REMARK Name = BDB061538 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -4.499 0.797 0.039 0.00 0.00 +0.159 C ATOM 2 C LIG 1 -5.150 -0.315 -0.810 0.00 0.00 +0.234 C ATOM 3 O LIG 1 -6.045 -0.069 -1.622 0.00 0.00 -0.274 OA ATOM 4 N LIG 1 -4.634 -1.580 -0.746 0.00 0.00 -0.302 N ATOM 5 H LIG 1 -5.045 -2.236 -1.410 0.00 0.00 +0.150 HD ATOM 6 C LIG 1 -3.636 -2.130 0.175 0.00 0.00 +0.159 C ATOM 7 C LIG 1 -3.010 -3.397 -0.453 0.00 0.00 +0.234 C ATOM 8 O LIG 1 -3.530 -3.965 -1.413 0.00 0.00 -0.274 OA ATOM 9 N LIG 1 -1.890 -3.947 0.109 0.00 0.00 -0.302 N ATOM 10 H LIG 1 -1.567 -4.748 -0.428 0.00 0.00 +0.150 HD ATOM 11 C LIG 1 -0.838 -3.221 0.822 0.00 0.00 +0.159 C ATOM 12 C LIG 1 0.276 -2.818 -0.173 0.00 0.00 +0.234 C ATOM 13 O LIG 1 0.959 -1.806 -0.019 0.00 0.00 -0.274 OA ATOM 14 N LIG 1 0.566 -3.801 -1.101 0.00 0.00 -0.302 N ATOM 15 H LIG 1 0.048 -3.655 -1.978 0.00 0.00 +0.150 HD ATOM 16 C LIG 1 1.970 -4.110 -1.402 0.00 0.00 +0.159 C ATOM 17 C LIG 1 2.299 -3.942 -2.902 0.00 0.00 +0.237 C ATOM 18 O LIG 1 1.384 -3.832 -3.724 0.00 0.00 -0.274 OA ATOM 19 N LIG 1 3.623 -4.025 -3.278 0.00 0.00 -0.288 N ATOM 20 C LIG 1 4.814 -3.920 -2.435 0.00 0.00 +0.162 C ATOM 21 C LIG 1 5.745 -4.937 -3.089 0.00 0.00 +0.033 C ATOM 22 C LIG 1 5.444 -4.788 -4.587 0.00 0.00 +0.021 C ATOM 23 C LIG 1 5.518 -2.538 -2.480 0.00 0.00 +0.234 C ATOM 24 O LIG 1 5.677 -1.910 -3.523 0.00 0.00 -0.274 OA ATOM 25 N LIG 1 6.154 -2.102 -1.339 0.00 0.00 -0.300 N ATOM 26 H LIG 1 6.687 -1.268 -1.596 0.00 0.00 +0.150 HD ATOM 27 C LIG 1 5.410 -1.907 -0.075 0.00 0.00 +0.187 C ATOM 28 C LIG 1 5.518 -0.393 0.234 0.00 0.00 +0.236 C ATOM 29 O LIG 1 4.753 0.420 -0.279 0.00 0.00 -0.274 OA ATOM 30 N LIG 1 6.636 0.015 0.921 0.00 0.00 -0.302 N ATOM 31 H LIG 1 7.236 -0.641 1.410 0.00 0.00 +0.150 HD ATOM 32 C LIG 1 7.013 1.429 0.962 0.00 0.00 +0.168 C ATOM 33 C LIG 1 7.628 1.760 -0.418 0.00 0.00 +0.234 C ATOM 34 O LIG 1 8.251 0.905 -1.059 0.00 0.00 -0.274 OA ATOM 35 N LIG 1 7.604 3.042 -0.881 0.00 0.00 -0.303 N ATOM 36 H LIG 1 8.008 3.116 -1.816 0.00 0.00 +0.149 HD ATOM 37 C LIG 1 6.604 4.073 -0.587 0.00 0.00 +0.156 C ATOM 38 C LIG 1 7.194 5.110 0.363 0.00 0.00 +0.038 C ATOM 39 C LIG 1 6.216 4.732 -1.932 0.00 0.00 +0.233 C ATOM 40 O LIG 1 7.001 4.743 -2.884 0.00 0.00 -0.274 OA ATOM 41 N LIG 1 5.019 5.368 -2.045 0.00 0.00 -0.305 N ATOM 42 H LIG 1 4.798 5.729 -2.971 0.00 0.00 +0.149 HD ATOM 43 C LIG 1 