REMARK Name = BDB062756 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -4.949 -1.377 -1.543 0.00 0.00 +0.162 C ATOM 2 C LIG 1 -4.626 0.096 -1.133 0.00 0.00 +0.234 C ATOM 3 O LIG 1 -4.537 0.997 -1.964 0.00 0.00 -0.274 OA ATOM 4 N LIG 1 -4.351 0.281 0.212 0.00 0.00 -0.302 N ATOM 5 H LIG 1 -4.187 -0.566 0.749 0.00 0.00 +0.150 HD ATOM 6 C LIG 1 -3.563 1.433 0.682 0.00 0.00 +0.159 C ATOM 7 C LIG 1 -2.099 0.934 0.546 0.00 0.00 +0.234 C ATOM 8 O LIG 1 -1.841 -0.271 0.703 0.00 0.00 -0.274 OA ATOM 9 N LIG 1 -1.036 1.722 0.240 0.00 0.00 -0.302 N ATOM 10 H LIG 1 -0.184 1.165 0.243 0.00 0.00 +0.150 HD ATOM 11 C LIG 1 -0.789 3.177 0.201 0.00 0.00 +0.159 C ATOM 12 C LIG 1 -0.525 3.613 1.653 0.00 0.00 +0.234 C ATOM 13 O LIG 1 -1.427 3.941 2.425 0.00 0.00 -0.274 OA ATOM 14 N LIG 1 0.737 3.503 2.171 0.00 0.00 -0.302 N ATOM 15 H LIG 1 0.773 3.771 3.152 0.00 0.00 +0.150 HD ATOM 16 C LIG 1 2.015 3.645 1.460 0.00 0.00 +0.163 C ATOM 17 C LIG 1 3.071 3.118 2.441 0.00 0.00 +0.234 C ATOM 18 O LIG 1 3.145 3.578 3.585 0.00 0.00 -0.274 OA ATOM 19 N LIG 1 3.923 2.110 2.093 0.00 0.00 -0.302 N ATOM 20 H LIG 1 4.477 1.772 2.880 0.00 0.00 +0.150 HD ATOM 21 C LIG 1 3.955 1.258 0.884 0.00 0.00 +0.169 C ATOM 22 C LIG 1 4.348 -0.150 1.385 0.00 0.00 +0.234 C ATOM 23 O LIG 1 4.648 -0.353 2.566 0.00 0.00 -0.274 OA ATOM 24 N LIG 1 4.218 -1.233 0.551 0.00 0.00 -0.302 N ATOM 25 H LIG 1 4.093 -2.045 1.143 0.00 0.00 +0.150 HD ATOM 26 C LIG 1 5.151 -1.531 -0.549 0.00 0.00 +0.163 C ATOM 27 C LIG 1 4.409 -1.669 -1.897 0.00 0.00 +0.234 C ATOM 28 O LIG 1 4.246 -0.665 -2.605 0.00 0.00 -0.274 OA ATOM 29 N LIG 1 3.841 -2.810 -2.350 0.00 0.00 -0.302 N ATOM 30 H LIG 1 3.419 -2.668 -3.267 0.00 0.00 +0.150 HD ATOM 31 C LIG 1 3.620 -4.146 -1.773 0.00 0.00 +0.168 C ATOM 32 C LIG 1 2.149 -4.375 -1.395 0.00 0.00 +0.101 C ATOM 33 S LIG 1 1.710 -3.396 0.084 0.00 0.00 -0.149 S ATOM 34 C LIG 1 -0.099 -3.309 -0.133 0.00 0.00 +0.164 C ATOM 35 C LIG 1 -0.880 -3.991 0.979 0.00 0.00 +0.223 C ATOM 36 O LIG 1 -0.368 -4.615 1.905 0.00 0.00 -0.275 OA ATOM 37 N LIG 1 -2.246 -3.913 0.929 