REMARK Name = BDB060225 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.057 -0.406 0.852 0.00 0.00 +0.234 C ATOM 2 N LIG 1 1.161 0.129 1.751 0.00 0.00 -0.300 N ATOM 3 H LIG 1 1.504 0.906 2.308 0.00 0.00 +0.150 HD ATOM 4 O LIG 1 2.035 -1.596 0.531 0.00 0.00 -0.274 OA ENDROOT BRANCH 1 5 ATOM 5 C LIG 1 3.027 0.627 0.247 0.00 0.00 +0.163 C BRANCH 5 7 ATOM 6 C LIG 1 5.255 -0.373 0.578 0.00 0.00 +0.234 C ATOM 7 N LIG 1 4.213 -0.052 -0.259 0.00 0.00 -0.302 N ATOM 8 H LIG 1 4.081 -0.610 -1.095 0.00 0.00 +0.150 HD ATOM 9 O LIG 1 5.288 -0.009 1.754 0.00 0.00 -0.274 OA BRANCH 6 10 ATOM 10 C LIG 1 6.376 -1.228 -0.055 0.00 0.00 +0.159 C BRANCH 10 12 ATOM 11 C LIG 1 8.271 0.304 0.249 0.00 0.00 +0.234 C ATOM 12 N LIG 1 7.616 -0.851 0.626 0.00 0.00 -0.302 N ATOM 13 H LIG 1 7.677 -1.112 1.605 0.00 0.00 +0.150 HD ATOM 14 O LIG 1 7.994 0.922 -0.784 0.00 0.00 -0.274 OA BRANCH 11 15 ATOM 15 C LIG 1 9.323 0.810 1.253 0.00 0.00 +0.169 C BRANCH 15 17 ATOM 16 C LIG 1 11.458 1.505 0.183 0.00 0.00 +0.234 C ATOM 17 N LIG 1 10.165 1.799 0.562 0.00 0.00 -0.302 N ATOM 18 H LIG 1 9.665 2.505 0.013 0.00 0.00 +0.150 HD ATOM 19 O LIG 1 12.021 0.440 0.453 0.00 0.00 -0.274 OA BRANCH 16 20 ATOM 20 C LIG 1 12.182 2.638 -0.574 0.00 0.00 +0.159 C BRANCH 20 23 ATOM 21 C LIG 1 15.983 2.896 -0.519 0.00 0.00 +0.109 C ATOM 22 C LIG 1 14.554 3.369 -0.594 0.00 0.00 +0.211 C ATOM 23 N LIG 1 13.617 2.373 -0.549 0.00 0.00 -0.304 N ATOM 24 H LIG 1 13.894 1.417 -0.343 0.00 0.00 +0.149 HD ATOM 25 O LIG 1 14.270 4.559 -0.690 0.00 0.00 -0.276 OA ENDBRANCH 20 23 BRANCH 20 26 ATOM 26 C LIG 1 11.635 2.929 -1.985 0.00 0.00 +0.034 C BRANCH 26 27 ATOM 27 C LIG 1 11.732 1.860 -3.096 0.00 0.00 -0.015 C ATOM 28 C LIG 1 13.149 1.358 -3.362 0.00 0.00 +0.007 C ATOM 29 C LIG 1 10.781 0.683 -2.895 0.00 0.00 +0.007 C ENDBRANCH 26 27 ENDBRANCH 20 26 ENDBRANCH 16 20 ENDBRANCH 15 17 BRANCH 15 30 ATOM 30 C LIG 1 8.607 1.452 2.447 0.00 0.00 +0.152 C BRANCH 30 31 ATOM 31 C LIG 1 8.938 0.721 3.715 0.00 0.00 +0.307 C ATOM 32 O LIG 1 9.255 -0.455 3.823 0.00 0.00 -0.251 OA BRANCH 31 33 ATOM 33 O LIG 1 8.854 1.520 4.799 0.00 0.00 -0.481 OA ATOM 34 H LIG 1 9.125 0.960 5.562 0.00 0.00 +0.295 HD ENDBRANCH 31 33 