REMARK Name = BDB063013 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.820 4.422 -0.451 0.00 0.00 +0.169 C ATOM 2 C LIG 1 -3.930 3.365 0.673 0.00 0.00 +0.235 C ATOM 3 O LIG 1 -2.996 3.093 1.424 0.00 0.00 -0.274 OA ATOM 4 N LIG 1 -5.059 2.584 0.593 0.00 0.00 -0.302 N ATOM 5 H LIG 1 -5.909 3.011 0.236 0.00 0.00 +0.150 HD ATOM 6 C LIG 1 -5.193 1.286 1.240 0.00 0.00 +0.163 C ATOM 7 C LIG 1 -6.295 0.576 0.450 0.00 0.00 +0.234 C ATOM 8 O LIG 1 -7.413 1.081 0.299 0.00 0.00 -0.274 OA ATOM 9 N LIG 1 -6.042 -0.576 -0.228 0.00 0.00 -0.302 N ATOM 10 H LIG 1 -6.915 -1.021 -0.497 0.00 0.00 +0.150 HD ATOM 11 C LIG 1 -4.848 -1.419 -0.260 0.00 0.00 +0.159 C ATOM 12 C LIG 1 -4.946 -2.494 0.837 0.00 0.00 +0.234 C ATOM 13 O LIG 1 -6.029 -2.865 1.296 0.00 0.00 -0.274 OA ATOM 14 N LIG 1 -3.803 -3.094 1.268 0.00 0.00 -0.303 N ATOM 15 H LIG 1 -3.966 -3.827 1.951 0.00 0.00 +0.149 HD ATOM 16 C LIG 1 -2.399 -2.704 1.084 0.00 0.00 +0.156 C ATOM 17 C LIG 1 -1.993 -1.778 2.221 0.00 0.00 +0.038 C ATOM 18 C LIG 1 -1.608 -4.013 1.100 0.00 0.00 +0.234 C ATOM 19 O LIG 1 -1.985 -4.964 1.788 0.00 0.00 -0.274 OA ATOM 20 N LIG 1 -0.481 -4.206 0.376 0.00 0.00 -0.302 N ATOM 21 H LIG 1 -0.220 -5.178 0.482 0.00 0.00 +0.150 HD ATOM 22 C LIG 1 0.623 -3.321 -0.027 0.00 0.00 +0.169 C ATOM 23 C LIG 1 0.312 -2.025 -0.796 0.00 0.00 +0.101 C ATOM 24 S LIG 1 -0.643 -2.179 -2.348 0.00 0.00 -0.154 S ATOM 25 C LIG 1 0.312 -1.081 -3.459 0.00 0.00 +0.104 C ATOM 26 C LIG 1 0.337 0.374 -3.046 0.00 0.00 -0.037 A ATOM 27 C LIG 1 1.320 0.841 -2.161 0.00 0.00 +0.009 A ATOM 28 C LIG 1 1.349 2.180 -1.737 0.00 0.00 -0.037 A ATOM 29 C LIG 1 2.288 2.579 -0.623 0.00 0.00 +0.104 C ATOM 30 S LIG 1 3.576 3.753 -1.124 0.00 0.00 -0.154 S ATOM 31 C LIG 1 5.095 2.980 -0.424 0.00 0.00 +0.101 C ATOM 32 C LIG 1 5.086 2.541 1.051 0.00 0.00 +0.169 C ATOM 33 N LIG 1 6.222 1.647 1.331 0.00 0.00 -0.302 N ATOM 34 H LIG 1 6.954 2.043 1.924 0.00 0.00 +0.150 HD ATOM 35 C LIG 1 6.364 0.311 1.109 0.00 0.00 +0.234 C ATOM 36 C LIG 1 5.257 -0.455 0.359 0.00 0.00 +0.159 C ATOM 37 N LIG 1 4.482 -1.187 1.369 0.00 0.00 -0.302 N ATOM 38 H LIG 1 3.806 -0.624 1.875 0.00 0.00 +0.150 HD ATOM 39 C LIG 1 4.809 -2.262 2.147 0.00 0.00 +0.234 C ATOM 40 C LIG 1 5.755 -3.373 1.659 0.00 0.00 +0.161 C ATOM 41 N LIG 1 5.108 -4.028 