REMARK Name = BDB046454 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.169 1.982 -0.955 0.00 0.00 +0.026 A ATOM 2 C LIG 1 0.194 1.181 -0.355 0.00 0.00 +0.033 A ATOM 3 C LIG 1 -0.965 0.848 -1.060 0.00 0.00 +0.026 A ATOM 4 C LIG 1 -1.147 1.314 -2.365 0.00 0.00 +0.017 A ATOM 5 C LIG 1 -0.172 2.114 -2.964 0.00 0.00 +0.002 A ATOM 6 C LIG 1 0.985 2.447 -2.259 0.00 0.00 +0.017 A ENDROOT BRANCH 3 7 ATOM 7 C LIG 1 -1.966 0.029 -0.449 0.00 0.00 -0.062 C ATOM 8 C LIG 1 -2.810 -0.657 0.061 0.00 0.00 -0.069 C BRANCH 8 9 ATOM 9 C LIG 1 -3.807 -1.470 0.662 0.00 0.00 +0.059 C ATOM 10 C LIG 1 -5.111 -1.255 0.436 0.00 0.00 +0.022 C BRANCH 10 11 ATOM 11 C LIG 1 -6.215 -2.074 1.036 0.00 0.00 +0.257 C BRANCH 11 12 ATOM 12 O LIG 1 -7.011 -2.648 -0.000 0.00 0.00 -0.488 OA BRANCH 12 13 ATOM 13 C LIG 1 -8.145 -1.996 -0.396 0.00 0.00 +0.121 A ATOM 14 C LIG 1 -8.997 -2.752 -1.204 0.00 0.00 +0.046 A ATOM 15 C LIG 1 -10.191 -2.212 -1.687 0.00 0.00 +0.007 A ATOM 16 C LIG 1 -10.552 -0.897 -1.372 0.00 0.00 -0.044 A ATOM 17 C LIG 1 -9.688 -0.137 -0.575 0.00 0.00 +0.007 A ATOM 18 C LIG 1 -8.493 -0.681 -0.091 0.00 0.00 +0.046 A BRANCH 16 19 ATOM 19 C LIG 1 -11.848 -0.312 -1.894 0.00 0.00 +0.078 C BRANCH 19 20 ATOM 20 C LIG 1 -12.921 -0.018 -0.829 0.00 0.00 +0.230 C BRANCH 20 21 ATOM 21 C LIG 1 -13.181 -1.258 0.035 0.00 0.00 +0.334 C ATOM 22 O LIG 1 -13.105 -1.351 1.250 0.00 0.00 -0.248 OA BRANCH 21 23 ATOM 23 O LIG 1 -13.595 -2.323 -0.689 0.00 0.00 -0.479 OA ATOM 24 H LIG 1 -13.706 -3.023 -0.010 0.00 0.00 +0.295 HD ENDBRANCH 21 23 ENDBRANCH 20 21 BRANCH 20 25 ATOM 25 O LIG 1 -12.525 1.139 -0.086 0.00 0.00 -0.365 OA BRANCH 25 26 ATOM 26 C LIG 1 -13.577 2.051 0.215 0.00 0.00 +0.157 C ATOM 27 C LIG 1 -14.540 1.522 1.262 0.00 0.00 +0.034 C ENDBRANCH 25 26 ENDBRANCH 20 25 ENDBRANCH 19 20 ENDBRANCH 16 19 ENDBRANCH 12 13 ENDBRANCH 11 12 ENDBRANCH 10 11 ENDBRANCH 8 9 ENDBRANCH 3 7 BRANCH 1 29 ATOM 28 C LIG 1 3.355 2.609 0.370 0.00 0.00 -0.069 C ATOM 29 C LIG 1 2.357 2.324 -0.235 0.00 0.00 -0.062 C BRANCH 28 31 ATOM 30 C LIG 1 5.684 2.288 0.889 0.00 0.00 +0.022 C ATOM 31 C LIG 1 4.534 2.949 1.085 0.00 0.00 +0.059 C BRANCH 30 32 ATOM 32 C LIG 1 6.963 2.596 1.608 0.00 0.00 +0.257 C BRANCH 32 33 ATOM 33 O LIG 1 7.429 1.435 2.295 0.00 0.00 -0.488 OA BRANCH 33 37 ATOM 34 C LIG 1 10.164 -1.257 0.638 0.00 0.00 -0.044 A ATOM 35 C LIG 1 9.597 -0.279 -0.188 0.00 0.00 +0.007 A ATOM 36 C LIG 1 8.677 0.645 0.321 0.00 0.00 +0.046 A ATOM 37 C LIG 1 8.317 0.606 1.667 0.00 0.00 +0.121 A ATOM 38 C LIG 1 8.876 -0.373 2.491 0.00 0.00 +0.046 A ATOM 39 C LIG 1 9.796 -1.296 1.987 0.00 0.00 +0.007 A BRANCH 34 40 ATOM 40 C LIG 1 11.174 -2.240 0.086 0.00 0.00 +0.078 C BRANCH 40 41 ATOM 41 C LIG 1 12.597 -1.658 0.069 0.00 0.00 +0.230 C BRANCH 41 42 ATOM 42 C LIG 1 13.609 -2.791 -0.124 0.00 0.00 +0.334 C ATOM 43 O LIG 1 13.404 -3.991 -0.026 0.00 0.00 -0.248 OA BRANCH 42 44 ATOM 44 O LIG 1 14.861 -2.351 -0.381 0.00 0.00 -0.479 OA ATOM 45 H LIG 1 15.380 -3.173 -0.500 0.00 0.00 +0.295 HD ENDBRANCH 42 44 ENDBRANCH 41 42 BRANCH 41 46 ATOM 46 O LIG 1 12.682 -0.712 -1.005 0.00 0.00 -0.365 OA BRANCH 46 48 ATOM 47 C LIG 1 13.446 1.384 -1.848 0.00 0.00 +0.034 C ATOM 48 C LIG 1 13.387 0.472 -0.638 0.00 0.00 +0.157 C ENDBRANCH 46 48 ENDBRANCH 41 46 ENDBRANCH 40 41 ENDBRANCH 34 40 ENDBRANCH 33 37 ENDBRANCH 32 33 ENDBRANCH 30 32 ENDBRANCH 28 31 ENDBRANCH 1 29 TORSDOF 22