0.00 0.00 -0.303 N ATOM 38 H LIG 1 -2.716 -4.377 1.703 0.00 0.00 +0.149 HD ATOM 39 C LIG 1 -3.102 -3.490 -0.188 0.00 0.00 +0.163 C ATOM 40 C LIG 1 -4.450 -2.999 0.368 0.00 0.00 +0.234 C ATOM 41 O LIG 1 -4.837 -3.292 1.501 0.00 0.00 -0.274 OA ATOM 42 N LIG 1 -5.279 -2.219 -0.389 0.00 0.00 -0.302 N ATOM 43 H LIG 1 -6.077 -1.924 0.160 0.00 0.00 +0.150 HD ENDROOT BRANCH 31 44 ATOM 44 C LIG 1 3.993 -5.124 -2.887 0.00 0.00 +0.232 C ATOM 45 O LIG 1 3.349 -5.227 -3.929 0.00 0.00 -0.274 OA ATOM 46 N LIG 1 5.156 -5.814 -2.716 0.00 0.00 -0.328 N ATOM 47 H LIG 1 5.459 -6.422 -3.466 0.00 0.00 +0.145 HD ATOM 48 H LIG 1 5.687 -5.801 -1.857 0.00 0.00 +0.145 HD ENDBRANCH 31 44 BRANCH 1 49 ATOM 49 C LIG 1 -6.027 -1.422 -2.659 0.00 0.00 +0.015 C ATOM 50 C LIG 1 -6.119 -2.816 -3.287 0.00 0.00 +0.010 C BRANCH 49 52 ATOM 51 C LIG 1 -8.323 -1.694 -1.421 0.00 0.00 +0.004 C ATOM 52 C LIG 1 -7.407 -0.844 -2.280 0.00 0.00 +0.002 C ENDBRANCH 49 52 ENDBRANCH 1 49 BRANCH 21 53 ATOM 53 C LIG 1 4.922 1.863 -0.126 0.00 0.00 +0.152 C BRANCH 53 54 ATOM 54 C LIG 1 4.253 2.054 -1.459 0.00 0.00 +0.307 C ATOM 55 O LIG 1 3.054 2.159 -1.667 0.00 0.00 -0.251 OA BRANCH 54 56 ATOM 56 O LIG 1 5.151 2.159 -2.463 0.00 0.00 -0.481 OA ATOM 57 H LIG 1 4.605 2.271 -3.268 0.00 0.00 +0.295 HD ENDBRANCH 54 56 ENDBRANCH 53 54 ENDBRANCH 21 53 BRANCH 16 58 ATOM 58 C LIG 1 2.247 5.133 1.145 0.00 0.00 +0.067 C BRANCH 58 59 ATOM 59 C LIG 1 3.408 5.392 0.226 0.00 0.00 -0.045 A ATOM 60 C LIG 1 3.193 5.434 -1.159 0.00 0.00 +0.007 A ATOM 61 C LIG 1 4.262 5.662 -2.022 0.00 0.00 +0.045 A ATOM 62 C LIG 1 5.541 5.849 -1.514 0.00 0.00 +0.117 A ATOM 63 C LIG 1 5.767 5.822 -0.143 0.00 0.00 +0.045 A ATOM 64 C LIG 1 4.699 5.600 0.731 0.00 0.00 +0.007 A BRANCH 62 65 ATOM 65 O LIG 1 6.548 6.055 -2.406 0.00 0.00 -0.507 OA ATOM 66 H LIG 1 7.352 6.271 -1.909 0.00 0.00 +0.292 HD ENDBRANCH 62 65 ENDBRANCH 58 59 ENDBRANCH 16 58 BRANCH 11 67 ATOM 67 C LIG 1 -1.832 4.048 -0.495 0.00 0.00 +0.034 C BRANCH 67 68 ATOM 68 C LIG 1 -2.079 3.662 -1.963 0.00 0.00 -0.015 C ATOM 69 C LIG 1 -0.862 3.971 -2.836 