0.512 0.00 0.00 -0.302 N ATOM 42 H LIG 1 5.612 -3.966 -0.364 0.00 0.00 +0.150 HD ATOM 43 C LIG 1 3.941 -4.710 0.334 0.00 0.00 +0.234 C ATOM 44 C LIG 1 2.963 -5.009 1.487 0.00 0.00 +0.168 C ATOM 45 N LIG 1 2.248 -3.789 1.897 0.00 0.00 -0.302 N ATOM 46 H LIG 1 2.677 -3.310 2.687 0.00 0.00 +0.150 HD ATOM 47 O LIG 1 3.660 -4.989 -0.835 0.00 0.00 -0.274 OA ATOM 48 O LIG 1 4.215 -2.377 3.227 0.00 0.00 -0.274 OA ATOM 49 O LIG 1 7.331 -0.287 1.586 0.00 0.00 -0.274 OA ATOM 50 C LIG 1 0.440 3.090 -2.285 0.00 0.00 +0.009 A ATOM 51 C LIG 1 -0.533 2.669 -3.201 0.00 0.00 -0.037 A ATOM 52 C LIG 1 -1.476 3.654 -3.860 0.00 0.00 +0.104 C ATOM 53 S LIG 1 -2.287 4.873 -2.772 0.00 0.00 -0.154 S ATOM 54 C LIG 1 -0.580 1.307 -3.563 0.00 0.00 +0.009 A ATOM 55 C LIG 1 1.450 -2.924 1.213 0.00 0.00 +0.235 C ATOM 56 O LIG 1 1.401 -1.772 1.653 0.00 0.00 -0.274 OA ATOM 57 C LIG 1 -2.869 3.756 -1.460 0.00 0.00 +0.101 C ENDROOT BRANCH 1 59 ATOM 58 C LIG 1 -5.961 5.663 -0.498 0.00 0.00 +0.230 C ATOM 59 N LIG 1 -5.120 4.721 -1.057 0.00 0.00 -0.302 N ATOM 60 H LIG 1 -5.497 4.050 -1.719 0.00 0.00 +0.150 HD ATOM 61 O LIG 1 -5.628 6.354 0.468 0.00 0.00 -0.274 OA BRANCH 58 63 ATOM 62 C LIG 1 -7.441 5.612 -2.603 0.00 0.00 +0.033 C ATOM 63 C LIG 1 -7.399 5.699 -1.083 0.00 0.00 +0.135 C BRANCH 63 64 ATOM 64 N LIG 1 -8.076 6.955 -0.687 0.00 0.00 -0.320 NA ATOM 65 H LIG 1 -9.059 6.758 -0.511 0.00 0.00 +0.119 HD ATOM 66 H LIG 1 -7.679 7.241 0.220 0.00 0.00 +0.119 HD ENDBRANCH 63 64 ENDBRANCH 58 63 ENDBRANCH 1 59 BRANCH 32 67 ATOM 67 C LIG 1 5.187 3.738 2.027 0.00 0.00 +0.235 C ATOM 68 N LIG 1 4.176 4.672 1.893 0.00 0.00 -0.303 N ATOM 69 H LIG 1 3.764 4.741 0.962 0.00 0.00 +0.149 HD ATOM 70 O LIG 1 6.062 3.815 2.888 0.00 0.00 -0.274 OA BRANCH 68 71 ATOM 71 C LIG 1 4.251 5.947 2.606 0.00 0.00 +0.156 C ATOM 72 C LIG 1 2.842 6.517 2.766 0.00 0.00 +0.038 C BRANCH 71 73 ATOM 73 C LIG 1 5.163 6.895 1.797 0.00 0.00 +0.231 C ATOM 74 O LIG 1 5.748 6.570 0.766 0.00 0.00 -0.274 OA ATOM 75 N LIG 1 5.319 8.160 2.294 0.00 0.00 -0.328 N ATOM 76 H LIG 1 5.079 8.394 3.247 0.00 0.00 +0.145 HD ATOM 77 H LIG 1 5.996 8.744 1.822 0.00 0.00 +0.145 HD ENDBRANCH 71 73 ENDBRANCH 68 71 ENDBRANCH 32 67 BRANCH 40 78 ATOM 78 C LIG 1 6.208 -4.339 2.783 0.00 0.00 +0.012 C ATOM 79 C LIG 1 6.987 -5.527 2.217 0.00 