REMARK Name = BDB030896 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.398 -1.806 0.180 0.00 0.00 +0.090 A ATOM 2 C LIG 1 -0.921 -2.794 -0.623 0.00 0.00 +0.099 A ATOM 3 C LIG 1 -2.220 -2.574 -1.019 0.00 0.00 +0.129 A ATOM 4 N LIG 1 -2.939 -1.487 -0.678 0.00 0.00 -0.222 NA ATOM 5 C LIG 1 -2.341 -0.579 0.099 0.00 0.00 +0.216 A ATOM 6 N LIG 1 -1.086 -0.697 0.533 0.00 0.00 -0.214 NA ENDROOT BRANCH 1 12 ATOM 7 C LIG 1 4.473 0.501 0.551 0.00 0.00 +0.052 A ATOM 8 C LIG 1 4.341 -0.696 1.286 0.00 0.00 +0.063 A ATOM 9 BR LIG 1 5.778 -1.404 2.312 0.00 0.00 -0.046 Br ATOM 10 C LIG 1 3.114 -1.377 1.257 0.00 0.00 +0.063 A ATOM 11 C LIG 1 2.020 -0.913 0.526 0.00 0.00 +0.010 A ATOM 12 C LIG 1 0.954 -1.848 0.710 0.00 0.00 +0.026 A ATOM 13 C LIG 1 1.412 -2.826 1.569 0.00 0.00 +0.093 A ATOM 14 C LIG 1 2.162 0.285 -0.201 0.00 0.00 +0.012 A ATOM 15 N LIG 1 2.716 -2.540 1.879 0.00 0.00 -0.359 N ATOM 16 H LIG 1 3.307 -3.088 2.490 0.00 0.00 +0.165 HD ATOM 17 C LIG 1 3.383 0.976 -0.181 0.00 0.00 +0.025 A BRANCH 7 19 ATOM 18 C LIG 1 6.085 2.331 -0.032 0.00 0.00 +0.404 C ATOM 19 N LIG 1 5.712 1.175 0.588 0.00 0.00 -0.250 N ATOM 20 H LIG 1 6.443 0.759 1.150 0.00 0.00 +0.158 HD ATOM 21 O LIG 1 5.419 3.042 -0.768 0.00 0.00 -0.226 OA BRANCH 18 23 ATOM 22 C LIG 1 7.908 3.780 -0.277 0.00 0.00 +0.282 C ATOM 23 O LIG 1 7.378 2.588 0.305 0.00 0.00 -0.453 OA ENDBRANCH 18 23 ENDBRANCH 7 19 ENDBRANCH 1 12 BRANCH 2 24 ATOM 24 C LIG 1 -0.185 -4.008 -1.049 0.00 0.00 +0.421 C ATOM 25 F LIG 1 -0.024 -4.915 -0.046 0.00 0.00 -0.166 F ATOM 26 F LIG 1 1.057 -3.757 -1.544 0.00 0.00 -0.166 F ATOM 27 F LIG 1 -0.830 -4.691 -2.042 0.00 0.00 -0.166 F ENDBRANCH 2 24 BRANCH 5 28 ATOM 28 N LIG 1 -3.014 0.561 0.508 0.00 0.00 -0.309 N ATOM 29 H LIG 1 -2.298 1.202 0.835 0.00 0.00 +0.149 HD BRANCH 28 30 ATOM 30 C LIG 1 -3.951 1.119 -0.463 0.00 0.00 +0.090 C ATOM 31 C LIG 1 -5.365 0.494 -0.354 0.00 0.00 +0.071 C ATOM 32 C LIG 1 -6.222 1.541 -1.059 0.00 0.00 +0.020 C ATOM 33 C LIG 1 -5.640 2.886 -0.628 0.00 0.00 +0.003 C ATOM 34 C LIG 1 -4.202 2.607 -0.178 0.00 0.00 +0.024 C BRANCH 31 35 ATOM 35 N LIG 1 -5.804 0.336 1.043 0.00 0.00 -0.326 NA ATOM 36 H LIG 1 -6.506 -0.400 1.088 0.00 0.00 +0.119 HD ATOM 37 H LIG 1 -4.991 -0.017 1.559 0.00 0.00 +0.119 HD ENDBRANCH 31 35 ENDBRANCH 28 30 ENDBRANCH 5 28 TORSDOF 7