REMARK Name = BDB060455 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.657 -1.516 -0.066 0.00 0.00 +0.121 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 2.837 -2.024 0.720 0.00 0.00 +0.307 C ATOM 3 O LIG 1 3.194 -3.195 0.745 0.00 0.00 -0.251 OA BRANCH 2 4 ATOM 4 O LIG 1 3.483 -1.002 1.332 0.00 0.00 -0.462 OA BRANCH 4 5 ATOM 5 C LIG 1 4.570 -1.328 2.216 0.00 0.00 +0.266 C BRANCH 5 6 ATOM 6 C LIG 1 5.737 -2.126 1.617 0.00 0.00 +0.189 C ATOM 7 C LIG 1 6.133 -1.710 0.201 0.00 0.00 +0.179 C ATOM 8 C LIG 1 7.621 -2.027 0.157 0.00 0.00 +0.195 C ATOM 9 C LIG 1 8.065 -1.940 1.618 0.00 0.00 +0.253 C ATOM 10 O LIG 1 6.894 -1.946 2.458 0.00 0.00 -0.345 OA BRANCH 9 11 ATOM 11 N LIG 1 8.867 -0.783 1.957 0.00 0.00 -0.286 N ATOM 12 C LIG 1 8.578 0.533 1.722 0.00 0.00 +0.167 A ATOM 13 C LIG 1 9.662 1.232 2.231 0.00 0.00 +0.147 A ATOM 14 C LIG 1 9.622 2.632 2.115 0.00 0.00 +0.147 A ATOM 15 N LIG 1 8.557 3.200 1.506 0.00 0.00 -0.219 NA ATOM 16 C LIG 1 7.569 2.394 1.061 0.00 0.00 +0.225 A ATOM 17 N LIG 1 10.603 0.369 2.751 0.00 0.00 -0.231 NA ATOM 18 N LIG 1 7.493 1.048 1.121 0.00 0.00 -0.216 NA ATOM 19 C LIG 1 10.087 -0.830 2.583 0.00 0.00 +0.203 A BRANCH 14 20 ATOM 20 N LIG 1 10.635 3.462 2.578 0.00 0.00 -0.341 N ATOM 21 H LIG 1 11.520 2.985 2.713 0.00 0.00 +0.144 HD ATOM 22 H LIG 1 10.645 4.356 2.107 0.00 0.00 +0.144 HD ENDBRANCH 14 20 ENDBRANCH 9 11 BRANCH 8 23 ATOM 23 O LIG 1 7.807 -3.369 -0.334 0.00 0.00 -0.385 OA ATOM 24 H LIG 1 7.170 -3.452 -1.075 0.00 0.00 +0.210 HD ENDBRANCH 8 23 BRANCH 7 25 ATOM 25 O LIG 1 5.460 -2.424 -0.844 0.00 0.00 -0.386 OA ATOM 26 H LIG 1 4.830 -3.054 -0.433 0.00 0.00 +0.210 HD ENDBRANCH 7 25 ENDBRANCH 5 6 ENDBRANCH 4 5 ENDBRANCH 2 4 ENDBRANCH 1 2 BRANCH 1 27 ATOM 27 C LIG 1 2.105 -1.008 -1.434 0.00 0.00 +0.022 C BRANCH 27 28 ATOM 28 C LIG 1 0.929 -0.605 -2.318 0.00 0.00 +0.121 C BRANCH 28 29 ATOM 29 C LIG 1 0.230 0.623 -1.788 0.00 0.00 +0.307 C ATOM 30 O LIG 1 0.761 1.719 -1.688 0.00 0.00 -0.251 OA BRANCH 29 31 ATOM 31 O LIG 1 -1.045 0.316 -1.430 0.00 0.00 -0.464 OA BRANCH 31 32 ATOM 32 C LIG 1 -1.847 1.376 -0.870 0.00 0.00 +0.241 C BRANCH 32 33 ATOM 33 C LIG 1 -3.012 1.765 -1.822 0.00 0.00 +0.034 C ATOM 34 C LIG 1 -3.795 0.496 -2.212 0.00 0.00 +0.017 C ATOM 35 C LIG 1 -2.419 2.377 -3.110 0.00 0.00 +0.017 C BRANCH 33 36 ATOM 36 C LIG 1 -3.918 2.785 -1.072 0.00 0.00 +0.209 C BRANCH 36 39 ATOM 37 N LIG 1 -6.324 2.673 -1.852 0.00 0.00 -0.313 N ATOM 38 H LIG 1 -7.018 3.207 -2.362 0.00 0.00 +0.149 HD ATOM 39 C LIG 1 -5.114 3.305 -1.896 0.00 0.00 +0.242 C ATOM 40 O LIG 1 -4.997 4.304 -2.612 0.00 0.00 -0.273 OA BRANCH 37 41 ATOM 41 C LIG 1 -6.804 1.828 -0.769 0.00 0.00 +0.113 C BRANCH 41 42 ATOM 42 C LIG 1 -8.101 1.126 -1.145 0.00 0.00 +0.114 C BRANCH 42 45 ATOM 43 N LIG 1 -9.791 -0.367 -0.290 0.00 0.00 -0.315 N ATOM 44 H LIG 1 -10.202 -0.266 -1.209 0.00 0.00 +0.149 HD ATOM 45 C LIG 1 -8.581 0.235 -0.021 0.00 0.00 +0.215 C ATOM 46 O LIG 1 -7.951 0.065 1.017 0.00 0.00 -0.276 OA BRANCH 43 47 ATOM 47 C LIG 1 -10.404 -1.300 0.634 0.00 0.00 +0.104 C BRANCH 47 49 ATOM 48 C LIG 1 -10.533 -3.699 1.387 0.00 0.00 +0.005 C ATOM 49 C LIG 1 -9.868 -2.715 0.438 0.00 0.00 +0.015 C ENDBRANCH 47 49 ENDBRANCH 43 47 ENDBRANCH 42 45 ENDBRANCH 41 42 ENDBRANCH 37 41 ENDBRANCH 36 39 BRANCH 36 50 ATOM 50 O LIG 1 -3.143 3.929 -0.683 0.00 0.00 -0.382 OA ATOM 51 H LIG 1 -3.188 4.555 -1.435 0.00 0.00 +0.210 HD ENDBRANCH 36 50 ENDBRANCH 33 36 ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 29 31 ENDBRANCH 28 29 ENDBRANCH 27 28 ENDBRANCH 1 27 TORSDOF 22