REMARK Name = BDB051045 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.557 -0.626 -1.611 0.00 0.00 +0.027 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -1.671 -1.478 -2.295 0.00 0.00 -0.033 C ATOM 3 C LIG 1 -2.387 -2.406 -1.297 0.00 0.00 +0.011 C ATOM 4 C LIG 1 -1.067 -2.364 -3.408 0.00 0.00 +0.011 C BRANCH 2 5 ATOM 5 C LIG 1 -2.710 -0.531 -2.990 0.00 0.00 +0.011 C BRANCH 5 6 ATOM 6 C LIG 1 -3.311 0.642 -2.186 0.00 0.00 +0.036 C BRANCH 6 7 ATOM 7 C LIG 1 -4.230 0.285 -1.032 0.00 0.00 -0.040 A ATOM 8 C LIG 1 -4.007 0.684 0.321 0.00 0.00 -0.014 A ATOM 9 C LIG 1 -4.921 0.263 1.336 0.00 0.00 -0.012 A ATOM 10 C LIG 1 -4.639 0.619 2.679 0.00 0.00 +0.009 A ATOM 11 C LIG 1 -3.532 1.388 3.033 0.00 0.00 +0.001 A ATOM 12 C LIG 1 -2.668 1.830 2.050 0.00 0.00 +0.001 A ATOM 13 C LIG 1 -6.072 -0.495 0.977 0.00 0.00 -0.014 A ATOM 14 C LIG 1 -6.260 -0.869 -0.362 0.00 0.00 +0.007 A ATOM 15 C LIG 1 -2.906 1.484 0.720 0.00 0.00 +0.009 A ATOM 16 C LIG 1 -5.366 -0.476 -1.347 0.00 0.00 +0.004 A BRANCH 13 17 ATOM 17 C LIG 1 -7.088 -0.975 1.994 0.00 0.00 +0.191 C BRANCH 17 18 ATOM 18 O LIG 1 -8.404 -1.037 1.446 0.00 0.00 -0.390 OA ATOM 19 H LIG 1 -8.543 -0.199 0.972 0.00 0.00 +0.210 HD ENDBRANCH 17 18 ENDBRANCH 13 17 ENDBRANCH 6 7 ENDBRANCH 5 6 ENDBRANCH 2 5 ENDBRANCH 1 2 BRANCH 1 20 ATOM 20 C LIG 1 0.724 -1.331 -1.096 0.00 0.00 +0.080 C BRANCH 20 21 ATOM 21 N LIG 1 0.404 -2.277 -0.025 0.00 0.00 -0.325 NA ATOM 22 H LIG 1 1.255 -2.687 0.357 0.00 0.00 +0.119 HD ATOM 23 H LIG 1 -0.067 -1.806 0.747 0.00 0.00 +0.119 HD ENDBRANCH 20 21 BRANCH 20 24 ATOM 24 C LIG 1 1.837 -0.326 -0.640 0.00 0.00 +0.132 C BRANCH 24 25 ATOM 25 O LIG 1 2.360 0.411 -1.751 0.00 0.00 -0.390 OA ATOM 26 H LIG 1 1.638 0.943 -2.129 0.00 0.00 +0.210 HD ENDBRANCH 24 25 BRANCH 24 27 ATOM 27 C LIG 1 1.421 0.649 0.474 0.00 0.00 +0.045 C BRANCH 27 28 ATOM 28 C LIG 1 2.454 1.748 0.803 0.00 0.00 +0.074 C ATOM 29 C LIG 1 1.901 2.662 1.900 0.00 0.00 +0.017 C BRANCH 28 32 ATOM 30 N LIG 1 4.595 0.780 0.179 0.00 0.00 -0.315 N ATOM 31 H LIG 1 4.215 0.831 -0.764 0.00 0.00 +0.149 HD ATOM 32 C LIG 1 3.798 1.167 1.234 0.00 0.00 +0.216 C ATOM 33 O LIG 1 4.128 1.041 2.409 0.00 0.00 -0.276 OA BRANCH 30 34 ATOM 34 C LIG 1 5.907 0.200 0.370 0.00 0.00 +0.104 C BRANCH 34 35 ATOM 35 C LIG 1 6.971 1.280 0.559 0.00 0.00 +0.018 C BRANCH 35 37 ATOM 36 C LIG 1 8.640 -0.148 1.853 0.00 0.00 +0.004 C ATOM 37 C LIG 1 8.393 0.722 0.631 0.00 0.00 -0.002 C ENDBRANCH 35 37 ENDBRANCH 34 35 ENDBRANCH 30 34 ENDBRANCH 28 32 ENDBRANCH 27 28 ENDBRANCH 24 27 ENDBRANCH 20 24 ENDBRANCH 1 20 TORSDOF 16