REMARK Name = BDB043367 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.231 -2.116 -1.515 0.00 0.00 -0.308 N ATOM 2 H LIG 1 -0.397 -2.812 -1.904 0.00 0.00 +0.149 HD ATOM 3 C LIG 1 -0.316 -0.981 -0.966 0.00 0.00 +0.234 C ATOM 4 O LIG 1 0.377 -0.015 -0.637 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 -1.854 -0.987 -0.812 0.00 0.00 +0.165 C BRANCH 5 6 ATOM 6 N LIG 1 -2.202 0.133 0.066 0.00 0.00 -0.302 N ATOM 7 H LIG 1 -1.571 0.931 0.052 0.00 0.00 +0.150 HD ATOM 8 C LIG 1 -3.425 0.212 0.687 0.00 0.00 +0.234 C ATOM 9 O LIG 1 -4.234 -0.718 0.675 0.00 0.00 -0.274 OA BRANCH 8 10 ATOM 10 C LIG 1 -3.680 1.529 1.438 0.00 0.00 +0.166 C BRANCH 10 11 ATOM 11 N LIG 1 -5.104 1.816 1.352 0.00 0.00 -0.269 N ATOM 12 H LIG 1 -5.749 1.198 1.826 0.00 0.00 +0.153 HD ATOM 13 C LIG 1 -5.625 2.385 0.230 0.00 0.00 +0.401 C ATOM 14 O LIG 1 -4.966 2.872 -0.675 0.00 0.00 -0.226 OA BRANCH 13 15 ATOM 15 O LIG 1 -6.972 2.288 0.282 0.00 0.00 -0.445 OA BRANCH 15 16 ATOM 16 C LIG 1 -7.794 2.802 -0.796 0.00 0.00 +0.107 C ATOM 17 C LIG 1 -7.540 2.038 -2.099 0.00 0.00 +0.055 C ATOM 18 C LIG 1 -9.236 2.535 -0.343 0.00 0.00 +0.055 C ATOM 19 C LIG 1 -7.613 4.314 -0.974 0.00 0.00 +0.055 C ENDBRANCH 15 16 ENDBRANCH 13 15 ENDBRANCH 10 11 BRANCH 10 20 ATOM 20 C LIG 1 -3.204 1.363 2.885 0.00 0.00 +0.067 C BRANCH 20 21 ATOM 21 C LIG 1 -3.173 2.667 3.650 0.00 0.00 -0.045 A ATOM 22 C LIG 1 -4.213 3.011 4.525 0.00 0.00 +0.004 A ATOM 23 C LIG 1 -4.176 4.217 5.226 0.00 0.00 +0.000 A ATOM 24 C LIG 1 -3.105 5.092 5.058 0.00 0.00 +0.000 A ATOM 25 C LIG 1 -2.068 4.763 4.188 0.00 0.00 +0.000 A ATOM 26 C LIG 1 -2.105 3.560 3.481 0.00 0.00 +0.004 A ENDBRANCH 20 21 ENDBRANCH 10 20 ENDBRANCH 8 10 ENDBRANCH 5 6 BRANCH 5 27 ATOM 27 C LIG 1 -2.567 -0.845 -2.173 0.00 0.00 +0.086 C BRANCH 27 28 ATOM 28 C LIG 1 -2.504 -2.071 -3.020 0.00 0.00 +0.038 A ATOM 29 N LIG 1 -2.082 -2.059 -4.328 0.00 0.00 -0.348 N ATOM 30 H LIG 1 -1.804 -1.249 -4.869 0.00 0.00 +0.166 HD ATOM 31 C LIG 1 -2.112 -3.347 -4.781 0.00 0.00 +0.196 A ATOM 32 N LIG 1 -2.529 -4.173 -3.849 0.00 0.00 -0.244 NA ATOM 