REMARK Name = BDB043913 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.177 0.692 -0.723 0.00 0.00 -0.309 N ATOM 2 H LIG 1 -0.142 0.067 -1.452 0.00 0.00 +0.149 HD ATOM 3 C LIG 1 -0.647 0.945 0.344 0.00 0.00 +0.228 C ATOM 4 O LIG 1 -0.341 1.769 1.208 0.00 0.00 -0.275 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 -1.950 0.155 0.447 0.00 0.00 +0.156 C BRANCH 5 6 ATOM 6 S LIG 1 -3.340 1.071 -0.298 0.00 0.00 -0.029 S ATOM 7 O LIG 1 -3.434 2.579 0.375 0.00 0.00 -0.161 OA BRANCH 6 8 ATOM 8 C LIG 1 -4.689 0.054 0.401 0.00 0.00 +0.113 C BRANCH 8 9 ATOM 9 C LIG 1 -6.043 0.783 0.349 0.00 0.00 +0.092 C BRANCH 9 10 ATOM 10 N LIG 1 -7.145 -0.142 0.059 0.00 0.00 -0.277 N ATOM 11 H LIG 1 -7.970 0.235 -0.387 0.00 0.00 +0.152 HD ATOM 12 C LIG 1 -7.396 -1.265 0.794 0.00 0.00 +0.401 C ATOM 13 O LIG 1 -6.628 -1.746 1.611 0.00 0.00 -0.226 OA BRANCH 12 14 ATOM 14 O LIG 1 -8.624 -1.725 0.476 0.00 0.00 -0.445 OA BRANCH 14 15 ATOM 15 C LIG 1 -9.177 -2.889 1.145 0.00 0.00 +0.107 C ATOM 16 C LIG 1 -9.348 -2.632 2.646 0.00 0.00 +0.055 C ATOM 17 C LIG 1 -10.571 -3.070 0.516 0.00 0.00 +0.055 C ATOM 18 C LIG 1 -8.348 -4.147 0.863 0.00 0.00 +0.055 C ENDBRANCH 14 15 ENDBRANCH 12 14 ENDBRANCH 9 10 BRANCH 9 19 ATOM 19 C LIG 1 -6.299 1.564 1.661 0.00 0.00 +0.058 C BRANCH 19 20 ATOM 20 C LIG 1 -7.541 2.425 1.597 0.00 0.00 -0.046 A ATOM 21 C LIG 1 -7.494 3.681 0.975 0.00 0.00 +0.004 A ATOM 22 C LIG 1 -8.640 4.477 0.910 0.00 0.00 +0.000 A ATOM 23 C LIG 1 -9.841 4.022 1.457 0.00 0.00 +0.000 A ATOM 24 C LIG 1 -9.898 2.768 2.062 0.00 0.00 +0.000 A ATOM 25 C LIG 1 -8.752 1.974 2.138 0.00 0.00 +0.004 A ENDBRANCH 19 20 ENDBRANCH 9 19 ENDBRANCH 8 9 ENDBRANCH 6 8 ENDBRANCH 5 6 BRANCH 5 26 ATOM 26 C LIG 1 -1.853 -1.331 0.064 0.00 0.00 +0.060 C BRANCH 26 27 ATOM 27 C LIG 1 -1.650 -1.830 -1.358 0.00 0.00 -0.046 A ATOM 28 C LIG 1 -2.067 -1.160 -2.516 0.00 0.00 +0.004 A ATOM 29 C LIG 1 -1.864 -1.719 -3.785 0.00 0.00 +0.000 A ATOM 30 C LIG 1 -1.263 -2.966 -3.915 0.00 0.00 +0.000 A ATOM 31 C LIG 1 -0.861 -3.656 -2.778 0.00 0.00 +0.000 A ATOM 32 C LIG 1 -1.056 -3.095 -1.514 0.00 0.00 +0.004 A ENDBRANCH 26 27 ENDBRANCH 5 26 ENDBRANCH 3 5 BRANCH 1 33 ATOM 33 C LIG 1 1.374 1.474 -1.072 0.00 0.00 +0.102 C BRANCH 33 34 ATOM 34 C LIG 1 2.410 1.607 0.089 0.00 0.00 +0.143 C BRANCH 34 35 ATOM 35 O LIG 1 2.061 2.656 1.000 0.00 0.00 -0.389 OA ATOM 36 H LIG 1 1.128 2.492 1.271 0.00 0.00 +0.210 HD ENDBRANCH 34 35 BRANCH 34 37 ATOM 37 C LIG 1 3.801 1.956 -0.454 0.00 0.00 +0.129 C BRANCH 37 40 ATOM 38 N LIG 1 6.078 2.011 0.362 0.00 0.00 -0.304 N ATOM 39 H LIG 1 6.162 2.786 -0.284 0.00 0.00 +0.149 HD ATOM 40 C LIG 1 4.901 1.291 0.347 0.00 0.00 +0.216 C ATOM 41 O LIG 1 4.793 0.174 0.845 0.00 0.00 -0.276 OA BRANCH 38 42 ATOM 42 C LIG 1 7.343 1.490 0.893 0.00 0.00 +0.159 C BRANCH 42 43 ATOM 43 C LIG 1 7.879 0.459 -0.125 0.00 0.00 +0.234 C ATOM 44 N LIG 1 7.216 -0.744 -0.139 0.00 0.00 -0.310 N ATOM 45 H LIG 1 6.403 -0.852 0.470 0.00 0.00 +0.149 HD ATOM 46 O LIG 1 8.778 0.741 -0.914 0.00 0.00 -0.274 OA BRANCH 44 47 ATOM 47 C LIG 1 7.487 -1.784 -1.094 0.00 0.00 +0.139 C BRANCH 47 48 ATOM 48 C LIG 1 8.473 -2.790 -0.560 0.00 0.00 -0.030 A ATOM 49 C LIG 1 9.852 -2.600 -0.734 0.00 0.00 +0.005 A ATOM 50 C LIG 1 10.758 -3.542 -0.249 0.00 0.00 +0.000 A ATOM 51 C LIG 1 10.299 -4.676 0.423 0.00 0.00 +0.000 A ATOM 52 C LIG 1 8.930 -4.866 0.612 0.00 0.00 +0.000 A ATOM 53 C LIG 1 8.021 -3.926 0.125 0.00 0.00 +0.005 A ENDBRANCH 47 48 ENDBRANCH 44 47 ENDBRANCH 42 43 BRANCH 42 54 ATOM 54 C LIG 1 7.242 1.011 2.351 0.00 0.00 +0.034 C BRANCH 54 56 ATOM 55 C LIG 1 9.285 2.219 3.317 0.00 0.00 +0.007 C ATOM 56 C LIG 1 8.564 0.884 3.136 0.00 0.00 -0.015 C ATOM 57 C LIG 1 9.518 -0.162 2.557 0.00 0.00 +0.007 C ENDBRANCH 54 56 ENDBRANCH 42 54 ENDBRANCH 38 42 ENDBRANCH 37 40 ENDBRANCH 34 37 ENDBRANCH 33 34 BRANCH 33 58 ATOM 58 C LIG 1 0.987 2.831 -1.696 0.00 0.00 +0.028 C BRANCH 58 59 ATOM 59 C LIG 1 0.064 2.735 -2.932 0.00 0.00 -0.015 C ATOM 60 C LIG 1 -0.303 4.148 -3.399 0.00 0.00 +0.007 C ATOM 61 C LIG 1 0.693 1.954 -4.087 0.00 0.00 +0.007 C ENDBRANCH 58 59 ENDBRANCH 33 58 ENDBRANCH 1 33 TORSDOF 24