REMARK Name = BDB058066 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.487 -1.779 1.435 0.00 0.00 +0.176 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -1.022 -1.348 1.262 0.00 0.00 +0.238 C ATOM 3 N LIG 1 -0.527 -1.212 -0.011 0.00 0.00 -0.288 N ATOM 4 C LIG 1 0.757 -0.562 -0.232 0.00 0.00 +0.162 C ATOM 5 C LIG 1 1.095 -0.880 -1.685 0.00 0.00 +0.033 C ATOM 6 C LIG 1 -0.269 -1.066 -2.346 0.00 0.00 +0.021 C ATOM 7 C LIG 1 -1.106 -1.707 -1.247 0.00 0.00 +0.109 C ATOM 8 O LIG 1 -0.338 -1.041 2.250 0.00 0.00 -0.273 OA BRANCH 4 9 ATOM 9 C LIG 1 0.598 0.964 -0.019 0.00 0.00 +0.234 C ATOM 10 N LIG 1 1.699 1.697 0.328 0.00 0.00 -0.302 N ATOM 11 H LIG 1 1.494 2.688 0.436 0.00 0.00 +0.150 HD ATOM 12 O LIG 1 -0.469 1.549 -0.227 0.00 0.00 -0.274 OA BRANCH 10 13 ATOM 13 C LIG 1 2.816 1.232 1.161 0.00 0.00 +0.163 C BRANCH 13 14 ATOM 14 C LIG 1 3.166 2.345 2.170 0.00 0.00 +0.231 C ATOM 15 O LIG 1 2.714 3.488 2.105 0.00 0.00 -0.274 OA ATOM 16 N LIG 1 4.029 2.003 3.170 0.00 0.00 -0.328 N ATOM 17 H LIG 1 4.141 2.715 3.888 0.00 0.00 +0.145 HD ATOM 18 H LIG 1 4.102 1.046 3.502 0.00 0.00 +0.145 HD ENDBRANCH 13 14 BRANCH 13 19 ATOM 19 C LIG 1 4.036 0.763 0.348 0.00 0.00 +0.067 C BRANCH 19 20 ATOM 20 C LIG 1 4.655 1.797 -0.564 0.00 0.00 -0.045 A ATOM 21 C LIG 1 5.576 2.733 -0.069 0.00 0.00 +0.004 A ATOM 22 C LIG 1 6.146 3.682 -0.915 0.00 0.00 +0.000 A ATOM 23 C LIG 1 5.815 3.707 -2.268 0.00 0.00 +0.000 A ATOM 24 C LIG 1 4.903 2.784 -2.772 0.00 0.00 +0.000 A ATOM 25 C LIG 1 4.320 1.840 -1.924 0.00 0.00 +0.004 A ENDBRANCH 19 20 ENDBRANCH 13 19 ENDBRANCH 10 13 ENDBRANCH 4 9 ENDBRANCH 1 2 BRANCH 1 27 ATOM 26 C LIG 1 -2.222 -4.024 2.396 0.00 0.00 +0.230 C ATOM 27 N LIG 1 -2.501 -2.685 2.591 0.00 0.00 -0.301 N ATOM 28 H LIG 1 -2.179 -2.271 3.457 0.00 0.00 +0.150 HD ATOM 29 O LIG 1 -2.214 -4.528 1.272 0.00 0.00 -0.274 OA BRANCH 26 30 ATOM 30 C LIG 1 -1.994 -4.846 3.695 0.00 0.00 +0.137 C ATOM 31 C LIG 1 -0.897 -4.261 4.585 0.00 0.00 +0.034 C BRANCH 30 33 ATOM 32 C LIG 1 -0.437 -6.580 2.853 0.00 0.00 +0.101 C ATOM 33 N LIG 1 -1.769 -6.280 3.375 0.00 0.00 -0.309 NA ATOM 34 H LIG 1 -2.447 -6.529 2.648 0.00 0.00 +0.122 HD ENDBRANCH 30 33 ENDBRANCH 26 30 ENDBRANCH 1 27 BRANCH 1 35 ATOM 35 C LIG 1 -3.309 -0.502 1.710 0.00 0.00 +0.136 C BRANCH 35 36 ATOM 36 N LIG 1 -3.271 0.494 0.648 0.00 0.00 -0.309 N ATOM 37 H LIG 1 -2.446 1.095 0.588 0.00 0.00 +0.149 HD ATOM 38 C LIG 1 -4.051 0.375 -0.481 0.00 0.00 +0.244 C ATOM 39 O LIG 1 -4.828 -0.555 -0.666 0.00 0.00 -0.270 OA BRANCH 38 40 ATOM 40 C LIG 1 -3.846 1.409 -1.536 0.00 0.00 +0.037 A ATOM 41 C LIG 1 -4.098 1.065 -2.872 0.00 0.00 +0.017 A ATOM 42 C LIG 1 -3.874 1.994 -3.890 0.00 0.00 +0.049 A ATOM 43 C LIG 1 -3.402 3.265 -3.572 0.00 0.00 +0.159 A ATOM 44 C LIG 1 -3.194 3.633 -2.243 0.00 0.00 +0.049 A ATOM 45 C LIG 1 -3.411 2.704 -1.226 0.00 0.00 +0.017 A BRANCH 43 46 ATOM 46 O LIG 1 -3.218 4.153 -4.598 0.00 0.00 -0.322 OA BRANCH 46 47 ATOM 47 S LIG 1 -1.712 4.732 -4.866 0.00 0.00 +0.292 S ATOM 48 F LIG 1 -0.714 3.534 -4.538 0.00 0.00 -0.027 F ATOM 49 O LIG 1 -1.558 4.969 -6.288 0.00 0.00 -0.103 OA ATOM 50 O LIG 1 -1.415 5.762 -3.891 0.00 0.00 -0.103 OA ENDBRANCH 46 47 ENDBRANCH 43 46 ENDBRANCH 38 40 ENDBRANCH 35 36 ENDBRANCH 1 35 TORSDOF 14