ENDBRANCH 30 31 ENDBRANCH 15 30 ENDBRANCH 11 15 ENDBRANCH 10 12 BRANCH 10 35 ATOM 35 C LIG 1 6.101 -2.721 0.129 0.00 0.00 +0.043 C BRANCH 35 36 ATOM 36 C LIG 1 5.037 -3.255 -0.828 0.00 0.00 +0.123 C BRANCH 36 37 ATOM 37 C LIG 1 4.856 -4.739 -0.678 0.00 0.00 +0.305 C ATOM 38 O LIG 1 5.254 -5.445 0.232 0.00 0.00 -0.251 OA BRANCH 37 39 ATOM 39 O LIG 1 4.133 -5.267 -1.691 0.00 0.00 -0.481 OA ATOM 40 H LIG 1 4.070 -6.218 -1.464 0.00 0.00 +0.295 HD ENDBRANCH 37 39 ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 10 35 ENDBRANCH 6 10 ENDBRANCH 5 7 BRANCH 5 41 ATOM 41 C LIG 1 2.327 1.489 -0.825 0.00 0.00 +0.067 C BRANCH 41 42 ATOM 42 C LIG 1 1.996 0.756 -2.106 0.00 0.00 -0.045 A ATOM 43 C LIG 1 0.799 0.034 -2.230 0.00 0.00 +0.007 A ATOM 44 C LIG 1 0.513 -0.675 -3.399 0.00 0.00 +0.045 A ATOM 45 C LIG 1 1.423 -0.652 -4.450 0.00 0.00 +0.117 A ATOM 46 C LIG 1 2.607 0.068 -4.353 0.00 0.00 +0.045 A ATOM 47 C LIG 1 2.897 0.770 -3.180 0.00 0.00 +0.007 A BRANCH 45 48 ATOM 48 O LIG 1 1.194 -1.337 -5.605 0.00 0.00 -0.507 OA ATOM 49 H LIG 1 0.328 -1.771 -5.535 0.00 0.00 +0.292 HD ENDBRANCH 45 48 ENDBRANCH 41 42 ENDBRANCH 5 41 ENDBRANCH 1 5 BRANCH 2 50 ATOM 50 C LIG 1 0.252 -0.752 2.481 0.00 0.00 +0.187 C BRANCH 50 51 ATOM 51 C LIG 1 -0.852 -1.221 1.520 0.00 0.00 +0.236 C ATOM 52 N LIG 1 -0.919 -2.587 1.339 0.00 0.00 -0.305 N ATOM 53 H LIG 1 -0.036 -3.073 1.465 0.00 0.00 +0.149 HD ATOM 54 O LIG 1 -1.640 -0.448 0.977 0.00 0.00 -0.274 OA BRANCH 52 55 ATOM 55 C LIG 1 -1.827 -3.174 0.353 0.00 0.00 +0.200 C BRANCH 55 56 ATOM 56 C LIG 1 -3.300 -3.256 0.805 0.00 0.00 +0.231 C ATOM 57 N LIG 1 -3.767 -2.146 1.481 0.00 0.00 -0.303 N ATOM 58 H LIG 1 -3.280 -1.272 1.255 0.00 0.00 +0.149 HD ATOM 59 O LIG 1 -4.030 -4.206 0.513 0.00 0.00 -0.274 OA BRANCH 57 60 ATOM 60 C LIG 1 -5.166 -2.008 1.879 0.00 0.00 +0.159 C BRANCH 60 61 ATOM 61 C LIG 1 -5.899 -1.185 0.799 0.00 0.00 +0.234 C ATOM 62 N LIG 1 -7.260 -1.367 0.758 0.00 0.00 -0.302 N ATOM 63 H LIG 1 -7.702 -2.107 1.288 0.00 0.00 +0.150 HD ATOM 64 O LIG 1 -5.332 -0.364 0.080 0.00 0.00 -0.274 OA BRANCH 62 65 ATOM 65 C LIG 1 -8.121 -0.555 -0.101 0.00 0.00 +0.163 C BRANCH 65 66 ATOM 66 C LIG 1 -9.539 -0.625 0.511 