0.00 +0.009 C ATOM 80 C LIG 1 7.098 -3.598 3.797 0.00 0.00 +0.009 C ENDBRANCH 40 78 BRANCH 6 81 ATOM 81 C LIG 1 -5.450 1.335 2.757 0.00 0.00 +0.067 C BRANCH 81 82 ATOM 82 C LIG 1 -6.603 2.190 3.222 0.00 0.00 -0.045 A ATOM 83 C LIG 1 -6.439 3.569 3.422 0.00 0.00 +0.004 A ATOM 84 C LIG 1 -7.517 4.354 3.848 0.00 0.00 +0.000 A ATOM 85 C LIG 1 -8.755 3.763 4.099 0.00 0.00 +0.000 A ATOM 86 C LIG 1 -8.922 2.392 3.909 0.00 0.00 +0.000 A ATOM 87 C LIG 1 -7.854 1.609 3.472 0.00 0.00 +0.004 A ENDBRANCH 81 82 ENDBRANCH 6 81 BRANCH 36 88 ATOM 88 C LIG 1 5.803 -1.270 -0.814 0.00 0.00 +0.033 C BRANCH 88 89 ATOM 89 C LIG 1 6.317 -0.388 -1.964 0.00 0.00 +0.023 C BRANCH 89 90 ATOM 90 C LIG 1 7.038 -1.214 -3.031 0.00 0.00 +0.115 C BRANCH 90 91 ATOM 91 N LIG 1 6.072 -2.043 -3.755 0.00 0.00 -0.356 N ATOM 92 H LIG 1 5.394 -1.466 -4.243 0.00 0.00 +0.162 HD BRANCH 91 93 ATOM 93 C LIG 1 6.494 -3.077 -4.527 0.00 0.00 +0.188 C ATOM 94 N LIG 1 6.131 -3.275 -5.741 0.00 0.00 -0.269 NA ATOM 95 H LIG 1 5.506 -2.526 -6.041 0.00 0.00 +0.190 HD BRANCH 93 96 ATOM 96 N LIG 1 7.289 -3.966 -3.919 0.00 0.00 -0.370 N ATOM 97 H LIG 1 6.955 -4.235 -3.006 0.00 0.00 +0.159 HD ATOM 98 H LIG 1 7.413 -4.776 -4.508 0.00 0.00 +0.159 HD ENDBRANCH 93 96 ENDBRANCH 91 93 ENDBRANCH 90 91 ENDBRANCH 89 90 ENDBRANCH 88 89 ENDBRANCH 36 88 BRANCH 11 99 ATOM 99 C LIG 1 -4.652 -2.072 -1.652 0.00 0.00 +0.032 C BRANCH 99 100 ATOM 100 C LIG 1 -5.919 -2.703 -2.242 0.00 0.00 +0.003 C BRANCH 100 101 ATOM 101 C LIG 1 -5.620 -3.398 -3.581 0.00 0.00 +0.015 C BRANCH 101 102 ATOM 102 C LIG 1 -6.870 -3.988 -4.244 0.00 0.00 +0.077 C BRANCH 102 103 ATOM 103 N LIG 1 -7.806 -2.954 -4.662 0.00 0.00 -0.330 NA ATOM 104 H LIG 1 -8.613 -3.387 -5.108 0.00 0.00 +0.118 HD ATOM 105 H LIG 1 -8.166 -2.465 -3.839 0.00 0.00 +0.118 HD ENDBRANCH 102 103 ENDBRANCH 101 102 ENDBRANCH 100 101 ENDBRANCH 99 100 ENDBRANCH 11 99 BRANCH 44 106 ATOM 106 C LIG 1 2.041 -6.177 1.169 0.00 0.00 +0.127 C BRANCH 106 107 ATOM 107 C LIG 1 2.759 -7.507 1.227 0.00 0.00 +0.213 C ATOM 108 O LIG 1 2.909 -8.247 0.259 0.00 0.00 -0.276 OA ATOM 109 N LIG 1 3.214 -7.879 2.449 0.00 0.00 -0.329 N ATOM 110 H LIG 1 3.558 -8.832 2.510 0.00 0.00 +0.145 HD ATOM 111 H LIG 1 2.874 -7.466 3.301 0.00 0.00 +0.145 HD ENDBRANCH 106 107 ENDBRANCH 44 106 TORSDOF 22