4.010 5.562 -1.011 0.00 0.00 +0.200 C ATOM 44 C LIG 1 2.896 6.479 -1.522 0.00 0.00 +0.231 C ATOM 45 O LIG 1 2.649 6.591 -2.725 0.00 0.00 -0.274 OA ATOM 46 N LIG 1 2.132 7.163 -0.621 0.00 0.00 -0.305 N ATOM 47 H LIG 1 1.378 7.684 -1.055 0.00 0.00 +0.149 HD ATOM 48 C LIG 1 2.435 7.399 0.778 0.00 0.00 +0.200 C ATOM 49 C LIG 1 2.119 6.181 1.646 0.00 0.00 +0.231 C ATOM 50 O LIG 1 3.009 5.383 1.953 0.00 0.00 -0.274 OA ATOM 51 N LIG 1 0.836 5.909 2.003 0.00 0.00 -0.302 N ATOM 52 H LIG 1 0.776 5.122 2.644 0.00 0.00 +0.150 HD ATOM 53 C LIG 1 -0.344 6.778 1.953 0.00 0.00 +0.168 C ATOM 54 C LIG 1 -1.499 6.126 1.180 0.00 0.00 +0.101 C ATOM 55 S LIG 1 -1.241 6.293 -0.629 0.00 0.00 -0.149 S ATOM 56 C LIG 1 -2.289 4.911 -1.217 0.00 0.00 +0.164 C ATOM 57 C LIG 1 -3.768 5.073 -0.881 0.00 0.00 +0.223 C ATOM 58 O LIG 1 -4.203 5.982 -0.163 0.00 0.00 -0.275 OA ATOM 59 N LIG 1 -4.661 4.125 -1.298 0.00 0.00 -0.303 N ATOM 60 H LIG 1 -5.614 4.413 -1.107 0.00 0.00 +0.149 HD ATOM 61 C LIG 1 -4.522 3.031 -2.274 0.00 0.00 +0.163 C ATOM 62 C LIG 1 -3.367 2.090 -1.895 0.00 0.00 +0.234 C ATOM 63 O LIG 1 -2.323 2.051 -2.556 0.00 0.00 -0.274 OA ATOM 64 C LIG 1 3.989 -4.316 -4.655 0.00 0.00 +0.109 C ATOM 65 N LIG 1 -3.389 1.327 -0.762 0.00 0.00 -0.302 N ATOM 66 H LIG 1 -2.531 0.784 -0.722 0.00 0.00 +0.150 HD ENDROOT BRANCH 53 67 ATOM 67 C LIG 1 -0.798 7.065 3.398 0.00 0.00 +0.232 C ATOM 68 O LIG 1 -0.398 6.435 4.375 0.00 0.00 -0.274 OA ATOM 69 N LIG 1 -1.689 8.086 3.559 0.00 0.00 -0.328 N ATOM 70 H LIG 1 -2.051 8.234 4.495 0.00 0.00 +0.145 HD ATOM 71 H LIG 1 -2.156 8.551 2.791 0.00 0.00 +0.145 HD ENDBRANCH 53 67 BRANCH 27 72 ATOM 72 C LIG 1 5.915 -2.832 1.046 0.00 0.00 +0.141 C ATOM 73 C LIG 1 5.042 -2.752 2.291 0.00 0.00 +0.040 C BRANCH 72 74 ATOM 74 O LIG 1 5.906 -4.199 0.603 0.00 0.00 -0.390 OA ATOM 75 H LIG 1 6.615 -4.264 -0.065 0.00 0.00 +0.210 HD ENDBRANCH 72 74 ENDBRANCH 27 72 BRANCH 61 76 ATOM 76 C LIG 1 -4.388 3.515 -3.730 0.00 0.00 +0.067 C BRANCH 76 77 ATOM 77 C LIG 1 -5.560 4.355 -4.190 0.00 0.00 -0.045 A ATOM 78 C LIG 1 -5.533 5.748 -4.033 0.00 0.00 +0.007 A ATOM 79 C LIG 1 -6.626 6.526 -4.422 0.00 0.00 +0.045 A ATOM 80 C LIG 1 -7.740 5.914 -4.986 0.00 0.00 +0.117 A ATOM 81 C LIG 1 -7.788 4.535 -5.153 0.00 0.00 +0.045 A ATOM 82 C LIG 1 -6.702 3.751 -4.748 0.00 0.00 +0.007 A BRANCH 80 83 ATOM 83 O LIG 1 -8.779 6.714 -5.370 0.00 0.00 -0.507 OA ATOM 84 H LIG 1 -9.351 