REMARK Name = BDB050452 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 3.394 1.509 -0.547 0.00 0.00 -0.295 NA ATOM 2 C LIG 1 2.311 2.510 -0.620 0.00 0.00 +0.103 C ATOM 3 C LIG 1 0.885 1.950 -0.459 0.00 0.00 +0.123 C ATOM 4 N LIG 1 0.600 0.857 -1.397 0.00 0.00 -0.295 N ATOM 5 C LIG 1 -0.650 0.282 -1.590 0.00 0.00 +0.249 C ATOM 6 O LIG 1 -0.841 -0.744 -2.240 0.00 0.00 -0.270 OA ATOM 7 C LIG 1 1.772 0.228 -2.013 0.00 0.00 +0.123 C ATOM 8 C LIG 1 2.953 0.177 -1.028 0.00 0.00 +0.103 C ENDROOT BRANCH 5 9 ATOM 9 C LIG 1 -1.825 0.875 -0.933 0.00 0.00 +0.072 A ATOM 10 C LIG 1 -2.317 2.115 -1.325 0.00 0.00 +0.135 A ATOM 11 F LIG 1 -1.705 2.828 -2.281 0.00 0.00 -0.205 F ATOM 12 C LIG 1 -3.451 2.641 -0.717 0.00 0.00 +0.039 A ATOM 13 C LIG 1 -4.115 1.908 0.270 0.00 0.00 +0.007 A ATOM 14 C LIG 1 -3.659 0.632 0.643 0.00 0.00 -0.041 A ATOM 15 C LIG 1 -2.497 0.126 0.041 0.00 0.00 +0.020 A BRANCH 14 16 ATOM 16 C LIG 1 -4.382 -0.177 1.697 0.00 0.00 +0.093 C BRANCH 16 17 ATOM 17 C LIG 1 -5.885 -0.272 1.467 0.00 0.00 +0.074 A ATOM 18 C LIG 1 -6.425 -1.188 0.429 0.00 0.00 +0.011 A ATOM 19 C LIG 1 -7.809 -1.214 0.265 0.00 0.00 +0.050 A ATOM 20 C LIG 1 -8.399 -2.047 -0.694 0.00 0.00 +0.014 A ATOM 21 C LIG 1 -7.597 -2.858 -1.495 0.00 0.00 +0.001 A ATOM 22 C LIG 1 -6.212 -2.836 -1.336 0.00 0.00 +0.001 A ATOM 23 C LIG 1 -8.650 -0.355 1.113 0.00 0.00 +0.272 A ATOM 24 O LIG 1 -9.872 -0.347 1.005 0.00 0.00 -0.266 OA ATOM 25 N LIG 1 -7.988 0.430 2.024 0.00 0.00 -0.242 N ATOM 26 H LIG 1 -8.554 1.026 2.619 0.00 0.00 +0.192 HD ATOM 27 C LIG 1 -5.624 -2.005 -0.377 0.00 0.00 +0.010 A ATOM 28 N LIG 1 -6.643 0.484 2.208 0.00 0.00 -0.175 NA ENDBRANCH 16 17 ENDBRANCH 14 16 ENDBRANCH 5 9 BRANCH 1 29 ATOM 29 C LIG 1 3.977 1.433 0.801 0.00 0.00 +0.119 C BRANCH 29 33 ATOM 30 C LIG 1 7.617 -0.906 0.959 0.00 0.00 +0.039 A ATOM 31 C LIG 1 7.543 0.226 0.138 0.00 0.00 +0.013 A ATOM 32 C LIG 1 6.364 0.975 0.088 0.00 0.00 +0.005 A ATOM 33 C LIG 1 5.247 0.609 0.856 0.00 0.00 -0.033 A ATOM 34 C LIG 1 5.335 -0.515 1.687 0.00 0.00 +0.005 A ATOM 35 C LIG 1 6.512 -1.266 1.741 0.00 0.00 +0.013 A BRANCH 30 37 ATOM 36 O LIG 1 9.052 -2.475 2.011 0.00 0.00 -0.268 OA ATOM 37 C LIG 1 8.846 -1.739 1.049 0.00 0.00 +0.267 C ATOM 38 N LIG 1 9.711 -1.687 -0.024 0.00 0.00 -0.193 N ATOM 39 H LIG 1 9.391 -1.425 -0.950 0.00 0.00 +0.183 HD BRANCH 38 40 ATOM 40 O LIG 1 10.746 -2.655 0.011 0.00 0.00 -0.295 OA ATOM 41 H LIG 1 10.595 -3.089 0.880 0.00 0.00 +0.241 HD ENDBRANCH 38 40 ENDBRANCH 30 37 ENDBRANCH 29 33 ENDBRANCH 1 29 TORSDOF 7