REMARK Name = BDB052776 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.111 0.408 0.301 0.00 0.00 +0.096 C ATOM 2 C LIG 1 -0.168 1.201 0.654 0.00 0.00 +0.033 C ATOM 3 C LIG 1 -0.394 1.285 2.179 0.00 0.00 +0.024 C ATOM 4 C LIG 1 0.386 0.222 2.949 0.00 0.00 +0.081 C ATOM 5 N LIG 1 1.825 0.307 2.721 0.00 0.00 -0.315 NA ATOM 6 H LIG 1 2.266 -0.565 3.005 0.00 0.00 +0.122 HD ATOM 7 C LIG 1 2.200 0.654 1.349 0.00 0.00 +0.094 C ENDROOT BRANCH 2 8 ATOM 8 C LIG 1 -1.368 0.623 -0.093 0.00 0.00 -0.043 A ATOM 9 C LIG 1 -1.950 -0.604 0.265 0.00 0.00 +0.007 A ATOM 10 C LIG 1 -3.035 -1.114 -0.450 0.00 0.00 +0.046 A ATOM 11 C LIG 1 -3.555 -0.392 -1.518 0.00 0.00 +0.121 A ATOM 12 C LIG 1 -2.978 0.810 -1.913 0.00 0.00 +0.046 A ATOM 13 C LIG 1 -1.889 1.316 -1.199 0.00 0.00 +0.007 A BRANCH 11 14 ATOM 14 O LIG 1 -4.619 -0.910 -2.202 0.00 0.00 -0.489 OA BRANCH 14 15 ATOM 15 C LIG 1 -5.838 -0.262 -1.807 0.00 0.00 +0.270 C BRANCH 15 16 ATOM 16 C LIG 1 -6.864 -1.335 -1.454 0.00 0.00 +0.270 C BRANCH 16 17 ATOM 17 O LIG 1 -8.104 -0.728 -1.069 0.00 0.00 -0.486 OA BRANCH 17 18 ATOM 18 C LIG 1 -8.380 -0.896 0.266 0.00 0.00 +0.157 A ATOM 19 C LIG 1 -8.789 -2.130 0.791 0.00 0.00 +0.084 A ATOM 20 CL LIG 1 -8.983 -3.530 -0.203 0.00 0.00 -0.080 Cl ATOM 21 C LIG 1 -9.088 -2.256 2.153 0.00 0.00 +0.027 A ATOM 22 C LIG 1 -9.008 -1.146 3.005 0.00 0.00 -0.047 A ATOM 23 C LIG 1 -9.373 -1.280 4.454 0.00 0.00 +0.044 C ATOM 24 C LIG 1 -8.650 0.096 2.468 0.00 0.00 +0.027 A ATOM 25 C LIG 1 -8.344 0.221 1.109 0.00 0.00 +0.084 A ATOM 26 CL LIG 1 -7.937 1.792 0.511 0.00 0.00 -0.080 Cl ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 15 16 ENDBRANCH 14 15 ENDBRANCH 11 14 ENDBRANCH 2 8 BRANCH 1 28 ATOM 27 N LIG 1 2.269 -0.134 -1.860 0.00 0.00 -0.294 N ATOM 28 C LIG 1 1.676 0.841 -1.055 0.00 0.00 +0.221 C ATOM 29 O LIG 1 1.682 2.034 -1.374 0.00 0.00 -0.275 OA BRANCH 27 30 ATOM 30 C LIG 1 2.322 -1.538 -1.519 0.00 0.00 +0.077 C ATOM 31 C LIG 1 2.152 -2.641 -2.535 0.00 0.00 +0.024 C ATOM 32 C LIG 1 1.071 -2.386 -1.539 0.00 0.00 +0.024 C ENDBRANCH 27 30 BRANCH 27 33 ATOM 33 C LIG 1 3.000 0.306 -3.055 0.00 0.00 +0.144 C BRANCH 33 40 ATOM 34 C LIG 1 6.421 1.364 -1.704 0.00 0.00 +0.063 A ATOM 35 N LIG 1 7.287 0.511 -2.388 0.00 0.00 -0.142 N ATOM 36 O LIG 1 8.550 0.582 -2.263 0.00 0.00 -0.164 OA ATOM 37 C LIG 1 6.757 -0.426 -3.258 0.00 0.00 +0.153 A ATOM 38 C LIG 1 5.388 -0.525 -3.488 0.00 0.00 +0.065 A ATOM 39 CL LIG 1 4.874 -1.720 -4.621 0.00 0.00 -0.082 Cl ATOM 40 C LIG 1 4.500 0.337 -2.838 0.00 0.00 -0.009 A ATOM 41 C LIG 1 5.037 1.289 -1.955 0.00 0.00 +0.031 A BRANCH 34 42 ATOM 42 C LIG 1 7.028 2.389 -0.780 0.00 0.00 +0.059 C BRANCH 42 43 ATOM 43 C LIG 1 6.282 2.654 0.538 0.00 0.00 +0.034 C BRANCH 43 44 ATOM 44 C LIG 1 6.114 1.427 1.437 0.00 0.00 +0.160 C BRANCH 44 46 ATOM 45 C LIG 1 8.279 1.326 2.426 0.00 0.00 +0.193 C ATOM 46 O LIG 1 7.309 0.676 1.616 0.00 0.00 -0.383 OA ENDBRANCH 44 46 ENDBRANCH 43 44 ENDBRANCH 42 43 ENDBRANCH 34 42 ENDBRANCH 33 40 ENDBRANCH 27 33 ENDBRANCH 1 28 TORSDOF 14