0.00 0.00 +0.234 C ATOM 67 N LIG 1 -10.426 0.326 0.059 0.00 0.00 -0.302 N ATOM 68 H LIG 1 -10.187 0.847 -0.780 0.00 0.00 +0.150 HD ATOM 69 O LIG 1 -9.857 -1.487 1.333 0.00 0.00 -0.274 OA BRANCH 67 70 ATOM 70 C LIG 1 -11.852 0.292 0.402 0.00 0.00 +0.159 C BRANCH 70 71 ATOM 71 C LIG 1 -12.486 -0.766 -0.535 0.00 0.00 +0.231 C ATOM 72 O LIG 1 -12.951 -0.517 -1.645 0.00 0.00 -0.274 OA ATOM 73 N LIG 1 -12.389 -2.060 -0.093 0.00 0.00 -0.328 N ATOM 74 H LIG 1 -12.658 -2.785 -0.749 0.00 0.00 +0.145 HD ATOM 75 H LIG 1 -11.656 -2.284 0.578 0.00 0.00 +0.145 HD ENDBRANCH 70 71 BRANCH 70 76 ATOM 76 C LIG 1 -12.464 1.691 0.199 0.00 0.00 +0.034 C BRANCH 76 77 ATOM 77 C LIG 1 -13.764 1.948 0.991 0.00 0.00 -0.015 C ATOM 78 C LIG 1 -14.226 3.396 0.781 0.00 0.00 +0.007 C ATOM 79 C LIG 1 -14.906 1.002 0.618 0.00 0.00 +0.007 C ENDBRANCH 76 77 ENDBRANCH 70 76 ENDBRANCH 67 70 ENDBRANCH 65 66 BRANCH 65 80 ATOM 80 C LIG 1 -8.105 -1.064 -1.553 0.00 0.00 +0.067 C BRANCH 80 81 ATOM 81 C LIG 1 -8.576 -0.029 -2.547 0.00 0.00 -0.045 A ATOM 82 C LIG 1 -7.822 1.134 -2.771 0.00 0.00 +0.004 A ATOM 83 C LIG 1 -8.284 2.118 -3.644 0.00 0.00 +0.000 A ATOM 84 C LIG 1 -9.499 1.949 -4.306 0.00 0.00 +0.000 A ATOM 85 C LIG 1 -10.252 0.797 -4.095 0.00 0.00 +0.000 A ATOM 86 C LIG 1 -9.792 -0.192 -3.227 0.00 0.00 +0.004 A ENDBRANCH 80 81 ENDBRANCH 65 80 ENDBRANCH 62 65 ENDBRANCH 60 61 BRANCH 60 87 ATOM 87 C LIG 1 -5.219 -1.301 3.241 0.00 0.00 +0.043 C BRANCH 87 88 ATOM 88 C LIG 1 -6.610 -1.235 3.869 0.00 0.00 +0.123 C BRANCH 88 89 ATOM 89 C LIG 1 -6.559 -0.711 5.281 0.00 0.00 +0.305 C ATOM 90 O LIG 1 -5.542 -0.406 5.882 0.00 0.00 -0.251 OA BRANCH 89 91 ATOM 91 O LIG 1 -7.791 -0.599 5.835 0.00 0.00 -0.481 OA ATOM 92 H LIG 1 -8.517 -0.861 5.239 0.00 0.00 +0.295 HD ENDBRANCH 89 91 ENDBRANCH 88 89 ENDBRANCH 87 88 ENDBRANCH 60 87 ENDBRANCH 57 60 ENDBRANCH 55 56 ENDBRANCH 52 55 ENDBRANCH 50 51 BRANCH 50 93 ATOM 93 C LIG 1 -0.405 0.011 3.650 0.00 0.00 +0.141 C ATOM 94 C LIG 1 -1.083 -0.937 4.636 0.00 0.00 +0.040 C BRANCH 93 95 ATOM 95 O LIG 1 0.619 0.746 4.351 0.00 0.00 -0.390 OA ATOM 96 H LIG 1 0.196 1.177 5.116 0.00 0.00 +0.210 HD ENDBRANCH 93 95 ENDBRANCH 50 93 ENDBRANCH 2 50 TORSDOF 40