REMARK Name = BDB044239 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.759 -1.552 -0.479 0.00 0.00 -0.302 N ATOM 2 H LIG 1 0.884 -2.178 0.314 0.00 0.00 +0.150 HD ATOM 3 C LIG 1 -0.466 -1.445 -1.095 0.00 0.00 +0.234 C ATOM 4 O LIG 1 -0.710 -0.576 -1.935 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 -1.492 -2.520 -0.680 0.00 0.00 +0.163 C BRANCH 5 6 ATOM 6 N LIG 1 -2.837 -2.037 -0.997 0.00 0.00 -0.302 N ATOM 7 H LIG 1 -3.037 -1.935 -1.986 0.00 0.00 +0.150 HD ATOM 8 C LIG 1 -3.468 -1.168 -0.128 0.00 0.00 +0.234 C ATOM 9 O LIG 1 -3.023 -0.921 0.990 0.00 0.00 -0.274 OA BRANCH 8 10 ATOM 10 C LIG 1 -4.788 -0.567 -0.670 0.00 0.00 +0.162 C ATOM 11 N LIG 1 -5.467 0.251 0.338 0.00 0.00 -0.288 N ATOM 12 C LIG 1 -6.166 -0.177 1.449 0.00 0.00 +0.237 C ATOM 13 O LIG 1 -6.572 0.625 2.297 0.00 0.00 -0.274 OA ATOM 14 C LIG 1 -5.211 1.667 0.132 0.00 0.00 +0.109 C ATOM 15 C LIG 1 -4.246 1.730 -1.044 0.00 0.00 +0.021 C ATOM 16 C LIG 1 -4.517 0.431 -1.798 0.00 0.00 +0.033 C BRANCH 12 17 ATOM 17 C LIG 1 -6.473 -1.682 1.591 0.00 0.00 +0.163 C BRANCH 17 18 ATOM 18 N LIG 1 -6.670 -1.976 3.010 0.00 0.00 -0.304 N ATOM 19 H LIG 1 -6.957 -1.194 3.591 0.00 0.00 +0.149 HD ATOM 20 C LIG 1 -6.571 -3.243 3.515 0.00 0.00 +0.211 C ATOM 21 O LIG 1 -6.277 -4.217 2.829 0.00 0.00 -0.276 OA ATOM 22 C LIG 1 -6.850 -3.353 4.989 0.00 0.00 +0.109 C ENDBRANCH 17 18 BRANCH 17 23 ATOM 23 C LIG 1 -7.679 -2.103 0.727 0.00 0.00 +0.069 C BRANCH 23 24 ATOM 24 C LIG 1 -8.979 -1.439 1.087 0.00 0.00 -0.019 A ATOM 25 C LIG 1 -9.557 -0.280 0.481 0.00 0.00 +0.004 A ATOM 26 C LIG 1 -10.769 -0.017 1.132 0.00 0.00 +0.056 A ATOM 27 C LIG 1 -11.584 1.070 0.762 0.00 0.00 +0.027 A ATOM 28 C LIG 1 -11.157 1.897 -0.280 0.00 0.00 +0.002 A ATOM 29 C LIG 1 -9.957 1.655 -0.938 0.00 0.00 +0.001 A ATOM 30 N LIG 1 -10.933 -0.985 2.116 0.00 0.00 -0.289 N ATOM 31 C LIG 1 -12.008 -1.071 3.008 0.00 0.00 +0.348 C ATOM 32 O LIG 1 -12.036 -1.973 3.840 0.00 0.00 -0.276 OA ATOM 33 C LIG 1 -9.153 0.574 -0.569 0.00 0.00 +0.010 A ATOM 34 C LIG 1 -9.860 -1.851 2.066 0.00 0.00 +0.098 A ENDBRANCH 23 24 ENDBRANCH 17 23 ENDBRANCH 12 17 ENDBRANCH 8 10 ENDBRANCH 5 6 BRANCH 5 35 ATOM 35 C LIG 1 -1.179 -3.880 -1.327 0.00 0.00 +0.067 C BRANCH 35 36 ATOM 36 C LIG 1 -1.419 -3.948 -2.821 0.00 0.00 -0.045 A ATOM 37 C LIG 1 -2.626 -4.460 -3.321 0.00 0.00 +0.004 A ATOM 38 C LIG 1 -2.858 -4.510 -4.697 0.00 0.00 +0.000 A ATOM 39 C LIG 1 -1.888 -4.052 -5.586 0.00 0.00 +0.000 A ATOM 40 C LIG 1 -0.685 -3.542 -5.100 