REMARK Name = BDB050592 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.684 2.507 -0.472 0.00 0.00 +0.235 C ATOM 2 N LIG 1 -0.268 3.092 0.342 0.00 0.00 -0.303 N ATOM 3 H LIG 1 0.074 3.353 1.263 0.00 0.00 +0.149 HD ATOM 4 O LIG 1 0.400 1.706 -1.360 0.00 0.00 -0.274 OA ENDROOT BRANCH 2 5 ATOM 5 C LIG 1 -1.674 2.654 0.357 0.00 0.00 +0.159 C BRANCH 5 6 ATOM 6 C LIG 1 -1.764 1.354 1.207 0.00 0.00 +0.234 C ATOM 7 N LIG 1 -2.980 0.709 1.195 0.00 0.00 -0.310 N ATOM 8 H LIG 1 -3.692 0.983 0.533 0.00 0.00 +0.149 HD ATOM 9 O LIG 1 -0.833 0.985 1.925 0.00 0.00 -0.274 OA BRANCH 7 10 ATOM 10 C LIG 1 -3.192 -0.525 1.916 0.00 0.00 +0.139 C BRANCH 10 11 ATOM 11 C LIG 1 -2.792 -1.727 1.099 0.00 0.00 -0.030 A ATOM 12 C LIG 1 -1.719 -2.532 1.511 0.00 0.00 +0.006 A ATOM 13 C LIG 1 -1.349 -3.658 0.769 0.00 0.00 +0.011 A ATOM 14 C LIG 1 -2.046 -3.994 -0.397 0.00 0.00 +0.014 A ATOM 15 C LIG 1 -3.106 -3.187 -0.826 0.00 0.00 +0.011 A ATOM 16 C LIG 1 -3.478 -2.062 -0.080 0.00 0.00 +0.006 A BRANCH 14 17 ATOM 17 C LIG 1 -1.651 -5.207 -1.168 0.00 0.00 +0.116 C ATOM 18 N LIG 1 -2.496 -5.909 -1.855 0.00 0.00 -0.285 NA ATOM 19 H LIG 1 -3.446 -5.550 -1.748 0.00 0.00 +0.188 HD BRANCH 17 20 ATOM 20 N LIG 1 -0.359 -5.635 -1.169 0.00 0.00 -0.343 N ATOM 21 H LIG 1 -0.214 -6.351 -1.874 0.00 0.00 +0.144 HD ATOM 22 H LIG 1 0.356 -4.917 -1.228 0.00 0.00 +0.144 HD ENDBRANCH 17 20 ENDBRANCH 14 17 ENDBRANCH 10 11 ENDBRANCH 7 10 ENDBRANCH 5 6 BRANCH 5 23 ATOM 23 C LIG 1 -2.348 2.553 -1.028 0.00 0.00 +0.041 C BRANCH 23 24 ATOM 24 C LIG 1 -2.137 3.765 -1.938 0.00 0.00 +0.098 C BRANCH 24 25 ATOM 25 C LIG 1 -2.795 5.016 -1.406 0.00 0.00 +0.211 C ATOM 26 O LIG 1 -3.557 5.046 -0.445 0.00 0.00 -0.276 OA ATOM 27 N LIG 1 -2.483 6.147 -2.099 0.00 0.00 -0.329 N ATOM 28 H LIG 1 -2.960 6.998 -1.829 0.00 0.00 +0.145 HD ATOM 29 H LIG 1 -2.013 6.125 -2.993 0.00 0.00 +0.145 HD ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 5 23 ENDBRANCH 2 5 BRANCH 1 30 ATOM 30 C LIG 1 2.119 2.981 -0.225 0.00 0.00 +0.190 C BRANCH 30 32 ATOM 31 C LIG 1 1.817 5.424 -0.918 0.00 0.00 +0.040 C ATOM 32 C LIG 1 2.478 4.088 -1.245 0.00 0.00 +0.139 C BRANCH 32 33 ATOM 33 O LIG 1 3.902 4.277 -1.233 0.00 0.00 -0.390 OA ATOM 34 H LIG 1 4.110 5.006 -1.845 0.00 0.00 +0.210 HD ENDBRANCH 32 33 ENDBRANCH 30 32 BRANCH 30 35 ATOM 35 N LIG 1 3.081 1.861 -0.405 0.00 0.00 -0.180 NA ATOM 36 H LIG 1 4.021 2.194 -0.667 0.00 0.00 +0.149 HD BRANCH 35 37 ATOM 37 S LIG 1 3.155 0.675 0.777 0.00 0.00 +0.034 S ATOM 38 O LIG 1 2.735 1.292 2.019 0.00 0.00 -0.158 OA ATOM 39 O LIG 1 4.481 0.112 0.632 0.00 0.00 -0.158 OA BRANCH 37 40 ATOM 40 C LIG 1 1.933 -0.535 0.231 0.00 0.00 +0.220 C BRANCH 40 41 ATOM 41 C LIG 1 2.131 -1.833 0.976 0.00 0.00 -0.024 A ATOM 42 C LIG 1 2.465 -2.999 0.271 0.00 0.00 +0.020 A ATOM 43 C LIG 1 2.641 -4.217 0.944 0.00 0.00 +0.059 A ATOM 44 C LIG 1 2.488 -4.275 2.331 0.00 0.00 +0.015 A ATOM 45 C LIG 1 2.140 -3.125 3.038 0.00 0.00 +0.001 A ATOM 46 C LIG 1 1.951 -1.915 2.365 0.00 0.00 +0.005 A BRANCH 43 47 ATOM 47 C LIG 1 2.945 -5.419 0.136 0.00 0.00 +0.337 C ATOM 48 O LIG 1 2.819 -5.501 -1.071 0.00 0.00 -0.245 OA BRANCH 47 49 ATOM 49 O LIG 1 3.389 -6.449 0.873 0.00 0.00 -0.477 OA ATOM 50 H LIG 1 3.558 -7.162 0.222 0.00 0.00 +0.295 HD ENDBRANCH 47 49 ENDBRANCH 43 47 ENDBRANCH 40 41 ENDBRANCH 37 40 ENDBRANCH 35 37 ENDBRANCH 30 35 ENDBRANCH 1 30 TORSDOF 18