 10.207 0.811 3.703 0.00 0.00 -0.269 NA ATOM 85 H LIG 1 11.199 0.571 3.608 0.00 0.00 +0.190 HD BRANCH 83 86 ATOM 86 N LIG 1 10.906 2.632 2.446 0.00 0.00 -0.370 N ATOM 87 H LIG 1 10.747 3.629 2.534 0.00 0.00 +0.159 HD ATOM 88 H LIG 1 11.861 2.390 2.677 0.00 0.00 +0.159 HD ENDBRANCH 83 86 ENDBRANCH 81 83 ENDBRANCH 80 81 ENDBRANCH 79 80 ENDBRANCH 78 79 ENDBRANCH 37 78 BRANCH 27 89 ATOM 89 C LIG 1 4.817 -3.440 -3.476 0.00 0.00 +0.032 C BRANCH 89 90 ATOM 90 C LIG 1 4.171 -3.175 -4.848 0.00 0.00 +0.003 C BRANCH 90 91 ATOM 91 C LIG 1 4.579 -1.908 -5.603 0.00 0.00 +0.015 C BRANCH 91 92 ATOM 92 C LIG 1 6.032 -1.878 -6.074 0.00 0.00 +0.077 C BRANCH 92 93 ATOM 93 N LIG 1 6.968 -1.633 -4.987 0.00 0.00 -0.330 NA ATOM 94 H LIG 1 7.922 -1.674 -5.348 0.00 0.00 +0.118 HD ATOM 95 H LIG 1 6.840 -0.684 -4.643 0.00 0.00 +0.118 HD ENDBRANCH 92 93 ENDBRANCH 91 92 ENDBRANCH 90 91 ENDBRANCH 89 90 ENDBRANCH 27 89 BRANCH 32 96 ATOM 96 C LIG 1 7.392 -3.314 -0.703 0.00 0.00 +0.152 C BRANCH 96 97 ATOM 97 C LIG 1 7.576 -4.082 0.578 0.00 0.00 +0.307 C ATOM 98 O LIG 1 8.352 -5.013 0.740 0.00 0.00 -0.251 OA BRANCH 97 99 ATOM 99 O LIG 1 6.710 -3.752 1.550 0.00 0.00 -0.481 OA ATOM 100 H LIG 1 6.984 -4.317 2.305 0.00 0.00 +0.295 HD ENDBRANCH 97 99 ENDBRANCH 96 97 ENDBRANCH 32 96 BRANCH 16 101 ATOM 101 C LIG 1 -0.799 -3.135 3.163 0.00 0.00 +0.033 C BRANCH 101 102 ATOM 102 C LIG 1 -1.321 -4.545 3.446 0.00 0.00 +0.023 C BRANCH 102 103 ATOM 103 C LIG 1 -1.728 -4.703 4.908 0.00 0.00 +0.115 C BRANCH 103 104 ATOM 104 N LIG 1 -2.509 -5.921 5.107 0.00 0.00 -0.356 N ATOM 105 H LIG 1 -3.246 -5.737 5.787 0.00 0.00 +0.162 HD BRANCH 104 106 ATOM 106 C LIG 1 -1.939 -7.084 5.486 0.00 0.00 +0.188 C ATOM 107 N LIG 1 -2.332 -7.679 6.551 0.00 0.00 -0.269 NA ATOM 108 H LIG 1 -1.799 -8.543 6.688 0.00 0.00 +0.190 HD BRANCH 106 109 ATOM 109 N LIG 1 -0.998 -7.566 4.654 0.00 0.00 -0.370 N ATOM 110 H LIG 1 -0.789 -8.550 4.785 0.00 0.00 +0.159 HD ATOM 111 H LIG 1 -1.238 -7.376 3.689 0.00 0.00 +0.159 HD ENDBRANCH 106 109 ENDBRANCH 104 106 ENDBRANCH 103 104 ENDBRANCH 102 103 ENDBRANCH 101 102 ENDBRANCH 16 101 BRANCH 11 112 ATOM 112 C LIG 1 -4.148 -0.878 0.939 0.00 0.00 +0.067 C BRANCH 112 113 ATOM 113 C LIG 1 -4.556 -1.352 2.322 0.00 0.00 -0.045 A ATOM 114 C LIG 1 -5.096 -2.635 2.498 0.00 0.00 +0.004 A ATOM 115 C LIG 1 -5.413 -3.100 3.773 0.00 0.00 +0.000 A ATOM 116 C LIG 1 -5.198 -2.290 4.888 0.00 0.00 +0.000 A ATOM 117 C LIG 1 -4.667 -1.007 4.723 0.00 0.00 +0.000 A ATOM 118 C LIG 1 -4.341 -0.541 3.448 0.00 0.00 +0.004 A ENDBRANCH 112 113 ENDBRANCH 11 112 BRANCH 6 119 ATOM 119 C LIG 1 -3.916 -1.472 -2.898 0.00 0.00 +0.033 C BRANCH 119 120 ATOM 120 C LIG 1 -5.356 -1.761 -3.334 0.00 0.00 +0.023 C BRANCH 120 121 ATOM 121 C LIG 1 -5.514 -3.207 -3.802 0.00 0.00 +0.115 C BRANCH 121 122 ATOM 122 N LIG 1 -6.850 -3.418 -4.333 0.00 0.00 -0.356 N ATOM 123 H LIG 1 -7.020 -2.866 -5.166 0.00 0.00 +0.162 HD BRANCH 122 124 ATOM 124 C LIG 1 -7.965 -3.543 -3.582 0.00 0.00 +0.188 C ATOM 125 N LIG 1 -8.059 -3.789 -2.331 0.00 0.00 -0.269 NA ATOM 126 H LIG 1 -7.125 -3.905 -1.940 0.00 0.00 +0.190 HD BRANCH 124 127 ATOM 127 N LIG 1 -9.080 -3.428 -4.328 0.00 0.00 -0.370 N ATOM 128 H LIG 1 -9.884 -3.705 -3.771 0.00 0.00 +0.159 HD ATOM 129 H LIG 1 -9.050 -3.977 -5.177 0.00 0.00 +0.159 HD ENDBRANCH 124 127 ENDBRANCH 122 124 ENDBRANCH 121 122 ENDBRANCH 120 121 ENDBRANCH 119 120 ENDBRANCH 6 119 BRANCH 1 130 ATOM 130 C LIG 1 -6.208 3.474 -2.040 0.00 0.00 +0.034 C BRANCH 130 132 ATOM 131 C LIG 1 -7.440 1.688 -3.399 0.00 0.00 +0.007 C ATOM 132 C LIG 1 -7.433 2.548 -2.139 0.00 0.00 -0.015 C ATOM 133 C LIG 1 -7.631 1.683 -0.893 0.00 0.00 +0.007 C ENDBRANCH 130 132 ENDBRANCH 1 130 TORSDOF 33