REMARK Name = BDB041797 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.764 0.403 0.014 0.00 0.00 +0.083 C ATOM 2 C LIG 1 -3.646 -0.776 0.476 0.00 0.00 +0.172 C ATOM 3 C LIG 1 -4.710 -0.368 1.525 0.00 0.00 +0.242 C ATOM 4 O LIG 1 -4.970 -1.141 2.452 0.00 0.00 -0.273 OA ATOM 5 N LIG 1 -5.429 0.828 1.315 0.00 0.00 -0.254 N ATOM 6 C LIG 1 -4.856 1.752 0.424 0.00 0.00 +0.135 A ATOM 7 N LIG 1 -5.349 2.970 -0.052 0.00 0.00 -0.218 N ATOM 8 N LIG 1 -4.335 3.725 -0.567 0.00 0.00 -0.173 NA ATOM 9 C LIG 1 -3.319 2.874 -0.701 0.00 0.00 +0.141 A ATOM 10 C LIG 1 -3.592 1.628 -0.116 0.00 0.00 +0.022 A ENDROOT BRANCH 1 13 ATOM 11 C LIG 1 0.722 1.543 1.121 0.00 0.00 -0.030 A ATOM 12 C LIG 1 -0.385 1.176 0.341 0.00 0.00 +0.009 A ATOM 13 C LIG 1 -1.604 0.777 0.928 0.00 0.00 -0.037 A ATOM 14 C LIG 1 -1.680 0.740 2.327 0.00 0.00 +0.004 A ATOM 15 C LIG 1 -0.578 1.089 3.111 0.00 0.00 +0.001 A ATOM 16 C LIG 1 0.615 1.487 2.515 0.00 0.00 +0.005 A BRANCH 11 17 ATOM 17 C LIG 1 2.019 1.944 0.469 0.00 0.00 +0.139 C BRANCH 17 19 ATOM 18 C LIG 1 3.854 0.470 1.169 0.00 0.00 +0.241 C ATOM 19 N LIG 1 2.869 0.794 0.270 0.00 0.00 -0.307 N ATOM 20 H LIG 1 2.519 0.061 -0.331 0.00 0.00 +0.149 HD ATOM 21 O LIG 1 4.209 1.158 2.116 0.00 0.00 -0.271 OA BRANCH 18 24 ATOM 22 C LIG 1 4.366 -3.305 1.642 0.00 0.00 +0.035 C ATOM 23 C LIG 1 3.992 -1.861 1.721 0.00 0.00 -0.020 C ATOM 24 C LIG 1 4.428 -0.876 0.911 0.00 0.00 +0.024 C BRANCH 24 25 ATOM 25 C LIG 1 5.429 -0.944 -0.211 0.00 0.00 +0.124 C BRANCH 25 26 ATOM 26 N LIG 1 6.700 -1.607 0.126 0.00 0.00 -0.296 NA ATOM 27 C LIG 1 7.481 -1.878 -1.101 0.00 0.00 +0.100 C ATOM 28 C LIG 1 8.988 -1.545 -1.007 0.00 0.00 +0.100 C ATOM 29 N LIG 1 9.168 -0.123 -0.676 0.00 0.00 -0.293 NA ATOM 30 C LIG 1 8.395 0.267 0.520 0.00 0.00 +0.100 C ATOM 31 C LIG 1 7.491 -0.842 1.108 0.00 0.00 +0.100 C BRANCH 29 32 ATOM 32 C LIG 1 10.557 0.381 -0.579 0.00 0.00 +0.108 C ATOM 33 C LIG 1 11.419 0.002 -1.792 0.00 0.00 +0.181 C ATOM 34 O LIG 1 12.046 -1.082 -1.050 0.00 0.00 -0.377 OA ATOM 35 C LIG 1 11.515 -0.538 0.192 0.00 0.00 +0.181 C ENDBRANCH 29 32 ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 18 24 ENDBRANCH 17 19 ENDBRANCH 11 17 ENDBRANCH 1 13 BRANCH 7 36 ATOM 36 C LIG 1 -6.686 3.425 -0.216 0.00 0.00 +0.067 A ATOM 37 C LIG 1 -6.937 4.799 -0.348 0.00 0.00 +0.028 A ATOM 38 C LIG 1 -8.242 5.258 -0.535 0.00 0.00 +0.002 A ATOM 39 C LIG 1 -9.296 4.351 -0.616 0.00 0.00 +0.000 A ATOM 40 C LIG 1 -9.049 2.982 -0.524 0.00 0.00 +0.002 A ATOM 41 C LIG 1 -7.745 2.518 -0.332 0.00 0.00 +0.028 A ENDBRANCH 7 36 BRANCH 2 42 ATOM 42 N LIG 1 -4.355 -1.427 -0.629 0.00 0.00 -0.298 N ATOM 43 H LIG 1 -5.370 -1.385 -0.697 0.00 0.00 +0.150 HD ATOM 44 C LIG 1 -3.724 -2.258 -1.525 0.00 0.00 +0.265 C ATOM 45 O LIG 1 -2.512 -2.443 -1.530 0.00 0.00 -0.268 OA BRANCH 44 46 ATOM 46 C LIG 1 -4.642 -2.899 -2.479 0.00 0.00 +0.147 A ATOM 47 N LIG 1 -5.969 -2.644 -2.481 0.00 0.00 -0.160 NA ATOM 48 N LIG 1 -6.461 -3.429 -3.484 0.00 0.00 -0.178 N ATOM 49 C LIG 1 -5.479 -4.154 -4.112 0.00 0.00 +0.118 A ATOM 50 C LIG 1 -4.299 -3.831 -3.489 0.00 0.00 +0.054 A BRANCH 48 51 ATOM 51 C LIG 1 -7.888 -3.429 -3.849 0.00 0.00 +0.506 C ATOM 52 F LIG 1 -8.704 -3.231 -2.781 0.00 0.00 -0.149 F ATOM 53 F LIG 1 -8.258 -4.612 -4.413 0.00 0.00 -0.149 F ATOM 54 F LIG 1 -8.167 -2.456 -4.756 0.00 0.00 -0.149 F ENDBRANCH 48 51 ENDBRANCH 44 46 ENDBRANCH 2 42 BRANCH 5 55 ATOM 55 C LIG 1 -6.394 1.209 2.357 0.00 0.00 +0.112 C ATOM 56 C LIG 1 -7.619 0.307 2.432 0.00 0.00 +0.025 C ENDBRANCH 5 55 TORSDOF 12