REMARK Name = BDB055010 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.993 2.099 -0.108 0.00 0.00 +0.016 A ATOM 2 C LIG 1 2.322 2.016 1.114 0.00 0.00 +0.017 A ATOM 3 C LIG 1 0.921 2.009 1.158 0.00 0.00 +0.024 A ATOM 4 C LIG 1 0.174 2.091 -0.017 0.00 0.00 +0.033 A ATOM 5 C LIG 1 0.850 2.184 -1.238 0.00 0.00 +0.024 A ATOM 6 C LIG 1 2.248 2.196 -1.285 0.00 0.00 +0.017 A ENDROOT BRANCH 4 7 ATOM 7 N LIG 1 -1.234 2.084 -0.061 0.00 0.00 -0.284 N ATOM 8 H LIG 1 -1.645 2.115 -0.984 0.00 0.00 +0.155 HD ATOM 9 C LIG 1 -2.119 2.019 1.008 0.00 0.00 +0.231 C ATOM 10 O LIG 1 -1.817 1.983 2.198 0.00 0.00 -0.274 OA BRANCH 9 11 ATOM 11 C LIG 1 -3.588 2.001 0.554 0.00 0.00 +0.180 C BRANCH 11 12 ATOM 12 N LIG 1 -4.118 0.635 0.498 0.00 0.00 -0.293 NA ATOM 13 C LIG 1 -5.566 0.589 0.269 0.00 0.00 +0.097 C ATOM 14 C LIG 1 -5.837 -0.720 -0.477 0.00 0.00 +0.090 C ATOM 15 C LIG 1 -4.473 -1.404 -0.528 0.00 0.00 +0.029 C ATOM 16 C LIG 1 -3.498 -0.241 -0.488 0.00 0.00 +0.085 C BRANCH 14 17 ATOM 17 C LIG 1 -6.926 -1.562 0.173 0.00 0.00 +0.220 C ATOM 18 N LIG 1 -8.202 -1.045 0.179 0.00 0.00 -0.295 N ATOM 19 C LIG 1 -9.296 -1.759 0.839 0.00 0.00 +0.183 C ATOM 20 C LIG 1 -10.490 -0.822 0.728 0.00 0.00 +0.266 C ATOM 21 F LIG 1 -10.568 -0.007 1.809 0.00 0.00 -0.204 F ATOM 22 F LIG 1 -11.661 -1.478 0.619 0.00 0.00 -0.204 F ATOM 23 C LIG 1 -10.194 -0.001 -0.513 0.00 0.00 +0.096 C ATOM 24 C LIG 1 -8.688 0.189 -0.423 0.00 0.00 +0.114 C ATOM 25 O LIG 1 -6.696 -2.675 0.645 0.00 0.00 -0.275 OA ENDBRANCH 14 17 ENDBRANCH 11 12 ENDBRANCH 9 11 ENDBRANCH 4 7 BRANCH 1 26 ATOM 26 S LIG 1 4.771 2.137 -0.148 0.00 0.00 -0.048 S BRANCH 26 33 ATOM 27 C LIG 1 6.867 -1.118 -0.481 0.00 0.00 +0.153 A ATOM 28 C LIG 1 5.968 -1.959 -1.225 0.00 0.00 +0.105 A ATOM 29 N LIG 1 4.752 -1.451 -1.569 0.00 0.00 -0.234 N ATOM 30 C LIG 1 4.046 -2.394 -2.264 0.00 0.00 +0.113 A ATOM 31 C LIG 1 4.827 -3.526 -2.371 0.00 0.00 +0.022 A ATOM 32 N LIG 1 4.328 -0.220 -1.274 0.00 0.00 -0.139 NA ATOM 33 C LIG 1 5.182 0.478 -0.597 0.00 0.00 +0.214 A ATOM 34 C LIG 1 6.050 -3.251 -1.708 0.00 0.00 +0.033 A ATOM 35 N LIG 1 6.430 0.072 -0.196 0.00 0.00 -0.203 NA BRANCH 27 36 ATOM 36 N LIG 1 8.109 -1.592 -0.123 0.00 0.00 -0.281 N ATOM 37 H LIG 1 8.365 -2.514 -0.445 0.00 0.00 +0.155 HD BRANCH 36 43 ATOM 38 C LIG 1 10.829 1.663 2.498 0.00 0.00 +0.065 C ATOM 39 C LIG 1 10.259 0.539 1.728 0.00 0.00 +0.035 A ATOM 40 N LIG 1 10.969 -0.587 1.435 0.00 0.00 -0.280 N ATOM 41 H LIG 1 11.927 -0.805 1.687 0.00 0.00 +0.189 HD ATOM 42 N LIG 1 10.275 -1.496 0.736 0.00 0.00 -0.158 NA ATOM 43 C LIG 1 9.072 -0.937 0.554 0.00 0.00 +0.146 A ATOM 44 C LIG 1 9.017 0.336 1.166 0.00 0.00 +0.068 A ENDBRANCH 36 43 ENDBRANCH 27 36 ENDBRANCH 26 33 ENDBRANCH 1 26 TORSDOF 8