REMARK Name = BDB050568 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.598 1.898 1.693 0.00 0.00 +0.234 C ATOM 2 N LIG 1 -0.253 1.049 2.377 0.00 0.00 -0.302 N ATOM 3 H LIG 1 0.212 0.285 2.854 0.00 0.00 +0.150 HD ATOM 4 O LIG 1 0.246 2.611 0.753 0.00 0.00 -0.274 OA ENDROOT BRANCH 2 5 ATOM 5 C LIG 1 -1.562 0.675 1.818 0.00 0.00 +0.159 C BRANCH 5 6 ATOM 6 C LIG 1 -1.261 -0.309 0.650 0.00 0.00 +0.234 C ATOM 7 N LIG 1 -2.263 -0.530 -0.261 0.00 0.00 -0.302 N ATOM 8 H LIG 1 -3.087 0.064 -0.276 0.00 0.00 +0.150 HD ATOM 9 O LIG 1 -0.191 -0.923 0.590 0.00 0.00 -0.274 OA BRANCH 7 10 ATOM 10 C LIG 1 -2.054 -1.312 -1.473 0.00 0.00 +0.159 C BRANCH 10 11 ATOM 11 C LIG 1 -3.087 -0.855 -2.521 0.00 0.00 +0.231 C ATOM 12 O LIG 1 -4.017 -0.089 -2.262 0.00 0.00 -0.274 OA ATOM 13 N LIG 1 -2.925 -1.351 -3.784 0.00 0.00 -0.328 N ATOM 14 H LIG 1 -3.539 -0.983 -4.500 0.00 0.00 +0.145 HD ATOM 15 H LIG 1 -2.047 -1.758 -4.085 0.00 0.00 +0.145 HD ENDBRANCH 10 11 BRANCH 10 16 ATOM 16 C LIG 1 -2.070 -2.831 -1.237 0.00 0.00 +0.034 C BRANCH 16 17 ATOM 17 C LIG 1 -3.442 -3.484 -0.962 0.00 0.00 -0.015 C ATOM 18 C LIG 1 -3.275 -5.007 -0.909 0.00 0.00 +0.007 C ATOM 19 C LIG 1 -4.099 -2.999 0.331 0.00 0.00 +0.007 C ENDBRANCH 16 17 ENDBRANCH 10 16 ENDBRANCH 7 10 ENDBRANCH 5 6 BRANCH 5 20 ATOM 20 C LIG 1 -2.438 1.883 1.455 0.00 0.00 +0.032 C BRANCH 20 21 ATOM 21 C LIG 1 -3.937 1.577 1.595 0.00 0.00 +0.003 C BRANCH 21 22 ATOM 22 C LIG 1 -4.764 2.389 0.591 0.00 0.00 +0.015 C BRANCH 22 23 ATOM 23 C LIG 1 -6.202 1.891 0.456 0.00 0.00 +0.077 C BRANCH 23 24 ATOM 24 N LIG 1 -6.239 0.527 -0.060 0.00 0.00 -0.330 NA ATOM 25 H LIG 1 -7.202 0.277 -0.285 0.00 0.00 +0.118 HD ATOM 26 H LIG 1 -5.724 0.469 -0.948 0.00 0.00 +0.118 HD ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 5 20 ENDBRANCH 2 5 BRANCH 1 27 ATOM 27 C LIG 1 2.059 1.879 2.182 0.00 0.00 +0.162 C BRANCH 27 28 ATOM 28 N LIG 1 2.864 2.153 0.989 0.00 0.00 -0.302 N ATOM 29 H LIG 1 2.442 2.788 0.317 0.00 0.00 +0.150 HD ATOM 30 C LIG 1 3.980 1.426 0.651 0.00 0.00 +0.234 C ATOM 31 O LIG 1 4.457 0.559 1.384 0.00 0.00 -0.274 OA BRANCH 30 32 ATOM 32 C LIG 1 4.607 1.800 -0.707 0.00 0.00 +0.163 C BRANCH 32 33 ATOM 33 N LIG 1 5.920 1.171 -0.803 0.00 0.00 -0.306 N ATOM 34 H LIG 1 6.086 0.359 -0.212 0.00 0.00 +0.149 HD ATOM 35 C LIG 1 6.876 1.588 -1.681 0.00 0.00 +0.326 C ATOM 36 O LIG 1 6.756 2.515 -2.470 0.00 0.00 -0.280 OA ENDBRANCH 32 33 BRANCH 32 37 ATOM 37 C LIG 1 3.680 1.481 -1.897 0.00 0.00 +0.067 C BRANCH 37 38 ATOM 38 C LIG 1 3.580 0.018 -2.273 0.00 0.00 -0.045 A ATOM 39 C LIG 1 2.745 -0.859 -1.566 0.00 0.00 +0.012 A ATOM 40 C LIG 1 2.654 -2.218 -1.919 0.00 0.00 -0.018 A ATOM 41 C LIG 1 3.410 -2.707 -3.009 0.00 0.00 -0.018 A ATOM 42 C LIG 1 3.312 -4.064 -3.363 0.00 0.00 +0.008 A ATOM 43 C LIG 1 2.482 -4.930 -2.648 0.00 0.00 +0.001 A ATOM 44 C LIG 1 1.742 -4.451 -1.570 0.00 0.00 +0.001 A ATOM 45 C LIG 1 4.244 -1.826 -3.714 0.00 0.00 +0.009 A ATOM 46 C LIG 1 1.828 -3.105 -1.208 0.00 0.00 +0.008 A ATOM 47 C LIG 1 4.330 -0.481 -3.348 0.00 0.00 +0.004 A ENDBRANCH 37 38 ENDBRANCH 32 37 ENDBRANCH 30 32 ENDBRANCH 27 28 BRANCH 27 48 ATOM 48 C LIG 1 2.382 2.881 3.316 0.00 0.00 +0.015 C ATOM 49 C LIG 1 2.142 4.342 2.917 0.00 0.00 +0.010 C BRANCH 48 51 ATOM 50 C LIG 1 0.373 3.137 4.965 0.00 0.00 +0.004 C ATOM 51 C LIG 1 1.729 2.511 4.667 0.00 0.00 +0.002 C ENDBRANCH 48 51 ENDBRANCH 27 48 ENDBRANCH 1 27 TORSDOF 19