REMARK Name = BDB028909 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 2.737 1.803 0.926 0.00 0.00 -0.322 N ATOM 2 C LIG 1 3.333 0.805 1.649 0.00 0.00 +0.149 A ATOM 3 C LIG 1 4.465 0.406 0.973 0.00 0.00 +0.091 A ATOM 4 C LIG 1 5.264 -0.658 1.546 0.00 0.00 +0.263 A ATOM 5 N LIG 1 4.760 -1.120 2.769 0.00 0.00 -0.302 N ATOM 6 C LIG 1 3.593 -0.613 3.325 0.00 0.00 +0.204 A ATOM 7 C LIG 1 5.485 -2.180 3.434 0.00 0.00 +0.153 C ATOM 8 O LIG 1 6.272 -1.109 1.010 0.00 0.00 -0.267 OA ATOM 9 C LIG 1 4.564 1.187 -0.210 0.00 0.00 +0.014 A ATOM 10 N LIG 1 2.847 0.324 2.817 0.00 0.00 -0.219 NA ATOM 11 C LIG 1 3.473 2.042 -0.210 0.00 0.00 +0.097 A ENDROOT BRANCH 9 12 ATOM 12 C LIG 1 5.565 1.189 -1.260 0.00 0.00 -0.013 A ATOM 13 C LIG 1 6.923 1.284 -0.938 0.00 0.00 +0.025 A ATOM 14 C LIG 1 7.897 1.267 -1.946 0.00 0.00 +0.080 A ATOM 15 C LIG 1 7.511 1.188 -3.292 0.00 0.00 +0.147 A ATOM 16 C LIG 1 6.152 1.089 -3.612 0.00 0.00 +0.084 A ATOM 17 CL LIG 1 5.622 0.973 -5.252 0.00 0.00 -0.080 Cl ATOM 18 C LIG 1 5.185 1.089 -2.603 0.00 0.00 +0.032 A BRANCH 14 19 ATOM 19 C LIG 1 9.316 1.339 -1.522 0.00 0.00 +0.245 C ATOM 20 O LIG 1 9.667 1.946 -0.521 0.00 0.00 -0.270 OA ATOM 21 N LIG 1 10.222 0.668 -2.301 0.00 0.00 -0.325 N ATOM 22 H LIG 1 9.909 -0.147 -2.821 0.00 0.00 +0.145 HD ATOM 23 H LIG 1 11.141 0.581 -1.879 0.00 0.00 +0.145 HD ENDBRANCH 14 19 BRANCH 15 24 ATOM 24 O LIG 1 8.426 1.225 -4.315 0.00 0.00 -0.505 OA ATOM 25 H LIG 1 9.286 1.524 -3.962 0.00 0.00 +0.292 HD ENDBRANCH 15 24 ENDBRANCH 9 12 BRANCH 1 26 ATOM 26 C LIG 1 1.539 2.517 1.323 0.00 0.00 +0.219 C BRANCH 26 29 ATOM 27 N LIG 1 0.017 0.664 1.719 0.00 0.00 -0.283 N ATOM 28 H LIG 1 0.764 0.370 2.354 0.00 0.00 +0.155 HD ATOM 29 C LIG 1 0.281 1.771 0.928 0.00 0.00 +0.237 C ATOM 30 O LIG 1 -0.410 2.167 -0.008 0.00 0.00 -0.274 OA BRANCH 27 36 ATOM 31 C LIG 1 -3.300 -0.829 0.800 0.00 0.00 +0.123 A ATOM 32 N LIG 1 -3.304 -1.944 1.560 0.00 0.00 -0.239 NA ATOM 33 C LIG 1 -2.231 -2.186 2.347 0.00 0.00 +0.134 A ATOM 34 C LIG 1 -1.124 -1.360 2.426 0.00 0.00 +0.080 A ATOM 35 CL LIG 1 0.172 -1.793 3.477 0.00 0.00 -0.080 Cl ATOM 36 C LIG 1 -1.107 -0.201 1.649 0.00 0.00 +0.057 A ATOM 37 C LIG 1 -2.221 0.062 0.846 0.00 0.00 +0.068 A BRANCH 31 45 ATOM 38 C LIG 1 -9.465 0.465 -1.335 0.00 0.00 +0.105 C ATOM 39 N LIG 1 -8.899 0.056 -0.047 0.00 0.00 -0.302 NA ATOM 40 C LIG 1 -7.434 0.265 -0.016 0.00 0.00 +0.120 C ATOM 41 C LIG 1 -6.780 -1.000 -0.623 0.00 0.00 +0.099 C ATOM 42 O LIG 1 -6.437 -0.835 -2.022 0.00 0.00 -0.369 OA ATOM 43 C LIG 1 -5.316 0.037 -2.227 0.00 0.00 +0.179 C ATOM 44 C LIG 1 -4.074 -0.406 -1.442 0.00 0.00 +0.134 C ATOM 45 N LIG 1 -4.414 -0.533 -0.009 0.00 0.00 -0.310 N ATOM 46 C LIG 1 -5.547 -1.465 0.192 0.00 0.00 +0.142 C ATOM 47 C LIG 1 -7.900 -2.054 -0.569 0.00 0.00 +0.053 C ATOM 48 C LIG 1 -9.049 -1.386 0.172 0.00 0.00 +0.087 C ENDBRANCH 31 45 ENDBRANCH 27 36 ENDBRANCH 26 29 ENDBRANCH 1 26 TORSDOF 7