6.189 -5.951 0.00 0.00 +0.292 HD ENDBRANCH 80 83 ENDBRANCH 76 77 ENDBRANCH 61 76 BRANCH 32 85 ATOM 85 C LIG 1 8.091 1.713 2.016 0.00 0.00 +0.127 C BRANCH 85 86 ATOM 86 C LIG 1 7.556 1.646 3.427 0.00 0.00 +0.213 C ATOM 87 O LIG 1 6.568 1.004 3.761 0.00 0.00 -0.276 OA ATOM 88 N LIG 1 8.311 2.311 4.351 0.00 0.00 -0.329 N ATOM 89 H LIG 1 8.026 2.247 5.319 0.00 0.00 +0.145 HD ATOM 90 H LIG 1 9.216 2.711 4.145 0.00 0.00 +0.145 HD ENDBRANCH 85 86 ENDBRANCH 32 85 BRANCH 16 91 ATOM 91 C LIG 1 2.284 -5.532 -0.891 0.00 0.00 +0.032 C BRANCH 91 92 ATOM 92 C LIG 1 1.208 -6.618 -1.093 0.00 0.00 +0.003 C BRANCH 92 93 ATOM 93 C LIG 1 0.862 -6.910 -2.554 0.00 0.00 +0.015 C BRANCH 93 94 ATOM 94 C LIG 1 -0.120 -8.071 -2.731 0.00 0.00 +0.077 C BRANCH 94 95 ATOM 95 N LIG 1 0.421 -9.354 -2.304 0.00 0.00 -0.330 NA ATOM 96 H LIG 1 0.558 -9.356 -1.297 0.00 0.00 +0.118 HD ATOM 97 H LIG 1 1.349 -9.492 -2.710 0.00 0.00 +0.118 HD ENDBRANCH 94 95 ENDBRANCH 93 94 ENDBRANCH 92 93 ENDBRANCH 91 92 ENDBRANCH 16 91 BRANCH 11 98 ATOM 98 C LIG 1 -0.163 -4.088 1.909 0.00 0.00 +0.034 C BRANCH 98 99 ATOM 99 C LIG 1 -1.011 -4.325 3.171 0.00 0.00 -0.015 C ATOM 100 C LIG 1 -1.999 -5.479 2.993 0.00 0.00 +0.007 C ATOM 101 C LIG 1 -0.092 -4.638 4.360 0.00 0.00 +0.007 C ENDBRANCH 98 99 ENDBRANCH 11 98 BRANCH 6 102 ATOM 102 C LIG 1 -4.251 -2.425 1.554 0.00 0.00 +0.033 C BRANCH 102 103 ATOM 103 C LIG 1 -5.367 -3.485 1.528 0.00 0.00 +0.023 C BRANCH 103 104 ATOM 104 C LIG 1 -6.120 -3.579 2.859 0.00 0.00 +0.115 C BRANCH 104 105 ATOM 105 N LIG 1 -5.280 -4.172 3.887 0.00 0.00 -0.356 N ATOM 106 H LIG 1 -4.390 -3.685 3.993 0.00 0.00 +0.162 HD BRANCH 105 107 ATOM 107 C LIG 1 -5.740 -4.403 5.139 0.00 0.00 +0.188 C ATOM 108 N LIG 1 -5.039 -4.039 6.150 0.00 0.00 -0.269 NA ATOM 109 H LIG 1 -5.538 -4.274 7.013 0.00 0.00 +0.190 HD BRANCH 107 110 ATOM 110 N LIG 1 -6.918 -5.041 5.222 0.00 0.00 -0.370 N ATOM 111 H LIG 1 -7.099 -5.679 4.446 0.00 0.00 +0.159 HD ATOM 112 H LIG 1 -7.125 -5.471 6.118 0.00 0.00 +0.159 HD ENDBRANCH 107 110 ENDBRANCH 105 107 ENDBRANCH 104 105 ENDBRANCH 103 104 ENDBRANCH 102 103 ENDBRANCH 6 102 BRANCH 1 113 ATOM 113 C LIG 1 -5.485 1.836 0.593 0.00 0.00 +0.034 C BRANCH 113 115 ATOM 114 C LIG 1 -7.324 0.363 1.604 0.00 0.00 +0.007 C ATOM 115 C LIG 1 -6.221 1.387 1.877 0.00 0.00 -0.015 C ATOM 116 C LIG 1 -6.822 2.610 2.576 0.00 0.00 +0.007 C ENDBRANCH 113 115 ENDBRANCH 1 113 TORSDOF 23