0.00 0.00 +0.000 A ATOM 41 C LIG 1 -0.449 -3.493 -3.725 0.00 0.00 +0.004 A ENDBRANCH 35 36 ENDBRANCH 5 35 ENDBRANCH 3 5 BRANCH 1 42 ATOM 42 C LIG 1 1.841 -0.601 -0.729 0.00 0.00 +0.165 C BRANCH 42 45 ATOM 43 N LIG 1 4.282 -0.509 -0.486 0.00 0.00 -0.308 N ATOM 44 H LIG 1 4.195 0.321 -1.064 0.00 0.00 +0.149 HD ATOM 45 C LIG 1 3.122 -1.126 -0.063 0.00 0.00 +0.234 C ATOM 46 O LIG 1 3.110 -1.998 0.806 0.00 0.00 -0.274 OA BRANCH 43 47 ATOM 47 C LIG 1 5.572 -0.742 0.172 0.00 0.00 +0.102 C BRANCH 47 48 ATOM 48 C LIG 1 5.665 0.164 1.444 0.00 0.00 +0.143 C BRANCH 48 49 ATOM 49 O LIG 1 4.518 -0.028 2.295 0.00 0.00 -0.389 OA ATOM 50 H LIG 1 4.206 -0.950 2.181 0.00 0.00 +0.210 HD ENDBRANCH 48 49 BRANCH 48 51 ATOM 51 C LIG 1 6.908 -0.084 2.306 0.00 0.00 +0.129 C BRANCH 51 54 ATOM 52 N LIG 1 7.627 2.237 2.308 0.00 0.00 -0.304 N ATOM 53 H LIG 1 6.865 2.375 2.969 0.00 0.00 +0.149 HD ATOM 54 C LIG 1 7.996 0.938 2.056 0.00 0.00 +0.216 C ATOM 55 O LIG 1 9.116 0.620 1.666 0.00 0.00 -0.276 OA BRANCH 52 56 ATOM 56 C LIG 1 8.614 3.316 2.261 0.00 0.00 +0.161 C BRANCH 56 57 ATOM 57 C LIG 1 9.181 3.379 3.690 0.00 0.00 +0.231 C ATOM 58 O LIG 1 8.481 3.536 4.690 0.00 0.00 -0.274 OA ATOM 59 N LIG 1 10.530 3.194 3.804 0.00 0.00 -0.328 N ATOM 60 H LIG 1 11.005 2.626 3.110 0.00 0.00 +0.145 HD ATOM 61 H LIG 1 10.864 3.100 4.756 0.00 0.00 +0.145 HD ENDBRANCH 56 57 BRANCH 56 62 ATOM 62 C LIG 1 7.966 4.657 1.841 0.00 0.00 +0.015 C ATOM 63 C LIG 1 9.005 5.787 1.864 0.00 0.00 +0.010 C BRANCH 62 65 ATOM 64 C LIG 1 6.563 5.766 -0.014 0.00 0.00 +0.004 C ATOM 65 C LIG 1 7.324 4.526 0.438 0.00 0.00 +0.002 C ENDBRANCH 62 65 ENDBRANCH 56 62 ENDBRANCH 52 56 ENDBRANCH 51 54 ENDBRANCH 48 51 ENDBRANCH 47 48 BRANCH 47 66 ATOM 66 C LIG 1 6.728 -0.491 -0.817 0.00 0.00 +0.028 C BRANCH 66 67 ATOM 67 C LIG 1 6.909 -1.576 -1.903 0.00 0.00 -0.015 C ATOM 68 C LIG 1 8.217 -1.320 -2.663 0.00 0.00 +0.007 C ATOM 69 C LIG 1 5.753 -1.652 -2.901 0.00 0.00 +0.007 C ENDBRANCH 66 67 ENDBRANCH 47 66 ENDBRANCH 43 47 ENDBRANCH 42 45 BRANCH 42 70 ATOM 70 C LIG 1 1.524 0.815 -0.193 0.00 0.00 +0.086 C BRANCH 70 71 ATOM 71 C LIG 1 1.569 1.831 -1.284 0.00 0.00 +0.038 A ATOM 72 N LIG 1 0.667 1.835 -2.323 0.00 0.00 -0.348 N ATOM 73 H LIG 1 -0.089 1.166 -2.457 0.00 0.00 +0.166 HD ATOM 74 C LIG 1 1.015 2.855 -3.160 0.00 0.00 +0.196 A ATOM 75 N LIG 1 2.055 3.518 -2.707 0.00 0.00 -0.244 NA ATOM 76 C LIG 1 2.396 2.904 -1.529 0.00 0.00 +0.133 A ENDBRANCH 70 71 ENDBRANCH 42 70 ENDBRANCH 1 42 TORSDOF 24