REMARK Name = BDB044407 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.246 -0.154 0.533 0.00 0.00 +0.165 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 3.378 0.749 -0.373 0.00 0.00 +0.234 C ATOM 3 N LIG 1 2.178 0.941 0.269 0.00 0.00 -0.302 N ATOM 4 H LIG 1 1.869 1.873 0.526 0.00 0.00 +0.150 HD ATOM 5 O LIG 1 3.713 -0.337 -0.838 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 4.280 1.998 -0.411 0.00 0.00 +0.166 C BRANCH 6 8 ATOM 7 C LIG 1 6.268 0.963 0.540 0.00 0.00 +0.401 C ATOM 8 N LIG 1 5.669 1.581 -0.519 0.00 0.00 -0.270 N ATOM 9 H LIG 1 5.994 1.231 -1.414 0.00 0.00 +0.153 HD ATOM 10 O LIG 1 5.780 0.874 1.660 0.00 0.00 -0.226 OA BRANCH 7 11 ATOM 11 O LIG 1 7.448 0.436 0.143 0.00 0.00 -0.451 OA BRANCH 11 13 ATOM 12 C LIG 1 9.041 0.665 1.953 0.00 0.00 +0.048 C ATOM 13 C LIG 1 8.183 -0.286 1.141 0.00 0.00 +0.230 C ENDBRANCH 11 13 ENDBRANCH 7 11 ENDBRANCH 6 8 BRANCH 6 14 ATOM 14 C LIG 1 3.848 2.994 -1.497 0.00 0.00 +0.067 C BRANCH 14 15 ATOM 15 C LIG 1 4.070 2.530 -2.918 0.00 0.00 -0.045 A ATOM 16 C LIG 1 5.242 2.880 -3.603 0.00 0.00 +0.004 A ATOM 17 C LIG 1 5.459 2.439 -4.909 0.00 0.00 +0.000 A ATOM 18 C LIG 1 4.507 1.645 -5.544 0.00 0.00 +0.000 A ATOM 19 C LIG 1 3.337 1.294 -4.874 0.00 0.00 +0.000 A ATOM 20 C LIG 1 3.117 1.734 -3.568 0.00 0.00 +0.004 A ENDBRANCH 14 15 ENDBRANCH 6 14 ENDBRANCH 2 6 ENDBRANCH 1 3 BRANCH 1 21 ATOM 21 C LIG 1 -0.165 0.359 0.203 0.00 0.00 +0.234 C ATOM 22 N LIG 1 -1.104 -0.625 -0.012 0.00 0.00 -0.308 N ATOM 23 H LIG 1 -0.806 -1.590 0.048 0.00 0.00 +0.149 HD ATOM 24 O LIG 1 -0.451 1.558 0.188 0.00 0.00 -0.274 OA BRANCH 22 25 ATOM 25 C LIG 1 -2.516 -0.335 -0.288 0.00 0.00 +0.102 C BRANCH 25 26 ATOM 26 C LIG 1 -3.146 -1.469 -1.131 0.00 0.00 +0.028 C BRANCH 26 27 ATOM 27 C LIG 1 -3.669 -2.728 -0.392 0.00 0.00 -0.009 C ATOM 28 C LIG 1 -4.405 -3.660 -1.378 0.00 0.00 +0.003 C ATOM 29 C LIG 1 -3.459 -4.408 -2.317 0.00 0.00 +0.000 C ATOM 30 C LIG 1 -2.377 -5.163 -1.550 0.00 0.00 +0.000 C ATOM 31 C LIG 1 -1.634 -4.258 -0.571 0.00 0.00 +0.000 C ATOM 32 C LIG 1 -2.603 -3.536 0.363 0.00 0.00 +0.003 C ENDBRANCH 26 27 ENDBRANCH 25 26 BRANCH 25 33 ATOM 33 C LIG 1 -3.300 0.039 1.007 0.00 0.00 +0.136 C BRANCH 33 34 ATOM 34 O LIG 1 -2.665 1.107 1.725 0.00 0.00 -0.390 OA ATOM 35 H LIG 1 -2.032 1.551 1.121 0.00 0.00 +0.210 HD ENDBRANCH 33 34 BRANCH 33 36 ATOM 36 C LIG 1 -4.732 0.503 0.721 0.00 0.00 +0.056 C BRANCH 36 37 ATOM 37 C LIG 1 -5.505 0.756 2.014 0.00 0.00 +0.169 C BRANCH 37 38 ATOM 38 S LIG 1 -7.131 1.449 1.731 0.00 0.00 -0.029 S ATOM 39 O LIG 1 -7.999 0.902 2.760 0.00 0.00 -0.174 OA ATOM 40 O LIG 1 -7.473 1.279 0.331 0.00 0.00 -0.174 OA BRANCH 38 41 ATOM 41 C LIG 1 -6.951 3.212 2.068 0.00 0.00 +0.124 C ATOM 42 C LIG 1 -8.308 3.904 1.951 0.00 0.00 +0.031 C ATOM 43 C LIG 1 -5.934 3.874 1.147 0.00 0.00 +0.031 C ENDBRANCH 38 41 ENDBRANCH 37 38 ENDBRANCH 36 37 ENDBRANCH 33 36 ENDBRANCH 25 33 ENDBRANCH 22 25 ENDBRANCH 1 21 BRANCH 1 44 ATOM 44 C LIG 1 1.293 -0.586 2.009 0.00 0.00 +0.086 C BRANCH 44 45 ATOM 45 C LIG 1 2.383 -1.560 2.310 0.00 0.00 +0.038 A ATOM 46 N LIG 1 3.721 -1.241 2.341 0.00 0.00 -0.348 N ATOM 47 H LIG 1 4.153 -0.343 2.146 0.00 0.00 +0.166 HD ATOM 48 C LIG 1 4.406 -2.382 2.652 0.00 0.00 +0.196 A ATOM 49 N LIG 1 3.598 -3.399 2.840 0.00 0.00 -0.244 NA ATOM 50 C LIG 1 2.341 -2.901 2.630 0.00 0.00 +0.133 A ENDBRANCH 44 45 ENDBRANCH 1 44 TORSDOF 19