0.00 0.00 +0.007 C ATOM 70 C LIG 1 -3.307 4.395 -2.508 0.00 0.00 +0.007 C ENDBRANCH 67 68 ENDBRANCH 11 67 BRANCH 26 71 ATOM 71 C LIG 1 6.112 -2.688 -0.229 0.00 0.00 +0.067 C BRANCH 71 72 ATOM 72 C LIG 1 7.347 -2.260 0.533 0.00 0.00 -0.045 A ATOM 73 C LIG 1 7.325 -2.143 1.930 0.00 0.00 +0.007 A ATOM 74 C LIG 1 8.467 -1.752 2.626 0.00 0.00 +0.045 A ATOM 75 C LIG 1 9.634 -1.474 1.920 0.00 0.00 +0.117 A ATOM 76 C LIG 1 9.677 -1.587 0.533 0.00 0.00 +0.045 A ATOM 77 C LIG 1 8.530 -1.971 -0.164 0.00 0.00 +0.007 A BRANCH 75 78 ATOM 78 O LIG 1 10.770 -1.088 2.566 0.00 0.00 -0.507 OA ATOM 79 H LIG 1 10.578 -1.038 3.518 0.00 0.00 +0.292 HD ENDBRANCH 75 78 ENDBRANCH 71 72 ENDBRANCH 26 71 BRANCH 39 80 ATOM 80 C LIG 1 -3.318 -4.617 -1.220 0.00 0.00 +0.067 C BRANCH 80 81 ATOM 81 C LIG 1 -3.901 -5.894 -0.646 0.00 0.00 -0.045 A ATOM 82 C LIG 1 -3.060 -6.889 -0.128 0.00 0.00 +0.007 A ATOM 83 C LIG 1 -3.588 -8.041 0.455 0.00 0.00 +0.045 A ATOM 84 C LIG 1 -4.966 -8.209 0.521 0.00 0.00 +0.117 A ATOM 85 C LIG 1 -5.824 -7.238 0.015 0.00 0.00 +0.045 A ATOM 86 C LIG 1 -5.287 -6.087 -0.571 0.00 0.00 +0.007 A BRANCH 84 87 ATOM 87 O LIG 1 -5.454 -9.349 1.089 0.00 0.00 -0.507 OA ATOM 88 H LIG 1 -6.418 -9.258 1.165 0.00 0.00 +0.292 HD ENDBRANCH 84 87 ENDBRANCH 80 81 ENDBRANCH 39 80 BRANCH 6 89 ATOM 89 C LIG 1 -3.951 1.748 2.138 0.00 0.00 +0.033 C BRANCH 89 90 ATOM 90 C LIG 1 -4.531 3.159 2.309 0.00 0.00 +0.023 C BRANCH 90 91 ATOM 91 C LIG 1 -4.994 3.409 3.750 0.00 0.00 +0.115 C BRANCH 91 92 ATOM 92 N LIG 1 -4.996 4.831 4.043 0.00 0.00 -0.356 N ATOM 93 H LIG 1 -5.916 5.176 4.316 0.00 0.00 +0.162 HD BRANCH 92 94 ATOM 94 C LIG 1 -4.058 5.436 4.806 0.00 0.00 +0.188 C ATOM 95 N LIG 1 -4.413 6.360 5.630 0.00 0.00 -0.269 NA ATOM 96 H LIG 1 -3.585 6.671 6.139 0.00 0.00 +0.190 HD BRANCH 94 97 ATOM 97 N LIG 1 -2.789 5.005 4.680 0.00 0.00 -0.370 N ATOM 98 H LIG 1 -2.076 5.603 5.076 0.00 0.00 +0.159 HD ATOM 99 H LIG 1 -2.515 4.698 3.742 0.00 0.00 +0.159 HD ENDBRANCH 94 97 ENDBRANCH 92 94 ENDBRANCH 91 92 ENDBRANCH 90 91 ENDBRANCH 89 90 ENDBRANCH 6 89 TORSDOF 23