REMARK Name = BDB059851 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C UNK A 1 1.502 -1.438 1.110 0.00 0.00 +0.163 C ENDROOT BRANCH 1 2 ATOM 2 N UNK A 1 2.501 -1.614 2.165 0.00 0.00 -0.304 N ATOM 3 H UNK A 1 2.241 -2.194 2.960 0.00 0.00 +0.149 HD ATOM 4 C UNK A 0 3.772 -1.117 2.027 0.00 0.00 +0.215 C ATOM 5 O UNK A 0 4.104 -0.433 1.066 0.00 0.00 -0.276 OA BRANCH 4 6 ATOM 6 C UNK A 0 4.701 -1.483 3.164 0.00 0.00 +0.114 C BRANCH 6 7 ATOM 7 C UNK A 0 6.158 -1.206 2.811 0.00 0.00 +0.112 C BRANCH 7 8 ATOM 8 N UNK A 0 6.693 -2.186 1.868 0.00 0.00 -0.326 N ATOM 9 H UNK A 0 6.017 -2.694 1.306 0.00 0.00 +0.148 HD BRANCH 8 10 ATOM 10 C UNK A 0 7.912 -2.144 1.238 0.00 0.00 +0.135 C ATOM 11 S UNK A 0 8.078 -3.118 -0.107 0.00 0.00 -0.019 S BRANCH 10 12 ATOM 12 N UNK A 0 8.841 -1.325 1.830 0.00 0.00 -0.297 N ATOM 13 H UNK A 0 8.713 -1.232 2.828 0.00 0.00 +0.154 HD BRANCH 12 14 ATOM 14 C UNK A 0 10.049 -0.791 1.327 0.00 0.00 +0.033 A ATOM 15 C UNK A 0 10.314 -0.602 -0.030 0.00 0.00 +0.038 A ATOM 16 C UNK A 0 11.526 -0.028 -0.462 0.00 0.00 +0.068 A ATOM 17 C UNK A 0 12.485 0.377 0.485 0.00 0.00 -0.002 A ATOM 18 C UNK A 0 12.204 0.206 1.849 0.00 0.00 +0.011 A ATOM 19 C UNK A 0 10.995 -0.363 2.263 0.00 0.00 +0.024 A BRANCH 17 20 ATOM 20 C UNK A 0 13.797 0.987 0.130 0.00 0.00 +0.004 A ATOM 21 C UNK A 0 14.009 2.458 0.130 0.00 0.00 +0.026 A ATOM 22 C UNK A 0 15.265 2.978 -0.184 0.00 0.00 +0.140 A ATOM 23 C UNK A 0 15.509 4.357 -0.182 0.00 0.00 +0.092 A ATOM 24 C UNK A 0 14.477 5.228 0.139 0.00 0.00 +0.120 A ATOM 25 C UNK A 0 13.212 4.742 0.445 0.00 0.00 +0.046 A ATOM 26 O UNK A 0 16.328 2.178 -0.504 0.00 0.00 -0.455 OA ATOM 27 C UNK A 0 16.157 0.802 -0.542 0.00 0.00 +0.140 A ATOM 28 C UNK A 0 17.203 0.045 -0.899 0.00 0.00 +0.097 A ATOM 29 C UNK A 0 17.097 -1.425 -0.960 0.00 0.00 +0.183 A ATOM 30 O UNK A 0 18.045 -2.119 -1.304 0.00 0.00 -0.288 OA ATOM 31 C UNK A 0 15.806 -2.034 -0.576 0.00 0.00 +0.051 A ATOM 32 C UNK A 0 14.768 -1.268 -0.215 0.00 0.00 +0.016 A ATOM 33 C UNK A 0 12.979 3.363 0.441 0.00 0.00 +0.016 A ATOM 34 C UNK A 0 14.857 0.199 -0.194 0.00 0.00 +0.026 A BRANCH 24 35 ATOM 35 O UNK A 0 14.663 6.578 0.162 0.00 0.00 -0.507 OA ATOM 36 H UNK A 0 15.580 6.770 -0.100 0.00 0.00 +0.292 HD ENDBRANCH 24 35 ENDBRANCH 17 20 BRANCH 16 37 ATOM 37 C UNK A 0 11.751 0.167 -1.918 0.00 0.00 +0.337 C ATOM 38 O UNK A 0 12.427 1.019 -2.457 0.00 0.00 -0.245 OA BRANCH 37 39 ATOM 39 O UNK A 0 11.118 -0.777 -2.638 0.00 0.00 -0.477 OA ATOM 40 H UNK A 0 11.363 -0.582 -3.565 0.00 0.00 +0.295 HD ENDBRANCH 37 39 ENDBRANCH 16 37 ENDBRANCH 12 14 ENDBRANCH 10 12 ENDBRANCH 8 10 ENDBRANCH 7 8 ENDBRANCH 6 7 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 43 ATOM 41 N UNK A 1 -0.909 -0.916 1.165 0.00 0.00 -0.303 N ATOM 42 H UNK A 1 -0.683 -0.263 0.420 0.00 0.00 +0.149 HD ATOM 43 C UNK A 1 0.121 -1.609 1.765 0.00 0.00 +0.234 C ATOM 44 O UNK A 1 -0.046 -2.320 2.758 0.00 0.00 -0.274 OA BRANCH 41 45 ATOM 45 C UNK A 1 -2.180 -0.727 1.859 0.00 0.00 +0.156 C ATOM 46 C UNK A 1 -2.044 0.322 