33 C LIG 1 -2.828 -3.388 -2.767 0.00 0.00 +0.133 A ENDBRANCH 27 28 ENDBRANCH 5 27 ENDBRANCH 3 5 BRANCH 1 34 ATOM 34 C LIG 1 1.661 -2.281 -1.804 0.00 0.00 +0.102 C BRANCH 34 35 ATOM 35 C LIG 1 2.037 -1.471 -3.089 0.00 0.00 +0.136 C BRANCH 35 36 ATOM 36 O LIG 1 1.794 -0.062 -2.943 0.00 0.00 -0.390 OA ATOM 37 H LIG 1 1.575 0.112 -2.001 0.00 0.00 +0.210 HD ENDBRANCH 35 36 BRANCH 35 38 ATOM 38 C LIG 1 3.475 -1.631 -3.615 0.00 0.00 +0.055 C BRANCH 38 39 ATOM 39 C LIG 1 4.616 -1.534 -2.575 0.00 0.00 +0.081 C BRANCH 39 40 ATOM 40 N LIG 1 4.480 -0.331 -1.772 0.00 0.00 -0.278 N ATOM 41 H LIG 1 4.353 0.569 -2.218 0.00 0.00 +0.152 HD ATOM 42 C LIG 1 4.696 -0.303 -0.426 0.00 0.00 +0.401 C ATOM 43 O LIG 1 4.882 -1.285 0.277 0.00 0.00 -0.226 OA BRANCH 42 44 ATOM 44 O LIG 1 4.695 0.977 0.010 0.00 0.00 -0.449 OA BRANCH 44 45 ATOM 45 C LIG 1 4.995 1.106 1.406 0.00 0.00 +0.249 C BRANCH 45 46 ATOM 46 C LIG 1 5.091 2.593 1.790 0.00 0.00 +0.125 C BRANCH 46 47 ATOM 47 N LIG 1 3.818 3.338 1.735 0.00 0.00 -0.295 NA ATOM 48 C LIG 1 2.809 2.774 2.663 0.00 0.00 +0.112 C ATOM 49 C LIG 1 1.765 3.818 3.088 0.00 0.00 +0.175 C ATOM 50 O LIG 1 2.332 4.924 3.805 0.00 0.00 -0.377 OA ATOM 51 C LIG 1 3.697 5.183 3.450 0.00 0.00 +0.175 C ATOM 52 C LIG 1 4.021 4.780 2.002 0.00 0.00 +0.112 C ENDBRANCH 46 47 ENDBRANCH 45 46 ENDBRANCH 44 45 ENDBRANCH 42 44 ENDBRANCH 39 40 BRANCH 39 54 ATOM 53 C LIG 1 6.204 -2.816 -4.146 0.00 0.00 +0.009 C ATOM 54 C LIG 1 6.021 -1.578 -3.256 0.00 0.00 +0.003 C ATOM 55 C LIG 1 7.162 -1.544 -2.232 0.00 0.00 +0.009 C ENDBRANCH 39 54 ENDBRANCH 38 39 ENDBRANCH 35 38 ENDBRANCH 34 35 BRANCH 34 56 ATOM 56 C LIG 1 1.980 -3.786 -1.955 0.00 0.00 +0.028 C BRANCH 56 57 ATOM 57 C LIG 1 1.892 -4.677 -0.693 0.00 0.00 -0.009 C ATOM 58 C LIG 1 0.456 -4.972 -0.229 0.00 0.00 +0.003 C ATOM 59 C LIG 1 0.448 -5.948 0.947 0.00 0.00 +0.000 C ATOM 60 C LIG 1 1.298 -5.430 2.106 0.00 0.00 +0.000 C ATOM 61 C LIG 1 2.723 -5.112 1.659 0.00 0.00 +0.000 C ATOM 62 C LIG 1 2.742 -4.148 0.474 0.00 0.00 +0.003 C ENDBRANCH 56 57 ENDBRANCH 34 56 ENDBRANCH 1 34 TORSDOF 23