REMARK Name = BDB041748 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -3.436 -1.658 0.315 0.00 0.00 -0.254 N ATOM 2 C LIG 1 -2.452 -2.264 -0.484 0.00 0.00 +0.135 A ATOM 3 C LIG 1 -1.659 -1.583 -1.392 0.00 0.00 +0.025 A ATOM 4 C LIG 1 -1.123 -2.600 -2.222 0.00 0.00 +0.066 A ATOM 5 N LIG 1 -1.482 -3.817 -1.795 0.00 0.00 -0.170 NA ATOM 6 C LIG 1 -0.309 -2.480 -3.459 0.00 0.00 +0.068 C ATOM 7 C LIG 1 -1.665 -0.088 -1.437 0.00 0.00 +0.083 C ATOM 8 C LIG 1 -2.085 0.431 -0.041 0.00 0.00 +0.172 C ATOM 9 N LIG 1 -2.115 -3.606 -0.611 0.00 0.00 -0.218 N ATOM 10 C LIG 1 -3.414 -0.249 0.371 0.00 0.00 +0.242 C ATOM 11 O LIG 1 -4.373 0.421 0.767 0.00 0.00 -0.273 OA ENDROOT BRANCH 7 12 ATOM 12 C LIG 1 -0.297 0.378 -1.899 0.00 0.00 -0.036 A ATOM 13 C LIG 1 0.855 0.250 -1.101 0.00 0.00 +0.027 A ATOM 14 C LIG 1 2.106 0.709 -1.540 0.00 0.00 +0.034 A ATOM 15 C LIG 1 2.208 1.290 -2.803 0.00 0.00 +0.023 A ATOM 16 C LIG 1 1.076 1.428 -3.608 0.00 0.00 +0.002 A ATOM 17 C LIG 1 -0.166 0.983 -3.159 0.00 0.00 +0.004 A BRANCH 14 18 ATOM 18 N LIG 1 3.190 0.561 -0.654 0.00 0.00 -0.275 N ATOM 19 H LIG 1 2.977 0.168 0.254 0.00 0.00 +0.156 HD ATOM 20 C LIG 1 4.501 0.922 -0.859 0.00 0.00 +0.293 C ATOM 21 O LIG 1 5.002 1.419 -1.856 0.00 0.00 -0.260 OA BRANCH 20 22 ATOM 22 C LIG 1 5.360 0.654 0.276 0.00 0.00 -0.006 C ATOM 23 C LIG 1 6.079 0.432 1.214 0.00 0.00 -0.077 C BRANCH 23 24 ATOM 24 C LIG 1 6.971 0.167 2.353 0.00 0.00 +0.173 C BRANCH 24 25 ATOM 25 N LIG 1 8.385 -0.010 1.998 0.00 0.00 -0.298 NA ATOM 26 C LIG 1 8.608 -1.173 1.141 0.00 0.00 +0.105 C ATOM 27 C LIG 1 8.970 1.195 1.413 0.00 0.00 +0.105 C ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 20 22 ENDBRANCH 14 18 ENDBRANCH 7 12 BRANCH 9 28 ATOM 28 C LIG 1 -2.208 -4.670 0.330 0.00 0.00 +0.067 A ATOM 29 C LIG 1 -2.100 -5.995 -0.118 0.00 0.00 +0.028 A ATOM 30 C LIG 1 -2.160 -7.051 0.794 0.00 0.00 +0.002 A ATOM 31 C LIG 1 -2.307 -6.791 2.155 0.00 0.00 +0.000 A ATOM 32 C LIG 1 -2.383 -5.476 2.610 0.00 0.00 +0.002 A ATOM 33 C LIG 1 -2.325 -4.414 1.703 0.00 0.00 +0.028 A ENDBRANCH 9 28 BRANCH 8 34 ATOM 34 N LIG 1 -2.265 1.884 0.001 0.00 0.00 -0.299 N ATOM 35 H LIG 1 -3.166 2.240 -0.293 0.00 0.00 +0.150 HD ATOM 36 C LIG 1 -1.360 2.702 0.637 0.00 0.00 +0.245 C ATOM 37 O LIG 1 -0.298 2.305 1.102 0.00 0.00 -0.270 OA BRANCH 36 38 ATOM 38 C LIG 1 -1.723 4.141 0.729 0.00 0.00 +0.037 A ATOM 39 C LIG 1 -3.048 4.563 0.900 0.00 0.00 +0.025 A ATOM 40 C LIG 1 -3.352 5.934 0.982 0.00 0.00 +0.056 A ATOM 41 C LIG 1 -2.307 6.869 0.912 0.00 0.00 +0.012 A ATOM 42 C LIG 1 -0.985 6.447 0.758 0.00 0.00 +0.001 A ATOM 43 C LIG 1 -0.693 5.086 0.671 0.00 0.00 +0.013 A BRANCH 40 44 ATOM 44 C LIG 1 -4.777 6.387 1.188 0.00 0.00 +0.417 C ATOM 45 F LIG 1 -5.008 7.654 0.746 0.00 0.00 -0.166 F ATOM 46 F LIG 1 -5.141 6.373 2.498 0.00 0.00 -0.166 F ATOM 47 F LIG 1 -5.678 5.598 0.538 0.00 0.00 -0.166 F ENDBRANCH 40 44 ENDBRANCH 36 38 ENDBRANCH 8 34 BRANCH 1 49 ATOM 48 C LIG 1 -5.709 -2.284 -0.459 0.00 0.00 +0.025 C ATOM 49 C LIG 1 -4.696 -2.317 0.678 0.00 0.00 +0.112 C ENDBRANCH 1 49 TORSDOF 10