REMARK Name = BDB043550 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.573 0.010 1.074 0.00 0.00 -0.288 N ATOM 2 C LIG 1 -0.060 -1.121 0.253 0.00 0.00 +0.114 C ATOM 3 C LIG 1 1.480 -1.310 0.418 0.00 0.00 +0.045 C ATOM 4 C LIG 1 2.266 0.006 0.553 0.00 0.00 +0.026 C ATOM 5 C LIG 1 1.466 1.299 0.330 0.00 0.00 +0.050 C ATOM 6 C LIG 1 1.170 1.569 -1.157 0.00 0.00 +0.021 C ATOM 7 C LIG 1 0.132 1.220 1.091 0.00 0.00 +0.223 C ATOM 8 O LIG 1 -0.314 2.229 1.643 0.00 0.00 -0.275 OA ENDROOT BRANCH 2 9 ATOM 9 C LIG 1 -0.767 -2.462 0.480 0.00 0.00 -0.026 A ATOM 10 C LIG 1 -0.630 -3.187 1.676 0.00 0.00 +0.007 A ATOM 11 C LIG 1 -1.276 -4.414 1.847 0.00 0.00 +0.020 A ATOM 12 C LIG 1 -2.069 -4.929 0.826 0.00 0.00 +0.041 A ATOM 13 CL LIG 1 -2.866 -6.438 1.042 0.00 0.00 -0.084 Cl ATOM 14 C LIG 1 -2.221 -4.228 -0.366 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -1.571 -3.003 -0.539 0.00 0.00 +0.007 A ENDBRANCH 2 9 BRANCH 3 16 ATOM 16 C LIG 1 2.103 -2.210 -0.648 0.00 0.00 -0.041 A ATOM 17 C LIG 1 2.013 -1.915 -2.017 0.00 0.00 +0.024 A ATOM 18 C LIG 1 2.595 -2.762 -2.963 0.00 0.00 +0.041 A ATOM 19 CL LIG 1 2.471 -2.381 -4.637 0.00 0.00 -0.084 Cl ATOM 20 C LIG 1 3.274 -3.909 -2.565 0.00 0.00 +0.020 A ATOM 21 C LIG 1 3.373 -4.214 -1.209 0.00 0.00 +0.002 A ATOM 22 C LIG 1 2.793 -3.370 -0.258 0.00 0.00 +0.004 A ENDBRANCH 3 16 BRANCH 1 23 ATOM 23 C LIG 1 -2.007 0.036 1.502 0.00 0.00 +0.101 C BRANCH 23 24 ATOM 24 C LIG 1 -2.088 0.304 3.003 0.00 0.00 +0.011 C ATOM 25 C LIG 1 -2.004 -0.807 4.021 0.00 0.00 +0.006 C ATOM 26 C LIG 1 -3.316 -0.120 3.777 0.00 0.00 +0.006 C ENDBRANCH 23 24 BRANCH 23 27 ATOM 27 C LIG 1 -2.889 1.052 0.749 0.00 0.00 +0.189 C BRANCH 27 28 ATOM 28 S LIG 1 -3.460 0.411 -0.813 0.00 0.00 -0.024 S ATOM 29 O LIG 1 -4.299 -0.739 -0.527 0.00 0.00 -0.174 OA ATOM 30 O LIG 1 -2.306 0.261 -1.682 0.00 0.00 -0.174 OA BRANCH 28 32 ATOM 31 C LIG 1 -5.053 1.198 -2.885 0.00 0.00 +0.035 C ATOM 32 C LIG 1 -4.527 1.714 -1.534 0.00 0.00 +0.080 C ATOM 33 C LIG 1 -5.718 2.007 -0.612 0.00 0.00 +0.035 C ATOM 34 C LIG 1 -3.719 2.998 -1.769 0.00 0.00 +0.035 C ENDBRANCH 28 32 ENDBRANCH 27 28 ENDBRANCH 23 27 ENDBRANCH 1 23 BRANCH 5 35 ATOM 35 C LIG 1 2.260 2.514 0.919 0.00 0.00 +0.073 C BRANCH 35 36 ATOM 36 C LIG 1 3.665 2.704 0.403 0.00 0.00 +0.060 A ATOM 37 N LIG 1 3.817 3.204 -0.850 0.00 0.00 -0.256 NA ATOM 38 C LIG 1 5.093 3.364 -1.285 0.00 0.00 +0.146 A ATOM 39 CA LIG 1 6.176 3.036 -0.492 0.00 0.00 +0.165 A ATOM 40 N LIG 1 6.053 2.534 0.773 0.00 0.00 -0.245 NA ATOM 41 C LIG 1 4.771 2.384 1.192 0.00 0.00 +0.135 A BRANCH 39 42 ATOM 42 C LIG 1 7.559 3.222 -0.991 0.00 0.00 +0.357 C ATOM 43 O LIG 1 7.849 3.657 -2.091 0.00 0.00 -0.243 OA BRANCH 42 44 ATOM 44 OXT LIG 1 8.457 2.840 -0.051 0.00 0.00 -0.476 OA ATOM 45 HXT LIG 1 7.974 2.528 0.750 0.00 0.00 +0.295 HD ENDBRANCH 42 44 ENDBRANCH 39 42 ENDBRANCH 35 36 ENDBRANCH 5 35 TORSDOF 11