2.961 0.00 0.00 +0.038 C BRANCH 45 49 ATOM 47 N UNK A 1 -3.829 -1.337 0.133 0.00 0.00 -0.302 N ATOM 48 H UNK A 1 -3.803 -2.247 0.579 0.00 0.00 +0.150 HD ATOM 49 C UNK A 1 -3.248 -0.293 0.838 0.00 0.00 +0.234 C ATOM 50 O UNK A 1 -3.544 0.883 0.624 0.00 0.00 -0.274 OA BRANCH 47 51 ATOM 51 C UNK A 1 -4.998 -1.046 -0.689 0.00 0.00 +0.159 C BRANCH 51 52 ATOM 52 C UNK A 1 -6.221 -0.909 0.246 0.00 0.00 +0.234 C ATOM 53 N UNK A 1 -7.105 0.081 -0.128 0.00 0.00 -0.302 N ATOM 54 H UNK A 1 -7.041 0.445 -1.073 0.00 0.00 +0.150 HD ATOM 55 O UNK A 1 -6.402 -1.627 1.228 0.00 0.00 -0.274 OA BRANCH 53 56 ATOM 56 C UNK A 1 -8.341 0.313 0.606 0.00 0.00 +0.159 C BRANCH 56 57 ATOM 57 C UNK A 1 -9.429 -0.534 -0.080 0.00 0.00 +0.234 C ATOM 58 N UNK A 2 -9.732 -1.716 0.567 0.00 0.00 -0.301 N ATOM 59 H UNK A 2 -9.426 -1.790 1.532 0.00 0.00 +0.150 HD ATOM 60 O UNK A 1 -9.933 -0.204 -1.157 0.00 0.00 -0.274 OA BRANCH 58 61 ATOM 61 C UNK A 2 -10.919 -2.481 0.183 0.00 0.00 +0.184 C BRANCH 61 62 ATOM 62 C UNK A 2 -12.158 -1.835 0.844 0.00 0.00 +0.233 C ATOM 63 O UNK A 2 -12.115 -0.853 1.581 0.00 0.00 -0.274 OA ATOM 64 N UNK A 2 -13.354 -2.412 0.528 0.00 0.00 -0.328 N ATOM 65 H UNK A 2 -13.359 -3.356 0.146 0.00 0.00 +0.145 HD ATOM 66 H UNK A 2 -14.176 -2.104 1.029 0.00 0.00 +0.145 HD ENDBRANCH 61 62 BRANCH 61 67 ATOM 67 C UNK A 2 -10.799 -3.946 0.624 0.00 0.00 +0.187 C BRANCH 67 68 ATOM 68 O UNK A 2 -11.819 -4.745 0.019 0.00 0.00 -0.393 OA ATOM 69 H UNK A 2 -11.632 -5.670 0.267 0.00 0.00 +0.209 HD ENDBRANCH 67 68 ENDBRANCH 61 67 ENDBRANCH 58 61 ENDBRANCH 56 57 BRANCH 56 70 ATOM 70 C UNK A 1 -8.713 1.800 0.535 0.00 0.00 +0.032 C BRANCH 70 71 ATOM 71 C UNK A 1 -9.951 2.131 1.375 0.00 0.00 +0.000 C BRANCH 71 72 ATOM 72 C UNK A 1 -10.601 3.460 0.973 0.00 0.00 -0.018 C BRANCH 72 73 ATOM 73 C UNK A 1 -11.387 3.322 -0.338 0.00 0.00 -0.076 C BRANCH 73 74 ATOM 74 N UNK A 1 -12.036 4.640 -0.809 0.00 0.00 +0.374 N ATOM 75 C UNK A 1 -10.989 5.713 -1.083 0.00 0.00 -0.093 C ATOM 76 C UNK A 1 -13.052 5.156 0.201 0.00 0.00 -0.093 C ATOM 77 C UNK A 1 -12.777 4.343 -2.119 0.00 0.00 -0.093 C ENDBRANCH 73 74 ENDBRANCH 72 73 ENDBRANCH 71 72 ENDBRANCH 70 71 ENDBRANCH 56 70 ENDBRANCH 53 56 ENDBRANCH 51 52 BRANCH 51 78 ATOM 78 C UNK A 1 -5.286 -2.141 -1.724 0.00 0.00 +0.034 C BRANCH 78 80 ATOM 79 C UNK A 1 -3.853 -1.113 -3.563 0.00 0.00 +0.007 C ATOM 80 C UNK A 1 -4.157 -2.368 -2.745 0.00 0.00 -0.015 C ATOM 81 C UNK A 1 -4.526 -3.522 -3.685 0.00 0.00 +0.007 C ENDBRANCH 78 80 ENDBRANCH 51 78 ENDBRANCH 47 51 ENDBRANCH 45 49 ENDBRANCH 41 45 ENDBRANCH 1 43 BRANCH 1 82 ATOM 82 C UNK A 1 1.714 -2.463 -0.014 0.00 0.00 +0.067 C BRANCH 82 83 ATOM 83 C UNK A 1 1.093 -2.083 -1.335 0.00 0.00 -0.045 A ATOM 84 C UNK A 1 0.140 -2.913 -1.938 0.00 0.00 +0.004 A ATOM 85 C UNK A 1 -0.381 -2.592 -3.192 0.00 0.00 +0.000 A ATOM 86 C UNK A 1 0.034 -1.435 -3.851 0.00 0.00 +0.000 A ATOM 87 C UNK A 1 0.980 -0.602 -3.258 0.00 0.00 +0.000 A ATOM 88 C UNK A 1 1.516 -0.927 -2.011 0.00 0.00 +0.004 A ENDBRANCH 82 83 ENDBRANCH 1 82 TORSDOF 31