REMARK Name = BDB043684 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.940 1.876 -1.683 0.00 0.00 +0.165 C ENDROOT BRANCH 1 4 ATOM 2 N LIG 1 -1.324 1.129 -1.054 0.00 0.00 -0.308 N ATOM 3 H LIG 1 -1.508 2.130 -1.002 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 -0.076 0.735 -1.480 0.00 0.00 +0.234 C ATOM 5 O LIG 1 0.190 -0.428 -1.781 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 -2.458 0.220 -0.807 0.00 0.00 +0.102 C BRANCH 6 7 ATOM 7 C LIG 1 -3.603 1.030 -0.156 0.00 0.00 +0.028 C BRANCH 7 8 ATOM 8 C LIG 1 -3.242 1.708 1.186 0.00 0.00 -0.009 C ATOM 9 C LIG 1 -2.836 0.681 2.265 0.00 0.00 +0.003 C ATOM 10 C LIG 1 -3.076 1.165 3.701 0.00 0.00 +0.000 C ATOM 11 C LIG 1 -2.999 2.682 3.811 0.00 0.00 +0.000 C ATOM 12 C LIG 1 -4.049 3.367 2.935 0.00 0.00 +0.000 C ATOM 13 C LIG 1 -4.415 2.568 1.681 0.00 0.00 +0.003 C ENDBRANCH 7 8 ENDBRANCH 6 7 BRANCH 6 14 ATOM 14 C LIG 1 -2.857 -0.526 -2.127 0.00 0.00 +0.147 C BRANCH 14 20 ATOM 15 C LIG 1 -4.687 -3.326 -2.286 0.00 0.00 +0.076 C ATOM 16 N LIG 1 -4.978 -2.769 -3.599 0.00 0.00 -0.301 N ATOM 17 C LIG 1 -4.918 -3.579 -4.797 0.00 0.00 +0.132 C ATOM 18 C LIG 1 -4.609 -1.422 -3.659 0.00 0.00 +0.221 C ATOM 19 O LIG 1 -4.491 -0.745 -4.674 0.00 0.00 -0.275 OA ATOM 20 C LIG 1 -4.332 -0.926 -2.254 0.00 0.00 +0.107 C ATOM 21 C LIG 1 -4.771 -2.102 -1.374 0.00 0.00 +0.038 C BRANCH 15 23 ATOM 22 C LIG 1 -5.322 -5.029 -0.500 0.00 0.00 +0.006 C ATOM 23 C LIG 1 -5.647 -4.447 -1.870 0.00 0.00 +0.019 C ENDBRANCH 15 23 ENDBRANCH 14 20 BRANCH 14 24 ATOM 24 O LIG 1 -2.052 -1.715 -2.231 0.00 0.00 -0.389 OA ATOM 25 H LIG 1 -1.113 -1.432 -2.158 0.00 0.00 +0.210 HD ENDBRANCH 14 24 ENDBRANCH 6 14 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 26 ATOM 26 N LIG 1 2.268 1.271 -1.550 0.00 0.00 -0.302 N ATOM 27 H LIG 1 2.447 0.481 -2.162 0.00 0.00 +0.150 HD ATOM 28 C LIG 1 2.914 1.267 -0.326 0.00 0.00 +0.234 C ATOM 29 O LIG 1 2.519 1.932 0.631 0.00 0.00 -0.274 OA BRANCH 28 30 ATOM 30 C LIG 1 4.162 0.363 -0.263 0.00 0.00 +0.166 C BRANCH 30 31 ATOM 31 N LIG 1 5.008 0.790 0.838 0.00 0.00 -0.269 N ATOM 32 H LIG 1 4.559 1.109 1.690 0.00 0.00 +0.153 HD ATOM 33 C LIG 1 6.325 0.472 0.915 0.00 0.00 +0.401 C ATOM 34 O LIG 1 6.967 -0.047 0.016 0.00 0.00 -0.226 OA BRANCH 33 35 ATOM 35 O LIG 1 6.780 0.797 2.144 0.00 0.00 -0.445 OA BRANCH 35 36 ATOM 36 C LIG 1 8.168 0.584 2.508 0.00 0.00 +0.107 C ATOM 37 C LIG 1 8.555 -0.899 2.432 0.00 0.00 +0.055 C ATOM 38 C LIG 1 8.258 1.039 3.973 0.00 0.00 +0.055 C ATOM 39 C LIG 1 9.099 1.456 1.657 0.00 0.00 +0.055 C ENDBRANCH 35 36 ENDBRANCH 33 35 ENDBRANCH 30 31 BRANCH 30 40 ATOM 40 C LIG 1 3.786 -1.131 -0.190 0.00 0.00 +0.067 C BRANCH 40 41 ATOM 41 C LIG 1 3.135 -1.569 1.106 0.00 0.00 -0.045 A ATOM 42 C LIG 1 3.920 -2.002 2.184 0.00 0.00 +0.004 A ATOM 43 C LIG 1 3.324 -2.416 3.377 0.00 0.00 +0.000 A ATOM 44 C LIG 1 1.935 -2.401 3.508 0.00 0.00 +0.000 A ATOM 45 C LIG 1 1.146 -1.966 2.446 0.00 0.00 +0.000 A ATOM 46 C LIG 1 1.743 -1.552 1.252 0.00 0.00 +0.004 A ENDBRANCH 40 41 ENDBRANCH 30 40 ENDBRANCH 28 30 ENDBRANCH 1 26 BRANCH 1 47 ATOM 47 C LIG 1 0.762 2.493 -3.083 0.00 0.00 +0.086 C BRANCH 47 48 ATOM 48 C LIG 1 -0.523 3.237 -3.232 0.00 0.00 +0.038 A ATOM 49 N LIG 1 -1.563 2.804 -4.026 0.00 0.00 -0.348 N ATOM 50 H LIG 1 -1.580 1.985 -4.625 0.00 0.00 +0.166 HD ATOM 51 C LIG 1 -2.599 3.680 -3.857 0.00 0.00 +0.196 A ATOM 52 N LIG 1 -2.269 4.660 -3.047 0.00 0.00 -0.244 NA ATOM 53 C LIG 1 -0.973 4.416 -2.679 0.00 0.00 +0.133 A ENDBRANCH 47 48 ENDBRANCH 1 47 TORSDOF 17