REMARK Name = BDB060187 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.053 -1.248 0.172 0.00 0.00 +0.057 A ATOM 2 C LIG 1 -1.958 -0.596 -0.385 0.00 0.00 -0.002 A ATOM 3 C LIG 1 -1.597 0.850 -0.376 0.00 0.00 +0.058 C ATOM 4 C LIG 1 -0.412 0.877 -1.354 0.00 0.00 +0.111 C ATOM 5 N LIG 1 0.107 -0.499 -1.511 0.00 0.00 -0.314 N ATOM 6 C LIG 1 -0.925 -1.315 -0.999 0.00 0.00 +0.036 A ATOM 7 C LIG 1 -0.992 -2.699 -1.087 0.00 0.00 +0.023 A ATOM 8 C LIG 1 -2.095 -3.364 -0.547 0.00 0.00 +0.004 A ATOM 9 C LIG 1 -3.120 -2.642 0.077 0.00 0.00 +0.025 A ENDROOT BRANCH 1 10 ATOM 10 N LIG 1 -4.103 -0.559 0.851 0.00 0.00 -0.194 N BRANCH 10 11 ATOM 11 S LIG 1 -5.557 -0.257 0.050 0.00 0.00 +0.075 S ATOM 12 O LIG 1 -5.996 -1.459 -0.624 0.00 0.00 -0.150 OA ATOM 13 O LIG 1 -6.430 0.420 0.992 0.00 0.00 -0.150 OA BRANCH 11 17 ATOM 14 C LIG 1 -4.468 2.791 -3.180 0.00 0.00 +0.120 A ATOM 15 C LIG 1 -4.346 1.423 -3.434 0.00 0.00 +0.047 A ATOM 16 C LIG 1 -4.680 0.490 -2.448 0.00 0.00 +0.032 A ATOM 17 C LIG 1 -5.119 0.932 -1.197 0.00 0.00 +0.109 A ATOM 18 C LIG 1 -5.280 2.297 -0.943 0.00 0.00 +0.032 A ATOM 19 C LIG 1 -4.945 3.220 -1.935 0.00 0.00 +0.047 A BRANCH 14 21 ATOM 20 C LIG 1 -3.748 3.417 -5.357 0.00 0.00 +0.277 C ATOM 21 O LIG 1 -4.160 3.799 -4.051 0.00 0.00 -0.495 OA ENDBRANCH 14 21 ENDBRANCH 11 17 ENDBRANCH 10 11 BRANCH 10 22 ATOM 22 C LIG 1 -3.789 0.174 2.093 0.00 0.00 +0.228 C BRANCH 22 23 ATOM 23 C LIG 1 -4.441 -0.528 3.280 0.00 0.00 +0.251 C ATOM 24 N LIG 1 -5.800 -0.248 3.477 0.00 0.00 -0.188 N ATOM 25 H LIG 1 -6.333 0.276 2.774 0.00 0.00 +0.176 HD ATOM 26 O LIG 1 -3.828 -1.320 3.985 0.00 0.00 -0.272 OA BRANCH 24 27 ATOM 27 S LIG 1 -6.738 -0.881 4.684 0.00 0.00 +0.048 S ATOM 28 O LIG 1 -8.099 -0.516 4.346 0.00 0.00 -0.155 OA ATOM 29 O LIG 1 -6.167 -0.495 5.956 0.00 0.00 -0.155 OA BRANCH 27 30 ATOM 30 C LIG 1 -6.680 -2.689 4.528 0.00 0.00 +0.151 C ATOM 31 C LIG 1 -7.242 -3.415 5.723 0.00 0.00 +0.030 C ATOM 32 C LIG 1 -5.759 -3.408 5.474 0.00 0.00 +0.030 C ENDBRANCH 27 30 ENDBRANCH 24 27 ENDBRANCH 22 23 ENDBRANCH 10 22 ENDBRANCH 1 10 BRANCH 5 33 ATOM 33 C LIG 1 1.483 -0.815 -1.038 0.00 0.00 +0.192 C BRANCH 33 34 ATOM 34 C LIG 1 2.471 -0.434 -2.141 0.00 0.00 -0.015 A ATOM 35 C LIG 1 2.972 0.870 -2.294 0.00 0.00 +0.051 A ATOM 36 C LIG 1 3.868 1.188 -3.323 0.00 0.00 +0.120 A ATOM 37 C LIG 1 4.263 0.197 -4.221 0.00 0.00 +0.045 A ATOM 38 C LIG 1 3.762 -1.100 -4.094 0.00 0.00 +0.004 A ATOM 39 C LIG 1 2.869 -1.411 -3.068 0.00 0.00 +0.006 A BRANCH 36 40 ATOM 40 O LIG 1 4.278 2.494 -3.338 0.00 0.00 -0.495 OA ATOM 41 C LIG 1 5.198 2.868 -4.356 0.00 0.00 +0.277 C ENDBRANCH 36 40 ENDBRANCH 33 34 BRANCH 33 42 ATOM 42 C LIG 1 1.843 -0.261 0.375 0.00 0.00 +0.257 C ATOM 43 N LIG 1 3.206 -0.345 0.741 0.00 0.00 -0.184 N ATOM 44 H LIG 1 3.920 -0.558 0.048 0.00 0.00 +0.177 HD ATOM 45 O LIG 1 1.006 0.180 1.155 0.00 0.00 -0.272 OA BRANCH 43 46 ATOM 46 S LIG 1 3.763 0.250 2.192 0.00 0.00 +0.078 S ATOM 47 O LIG 1 3.198 -0.571 3.243 0.00 0.00 -0.150 OA ATOM 48 O LIG 1 3.638 1.691 2.191 0.00 0.00 -0.150 OA BRANCH 46 49 ATOM 49 C LIG 1 5.501 -0.111 2.138 0.00 0.00 +0.150 A ATOM 50 C LIG 1 6.284 0.314 1.064 0.00 0.00 +0.147 A ATOM 51 C LIG 1 7.659 0.050 1.065 0.00 0.00 +0.051 A ATOM 52 C LIG 1 8.254 -0.622 2.143 0.00 0.00 -0.047 A ATOM 53 C LIG 1 9.728 -0.906 2.158 0.00 0.00 +0.044 C ATOM 54 C LIG 1 7.455 -1.048 3.212 0.00 0.00 +0.005 A ATOM 55 C LIG 1 6.084 -0.793 3.214 0.00 0.00 +0.033 A BRANCH 50 56 ATOM 56 O LIG 1 5.677 0.894 -0.015 0.00 0.00 -0.493 OA ATOM 57 C LIG 1 6.274 2.140 -0.383 0.00 0.00 +0.277 C ENDBRANCH 50 56 ENDBRANCH 46 49 ENDBRANCH 43 46 ENDBRANCH 33 42 ENDBRANCH 5 33 TORSDOF 15