REMARK Name = BDB021308 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.569 -1.529 3.953 0.00 0.00 +0.159 A ATOM 2 N LIG 1 0.405 -1.296 3.016 0.00 0.00 -0.217 NA ATOM 3 C LIG 1 -0.211 -1.350 1.849 0.00 0.00 +0.151 A ATOM 4 N LIG 1 -1.563 -1.595 2.007 0.00 0.00 -0.270 N ATOM 5 C LIG 1 -2.461 -1.680 0.921 0.00 0.00 +0.202 A ATOM 6 N LIG 1 -2.006 -1.533 -0.293 0.00 0.00 -0.223 NA ATOM 7 C LIG 1 -0.659 -1.295 -0.464 0.00 0.00 +0.126 A ATOM 8 C LIG 1 0.267 -1.205 0.514 0.00 0.00 +0.043 A ATOM 9 C LIG 1 -1.795 -1.719 3.359 0.00 0.00 +0.134 A ENDROOT BRANCH 8 10 ATOM 10 C LIG 1 1.677 -0.931 0.149 0.00 0.00 -0.013 A ATOM 11 C LIG 1 2.331 -1.671 -0.848 0.00 0.00 +0.009 A ATOM 12 C LIG 1 3.663 -1.402 -1.180 0.00 0.00 +0.005 A ATOM 13 C LIG 1 4.374 -0.391 -0.521 0.00 0.00 -0.033 A ATOM 14 C LIG 1 3.729 0.338 0.486 0.00 0.00 +0.005 A ATOM 15 C LIG 1 2.397 0.069 0.817 0.00 0.00 +0.009 A BRANCH 13 16 ATOM 16 C LIG 1 5.822 -0.114 -0.868 0.00 0.00 +0.119 C BRANCH 16 17 ATOM 17 N LIG 1 6.007 0.200 -2.295 0.00 0.00 -0.293 NA ATOM 18 C LIG 1 7.422 0.524 -2.577 0.00 0.00 +0.117 C ATOM 19 C LIG 1 7.110 2.031 -2.449 0.00 0.00 +0.142 C ATOM 20 C LIG 1 5.633 1.605 -2.589 0.00 0.00 +0.117 C BRANCH 19 21 ATOM 21 O LIG 1 7.635 2.903 -3.472 0.00 0.00 -0.389 OA ATOM 22 H LIG 1 8.598 2.898 -3.336 0.00 0.00 +0.210 HD ENDBRANCH 19 21 ENDBRANCH 16 17 ENDBRANCH 13 16 ENDBRANCH 8 10 BRANCH 1 24 ATOM 23 N LIG 1 -0.075 -1.581 6.498 0.00 0.00 -0.189 NA ATOM 24 C LIG 1 -0.274 -1.555 5.353 0.00 0.00 +0.121 C ENDBRANCH 1 24 BRANCH 5 25 ATOM 25 N LIG 1 -3.792 -1.919 1.181 0.00 0.00 -0.310 N ATOM 26 H LIG 1 -4.132 -1.857 2.133 0.00 0.00 +0.149 HD BRANCH 25 27 ATOM 27 C LIG 1 -4.836 -1.772 0.187 0.00 0.00 +0.143 C BRANCH 27 28 ATOM 28 C LIG 1 -5.565 -0.476 0.396 0.00 0.00 +0.012 A ATOM 29 C LIG 1 -5.180 0.715 -0.211 0.00 0.00 +0.005 A ATOM 30 C LIG 1 -4.031 1.016 -1.098 0.00 0.00 +0.080 C ATOM 31 C LIG 1 -4.455 2.398 -1.593 0.00 0.00 +0.234 C ATOM 32 O LIG 1 -5.359 2.983 -0.628 0.00 0.00 -0.491 OA ATOM 33 C LIG 1 -5.868 1.898 0.036 0.00 0.00 +0.124 A ATOM 34 C LIG 1 -6.949 1.960 0.893 0.00 0.00 +0.049 A ATOM 35 C LIG 1 -7.351 0.780 1.515 0.00 0.00 +0.042 A ATOM 36 C LIG 1 -6.663 -0.415 1.266 0.00 0.00 +0.129 A ATOM 37 F LIG 1 -7.063 -1.526 1.902 0.00 0.00 -0.205 F ENDBRANCH 27 28 ENDBRANCH 25 27 ENDBRANCH 5 25 TORSDOF 8