REMARK Name = BDB017339 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.038 2.450 2.034 0.00 0.00 +0.143 A ATOM 2 C LIG 1 -0.670 2.959 3.161 0.00 0.00 +0.099 A ATOM 3 CL LIG 1 -0.011 4.220 4.127 0.00 0.00 -0.078 Cl ATOM 4 C LIG 1 -1.872 2.382 3.494 0.00 0.00 +0.137 A ATOM 5 N LIG 1 -2.438 1.380 2.793 0.00 0.00 -0.221 NA ATOM 6 C LIG 1 -1.775 0.945 1.712 0.00 0.00 +0.221 A ATOM 7 N LIG 1 -0.597 1.456 1.313 0.00 0.00 -0.198 NA ENDROOT BRANCH 1 8 ATOM 8 N LIG 1 1.180 3.019 1.598 0.00 0.00 -0.325 N ATOM 9 H LIG 1 1.790 3.129 2.406 0.00 0.00 +0.148 HD BRANCH 8 15 ATOM 10 N LIG 1 3.188 0.285 -1.572 0.00 0.00 -0.166 NA ATOM 11 C LIG 1 2.279 1.053 -2.450 0.00 0.00 +0.114 C ATOM 12 C LIG 1 2.337 2.478 -1.893 0.00 0.00 +0.011 C ATOM 13 C LIG 1 3.664 2.560 -1.115 0.00 0.00 +0.011 C ATOM 14 C LIG 1 3.273 2.866 0.336 0.00 0.00 +0.027 C ATOM 15 C LIG 1 1.839 2.351 0.480 0.00 0.00 +0.072 C ATOM 16 C LIG 1 1.237 2.760 -0.864 0.00 0.00 +0.027 C ATOM 17 C LIG 1 4.319 1.185 -1.285 0.00 0.00 +0.114 C BRANCH 10 18 ATOM 18 S LIG 1 3.536 -1.267 -2.103 0.00 0.00 +0.097 S ATOM 19 O LIG 1 2.286 -1.968 -2.268 0.00 0.00 -0.141 OA ATOM 20 O LIG 1 4.520 -1.196 -3.155 0.00 0.00 -0.141 OA BRANCH 18 21 ATOM 21 N LIG 1 4.234 -1.891 -0.718 0.00 0.00 -0.180 NA ATOM 22 H LIG 1 3.727 -2.738 -0.462 0.00 0.00 +0.149 HD BRANCH 21 24 ATOM 23 C LIG 1 6.143 -2.356 0.711 0.00 0.00 +0.022 C ATOM 24 C LIG 1 5.697 -2.032 -0.704 0.00 0.00 +0.103 C ENDBRANCH 21 24 ENDBRANCH 18 21 ENDBRANCH 10 18 ENDBRANCH 8 15 ENDBRANCH 1 8 BRANCH 6 25 ATOM 25 N LIG 1 -2.272 -0.090 0.921 0.00 0.00 -0.281 N ATOM 26 H LIG 1 -1.610 -0.260 0.174 0.00 0.00 +0.155 HD BRANCH 25 27 ATOM 27 C LIG 1 -3.400 -0.817 1.025 0.00 0.00 +0.071 A ATOM 28 C LIG 1 -3.757 -1.823 0.162 0.00 0.00 +0.131 A ATOM 29 N LIG 1 -4.961 -2.292 0.608 0.00 0.00 -0.267 N ATOM 30 N LIG 1 -5.404 -1.666 1.719 0.00 0.00 -0.178 NA ATOM 31 C LIG 1 -4.448 -0.761 1.965 0.00 0.00 +0.157 A BRANCH 29 32 ATOM 32 C LIG 1 -5.734 -3.381 0.042 0.00 0.00 +0.174 C BRANCH 32 33 ATOM 33 C LIG 1 -6.582 -2.985 -1.171 0.00 0.00 +0.133 C ATOM 34 C LIG 1 -7.457 -1.757 -0.948 0.00 0.00 +0.039 C BRANCH 33 35 ATOM 35 O LIG 1 -5.742 -2.782 -2.312 0.00 0.00 -0.390 OA ATOM 36 H LIG 1 -6.302 -2.457 -3.039 0.00 0.00 +0.210 HD ENDBRANCH 33 35 ENDBRANCH 32 33 ENDBRANCH 29 32 ENDBRANCH 25 27 ENDBRANCH 6 25 TORSDOF 10