REMARK Name = BDB057503 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.105 0.219 -1.080 0.00 0.00 +0.121 A ATOM 2 C LIG 1 -1.308 -0.848 -0.662 0.00 0.00 +0.046 A ATOM 3 C LIG 1 0.014 -0.639 -0.261 0.00 0.00 +0.007 A ATOM 4 C LIG 1 0.562 0.650 -0.274 0.00 0.00 -0.045 A ATOM 5 C LIG 1 -0.244 1.718 -0.686 0.00 0.00 +0.007 A ATOM 6 C LIG 1 -1.568 1.506 -1.087 0.00 0.00 +0.046 A ENDROOT BRANCH 1 7 ATOM 7 O LIG 1 -3.372 -0.128 -1.456 0.00 0.00 -0.492 OA BRANCH 7 8 ATOM 8 C LIG 1 -4.240 0.927 -1.884 0.00 0.00 +0.235 C BRANCH 8 9 ATOM 9 C LIG 1 -5.583 0.324 -2.293 0.00 0.00 +0.100 C BRANCH 9 12 ATOM 10 C LIG 1 -5.497 -2.402 -0.306 0.00 0.00 +0.088 C ATOM 11 C LIG 1 -6.350 -1.202 -0.336 0.00 0.00 +0.126 A ATOM 12 C LIG 1 -6.413 -0.070 -1.121 0.00 0.00 +0.086 A ATOM 13 N LIG 1 -7.429 0.745 -0.671 0.00 0.00 -0.214 NA ATOM 14 C LIG 1 -7.938 0.092 0.358 0.00 0.00 +0.228 A ATOM 15 O LIG 1 -7.324 -1.107 0.617 0.00 0.00 -0.440 OA BRANCH 14 16 ATOM 16 C LIG 1 -9.045 0.471 1.233 0.00 0.00 +0.037 A ATOM 17 C LIG 1 -9.446 -0.332 2.315 0.00 0.00 +0.016 A ATOM 18 C LIG 1 -10.511 0.058 3.135 0.00 0.00 +0.039 A ATOM 19 C LIG 1 -11.177 1.249 2.876 0.00 0.00 +0.123 A ATOM 20 F LIG 1 -12.196 1.620 3.661 0.00 0.00 -0.205 F ATOM 21 C LIG 1 -10.800 2.060 1.813 0.00 0.00 +0.039 A ATOM 22 C LIG 1 -9.736 1.672 0.995 0.00 0.00 +0.016 A ENDBRANCH 14 16 ENDBRANCH 9 12 ENDBRANCH 8 9 ENDBRANCH 7 8 ENDBRANCH 1 7 BRANCH 4 23 ATOM 23 C LIG 1 2.003 0.881 0.131 0.00 0.00 +0.068 C BRANCH 23 24 ATOM 24 CA LIG 1 3.004 0.562 -0.997 0.00 0.00 +0.184 C BRANCH 24 25 ATOM 25 C LIG 1 3.039 1.709 -2.026 0.00 0.00 +0.326 C ATOM 26 O LIG 1 2.491 2.800 -1.964 0.00 0.00 -0.249 OA BRANCH 25 27 ATOM 27 OXT LIG 1 3.825 1.410 -3.088 0.00 0.00 -0.479 OA ATOM 28 HXT LIG 1 3.833 2.228 -3.627 0.00 0.00 +0.295 HD ENDBRANCH 25 27 ENDBRANCH 24 25 BRANCH 24 29 ATOM 29 N LIG 1 4.369 0.394 -0.429 0.00 0.00 -0.331 N ATOM 30 H LIG 1 5.059 0.906 -1.008 0.00 0.00 +0.147 HD BRANCH 29 31 ATOM 31 C LIG 1 4.886 -0.898 -0.194 0.00 0.00 +0.039 A ATOM 32 C LIG 1 6.286 -1.112 -0.160 0.00 0.00 +0.043 A ATOM 33 C LIG 1 6.821 -2.384 0.117 0.00 0.00 +0.013 A ATOM 34 C LIG 1 5.975 -3.445 0.427 0.00 0.00 +0.001 A ATOM 35 C LIG 1 4.601 -3.238 0.465 0.00 0.00 +0.002 A ATOM 36 C LIG 1 4.067 -1.978 0.168 0.00 0.00 +0.023 A BRANCH 32 37 ATOM 37 C LIG 1 7.220 0.004 -0.477 0.00 0.00 +0.195 C ATOM 38 O LIG 1 6.957 0.770 -1.406 0.00 0.00 -0.287 OA BRANCH 37 39 ATOM 39 C LIG 1 8.464 0.211 0.308 0.00 0.00 +0.022 A ATOM 40 C LIG 1 8.523 -0.072 1.680 0.00 0.00 +0.012 A ATOM 41 C LIG 1 9.710 0.140 2.384 0.00 0.00 +0.001 A ATOM 42 C LIG 1 10.833 0.642 1.725 0.00 0.00 +0.000 A ATOM 43 C LIG 1 10.771 0.943 0.362 0.00 0.00 +0.001 A ATOM 44 C LIG 1 9.586 0.734 -0.346 0.00 0.00 +0.012 A ENDBRANCH 37 39 ENDBRANCH 32 37 ENDBRANCH 29 31 ENDBRANCH 24 29 ENDBRANCH 23 24 ENDBRANCH 4 23 TORSDOF 13