REMARK Name = BDB020267 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.171 0.633 0.609 0.00 0.00 +0.179 C ATOM 2 N LIG 1 0.022 -0.073 -0.024 0.00 0.00 -0.286 N ATOM 3 C LIG 1 -1.178 0.672 -0.097 0.00 0.00 +0.233 C ATOM 4 O LIG 1 -1.175 1.897 -0.235 0.00 0.00 -0.274 OA ATOM 5 C LIG 1 0.412 -0.687 -1.309 0.00 0.00 +0.127 C ATOM 6 C LIG 1 1.045 0.349 -2.265 0.00 0.00 +0.130 C ATOM 7 N LIG 1 2.163 1.030 -1.607 0.00 0.00 -0.263 N ATOM 8 C LIG 1 3.434 0.486 -1.771 0.00 0.00 +0.408 C ATOM 9 O LIG 1 3.677 -0.438 -2.543 0.00 0.00 -0.226 OA ATOM 10 C LIG 1 1.790 1.688 -0.342 0.00 0.00 +0.143 C ENDROOT BRANCH 1 12 ATOM 11 O LIG 1 -0.220 1.012 2.587 0.00 0.00 -0.274 OA ATOM 12 C LIG 1 0.866 1.170 2.027 0.00 0.00 +0.235 C ATOM 13 N LIG 1 1.926 1.792 2.657 0.00 0.00 -0.309 N ATOM 14 H LIG 1 2.824 1.871 2.198 0.00 0.00 +0.149 HD BRANCH 13 15 ATOM 15 C LIG 1 1.739 2.560 3.869 0.00 0.00 +0.146 C BRANCH 15 16 ATOM 16 C LIG 1 1.542 3.994 3.479 0.00 0.00 +0.007 A ATOM 17 S LIG 1 2.728 5.174 3.859 0.00 0.00 -0.100 S ATOM 18 C LIG 1 1.819 6.421 3.118 0.00 0.00 +0.045 A ATOM 19 C LIG 1 0.628 5.956 2.599 0.00 0.00 +0.008 A ATOM 20 C LIG 1 0.469 4.551 2.800 0.00 0.00 +0.013 A ENDBRANCH 15 16 ENDBRANCH 13 15 ENDBRANCH 1 12 BRANCH 3 21 ATOM 21 C LIG 1 -2.474 -0.135 0.219 0.00 0.00 +0.141 C BRANCH 21 22 ATOM 22 N LIG 1 -2.317 -1.574 -0.104 0.00 0.00 -0.303 NA ATOM 23 H LIG 1 -1.386 -1.845 0.222 0.00 0.00 +0.123 HD BRANCH 22 24 ATOM 24 C LIG 1 -3.305 -2.452 0.545 0.00 0.00 +0.054 C ATOM 25 C LIG 1 -3.258 -3.832 -0.145 0.00 0.00 +0.019 C ATOM 26 C LIG 1 -2.295 -4.789 0.547 0.00 0.00 +0.002 C ATOM 27 C LIG 1 -2.721 -5.061 1.992 0.00 0.00 +0.000 C ATOM 28 C LIG 1 -3.494 -3.902 2.626 0.00 0.00 +0.002 C ATOM 29 C LIG 1 -3.049 -2.558 2.066 0.00 0.00 +0.019 C ENDBRANCH 22 24 ENDBRANCH 21 22 BRANCH 21 30 ATOM 30 C LIG 1 -3.736 0.524 -0.387 0.00 0.00 +0.031 C BRANCH 30 31 ATOM 31 C LIG 1 -4.050 0.220 -1.873 0.00 0.00 -0.009 C ATOM 32 C LIG 1 -5.417 0.828 -2.268 0.00 0.00 +0.003 C ATOM 33 C LIG 1 -5.272 2.181 -2.957 0.00 0.00 +0.000 C ATOM 34 C LIG 1 -4.466 2.072 -4.253 0.00 0.00 +0.000 C ATOM 35 C LIG 1 -3.450 0.930 -4.237 0.00 0.00 +0.000 C ATOM 36 C LIG 1 -2.929 0.674 -2.828 0.00 0.00 +0.003 C ENDBRANCH 30 31 ENDBRANCH 21 30 ENDBRANCH 3 21 BRANCH 8 37 ATOM 37 O LIG 1 4.384 1.118 -0.978 0.00 0.00 -0.409 OA BRANCH 37 38 ATOM 38 C LIG 1 5.535 0.330 -0.831 0.00 0.00 +0.159 A ATOM 39 C LIG 1 5.546 -0.656 0.162 0.00 0.00 +0.115 A ATOM 40 C LIG 1 6.704 -1.456 0.275 0.00 0.00 +0.022 A ATOM 41 C LIG 1 6.685 -2.464 1.264 0.00 0.00 +0.013 A ATOM 42 C LIG 1 5.576 -2.637 2.084 0.00 0.00 +0.020 A ATOM 43 C LIG 1 4.503 -1.792 1.902 0.00 0.00 +0.111 A ATOM 44 C LIG 1 7.801 -1.206 -0.595 0.00 0.00 +0.050 A ATOM 45 CL LIG 1 9.258 -2.146 -0.520 0.00 0.00 -0.083 Cl ATOM 46 C LIG 1 7.759 -0.184 -1.549 0.00 0.00 +0.024 A ATOM 47 N LIG 1 4.471 -0.813 0.974 0.00 0.00 -0.251 NA ATOM 48 C LIG 1 6.618 0.596 -1.668 0.00 0.00 +0.050 A ENDBRANCH 37 38 ENDBRANCH 8 37 TORSDOF 10