REMARK Name = BDB037405 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.712 -0.145 0.219 0.00 0.00 +0.086 A ATOM 2 C LIG 1 0.383 0.323 0.324 0.00 0.00 +0.027 A ATOM 3 C LIG 1 -0.916 -0.348 0.065 0.00 0.00 +0.083 C ATOM 4 C LIG 1 -1.995 0.240 0.992 0.00 0.00 +0.172 C ATOM 5 C LIG 1 -1.881 1.770 1.231 0.00 0.00 +0.242 C ATOM 6 N LIG 1 -0.597 2.331 1.359 0.00 0.00 -0.254 N ATOM 7 O LIG 1 -2.908 2.436 1.416 0.00 0.00 -0.273 OA ATOM 8 C LIG 1 0.481 1.592 0.858 0.00 0.00 +0.135 A ATOM 9 N LIG 1 1.826 1.930 0.722 0.00 0.00 -0.218 N ATOM 10 N LIG 1 2.584 0.800 0.617 0.00 0.00 -0.168 NA ENDROOT BRANCH 3 11 ATOM 11 C LIG 1 -1.154 -0.202 -1.435 0.00 0.00 -0.037 A ATOM 12 C LIG 1 -1.420 1.033 -2.056 0.00 0.00 +0.007 A ATOM 13 C LIG 1 -1.641 1.106 -3.434 0.00 0.00 +0.038 A ATOM 14 C LIG 1 -1.602 -0.052 -4.199 0.00 0.00 +0.123 A ATOM 15 F LIG 1 -1.818 0.023 -5.519 0.00 0.00 -0.205 F ATOM 16 C LIG 1 -1.348 -1.284 -3.614 0.00 0.00 +0.038 A ATOM 17 C LIG 1 -1.126 -1.359 -2.238 0.00 0.00 +0.007 A ENDBRANCH 3 11 BRANCH 9 18 ATOM 18 C LIG 1 2.446 3.188 0.485 0.00 0.00 +0.067 A ATOM 19 C LIG 1 1.732 4.244 -0.099 0.00 0.00 +0.028 A ATOM 20 C LIG 1 2.371 5.459 -0.359 0.00 0.00 +0.002 A ATOM 21 C LIG 1 3.723 5.618 -0.057 0.00 0.00 +0.000 A ATOM 22 C LIG 1 4.445 4.560 0.492 0.00 0.00 +0.002 A ATOM 23 C LIG 1 3.814 3.342 0.753 0.00 0.00 +0.028 A ENDBRANCH 9 18 BRANCH 4 24 ATOM 24 N LIG 1 -3.371 -0.073 0.595 0.00 0.00 -0.299 N ATOM 25 H LIG 1 -4.030 0.698 0.652 0.00 0.00 +0.150 HD ATOM 26 C LIG 1 -3.838 -1.365 0.588 0.00 0.00 +0.245 C ATOM 27 O LIG 1 -3.128 -2.330 0.852 0.00 0.00 -0.270 OA BRANCH 26 28 ATOM 28 C LIG 1 -5.280 -1.552 0.272 0.00 0.00 +0.037 A ATOM 29 C LIG 1 -5.924 -2.701 0.751 0.00 0.00 +0.025 A ATOM 30 C LIG 1 -7.282 -2.931 0.473 0.00 0.00 +0.056 A ATOM 31 C LIG 1 -7.986 -1.987 -0.290 0.00 0.00 +0.012 A ATOM 32 C LIG 1 -7.343 -0.850 -0.784 0.00 0.00 +0.001 A ATOM 33 C LIG 1 -5.992 -0.633 -0.509 0.00 0.00 +0.013 A BRANCH 30 34 ATOM 34 C LIG 1 -7.975 -4.155 1.019 0.00 0.00 +0.417 C ATOM 35 F LIG 1 -8.411 -3.972 2.296 0.00 0.00 -0.166 F ATOM 36 F LIG 1 -9.073 -4.516 0.298 0.00 0.00 -0.166 F ATOM 37 F LIG 1 -7.173 -5.255 1.049 0.00 0.00 -0.166 F ENDBRANCH 30 34 ENDBRANCH 26 28 ENDBRANCH 4 24 BRANCH 6 38 ATOM 38 C LIG 1 -0.497 3.559 2.150 0.00 0.00 +0.112 C ATOM 39 C LIG 1 -0.752 3.303 3.633 0.00 0.00 +0.025 C ENDBRANCH 6 38 BRANCH 1 40 ATOM 40 C LIG 1 2.182 -1.495 -0.232 0.00 0.00 +0.162 C BRANCH 40 42 ATOM 41 C LIG 1 4.116 -2.952 0.107 0.00 0.00 +0.242 C ATOM 42 N LIG 1 3.487 -1.758 0.322 0.00 0.00 -0.306 N ATOM 43 H LIG 1 4.019 -0.942 0.603 0.00 0.00 +0.149 HD ATOM 44 O LIG 1 3.594 -3.912 -0.446 0.00 0.00 -0.270 OA BRANCH 41 46 ATOM 45 C LIG 1 5.833 -2.569 1.812 0.00 0.00 +0.020 C ATOM 46 C LIG 1 5.530 -2.989 0.571 0.00 0.00 +0.033 C BRANCH 46 47 ATOM 47 C LIG 1 6.512 -3.617 -0.372 0.00 0.00 +0.199 C BRANCH 47 48 ATOM 48 O LIG 1 6.830 -2.722 -1.441 0.00 0.00 -0.378 OA ATOM 49 C LIG 1 7.856 -1.798 -1.108 0.00 0.00 +0.194 C ENDBRANCH 47 48 ENDBRANCH 46 47 ENDBRANCH 41 46 ENDBRANCH 40 42 ENDBRANCH 1 40 TORSDOF 11