REMARK Name = BDB043279 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.963 1.565 -0.625 0.00 0.00 +0.261 C ATOM 2 N LIG 1 0.291 1.589 -0.039 0.00 0.00 -0.306 N ATOM 3 H LIG 1 0.283 1.683 0.974 0.00 0.00 +0.149 HD ATOM 4 O LIG 1 -1.224 0.943 -1.654 0.00 0.00 -0.271 OA ENDROOT BRANCH 1 5 ATOM 5 C LIG 1 -2.020 2.461 0.095 0.00 0.00 +0.293 C BRANCH 5 6 ATOM 6 N LIG 1 -3.326 1.913 -0.178 0.00 0.00 -0.281 N ATOM 7 H LIG 1 -3.514 1.818 -1.169 0.00 0.00 +0.152 HD ATOM 8 C LIG 1 -3.866 0.988 0.678 0.00 0.00 +0.234 C ATOM 9 O LIG 1 -3.410 0.757 1.798 0.00 0.00 -0.274 OA BRANCH 8 10 ATOM 10 C LIG 1 -5.141 0.302 0.181 0.00 0.00 +0.167 C BRANCH 10 11 ATOM 11 N LIG 1 -5.219 -1.033 0.861 0.00 0.00 -0.168 NA ATOM 12 H LIG 1 -4.805 -0.935 1.796 0.00 0.00 +0.150 HD BRANCH 11 13 ATOM 13 S LIG 1 -4.378 -2.251 0.069 0.00 0.00 +0.098 S ATOM 14 O LIG 1 -4.747 -2.231 -1.323 0.00 0.00 -0.141 OA ATOM 15 O LIG 1 -3.006 -2.165 0.501 0.00 0.00 -0.141 OA BRANCH 13 16 ATOM 16 N LIG 1 -5.093 -3.575 0.801 0.00 0.00 -0.162 NA ATOM 17 C LIG 1 -4.663 -3.895 2.188 0.00 0.00 +0.138 C ATOM 18 C LIG 1 -5.572 -4.973 2.784 0.00 0.00 +0.177 C ATOM 19 O LIG 1 -6.943 -4.562 2.884 0.00 0.00 -0.377 OA ATOM 20 C LIG 1 -7.340 -3.637 1.857 0.00 0.00 +0.177 C ATOM 21 C LIG 1 -6.548 -3.789 0.554 0.00 0.00 +0.138 C ENDBRANCH 13 16 ENDBRANCH 11 13 ENDBRANCH 10 11 BRANCH 10 22 ATOM 22 C LIG 1 -6.344 1.165 0.589 0.00 0.00 +0.065 C BRANCH 22 23 ATOM 23 C LIG 1 -7.661 0.645 0.061 0.00 0.00 -0.045 A ATOM 24 C LIG 1 -8.568 0.006 0.918 0.00 0.00 +0.004 A ATOM 25 C LIG 1 -9.781 -0.480 0.429 0.00 0.00 +0.000 A ATOM 26 C LIG 1 -10.099 -0.331 -0.919 0.00 0.00 +0.000 A ATOM 27 C LIG 1 -9.205 0.302 -1.780 0.00 0.00 +0.000 A ATOM 28 C LIG 1 -7.990 0.786 -1.294 0.00 0.00 +0.004 A ENDBRANCH 22 23 ENDBRANCH 10 22 ENDBRANCH 8 10 ENDBRANCH 5 6 BRANCH 5 29 ATOM 29 O LIG 1 -2.036 3.761 -0.471 0.00 0.00 -0.350 OA BRANCH 29 31 ATOM 30 C LIG 1 -2.065 5.282 1.416 0.00 0.00 +0.034 C ATOM 31 C LIG 1 -1.264 4.709 0.260 0.00 0.00 +0.159 C ENDBRANCH 29 31 ENDBRANCH 5 29 ENDBRANCH 1 5 BRANCH 2 32 ATOM 32 C LIG 1 1.390 0.733 -0.501 0.00 0.00 +0.102 C BRANCH 32 33 ATOM 33 C LIG 1 1.867 1.074 -1.933 0.00 0.00 +0.028 C BRANCH 33 34 ATOM 34 C LIG 1 2.726 2.346 -2.122 0.00 0.00 -0.009 C ATOM 35 C LIG 1 2.007 3.633 -1.688 0.00 0.00 +0.003 C ATOM 36 C LIG 1 2.832 4.885 -1.984 0.00 0.00 +0.000 C ATOM 37 C LIG 1 3.253 4.958 -3.446 0.00 0.00 +0.000 C ATOM 38 C LIG 1 3.989 3.694 -3.873 0.00 0.00 +0.000 C ATOM 39 C LIG 1 3.155 2.446 -3.599 0.00 0.00 +0.003 C ENDBRANCH 33 34 ENDBRANCH 32 33 BRANCH 32 40 ATOM 40 C LIG 1 2.519 0.767 0.563 0.00 0.00 +0.143 C BRANCH 40 41 ATOM 41 O LIG 1 1.902 0.547 1.850 0.00 0.00 -0.389 OA ATOM 42 H LIG 1 2.627 0.616 2.509 0.00 0.00 +0.210 HD ENDBRANCH 40 41 BRANCH 40 43 ATOM 43 C LIG 1 3.598 -0.291 0.322 0.00 0.00 +0.129 C BRANCH 43 44 ATOM 44 C LIG 1 4.742 -0.118 1.297 0.00 0.00 +0.216 C ATOM 45 N LIG 1 5.879 -0.798 0.938 0.00 0.00 -0.314 N ATOM 46 H LIG 1 5.824 -1.533 0.238 0.00 0.00 +0.149 HD ATOM 47 O LIG 1 4.648 0.552 2.322 0.00 0.00 -0.276 OA BRANCH 45 48 ATOM 48 C LIG 1 7.026 -0.873 1.824 0.00 0.00 +0.119 C BRANCH 48 49 ATOM 49 C LIG 1 8.237 -1.496 1.110 0.00 0.00 +0.103 C BRANCH 49 50 ATOM 50 N LIG 1 7.898 -2.744 0.393 0.00 0.00 -0.297 NA ATOM 51 C LIG 1 8.961 -3.074 -0.586 0.00 0.00 +0.112 C ATOM 52 C LIG 1 8.954 -4.562 -0.960 0.00 0.00 +0.175 C ATOM 53 O LIG 1 9.251 -5.411 0.157 0.00 0.00 -0.377 OA ATOM 54 C LIG 1 8.861 -4.846 1.415 0.00 0.00 +0.175 C ATOM 55 C LIG 1 7.662 -3.890 1.303 0.00 0.00 +0.112 C ENDBRANCH 49 50 ENDBRANCH 48 49 ENDBRANCH 45 48 ENDBRANCH 43 44 ENDBRANCH 40 43 ENDBRANCH 32 40 ENDBRANCH 2 32 TORSDOF 20