REMARK Name = BDB052522 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.741 1.978 0.726 0.00 0.00 -0.283 NA ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 0.411 2.752 0.240 0.00 0.00 +0.120 C BRANCH 2 6 ATOM 3 C LIG 1 3.933 0.429 -0.689 0.00 0.00 +0.122 A ATOM 4 C LIG 1 3.768 0.954 0.589 0.00 0.00 +0.046 A ATOM 5 C LIG 1 2.632 1.707 0.889 0.00 0.00 +0.008 A ATOM 6 C LIG 1 1.662 1.961 -0.093 0.00 0.00 -0.033 A ATOM 7 C LIG 1 1.881 1.482 -1.393 0.00 0.00 +0.008 A ATOM 8 C LIG 1 3.017 0.726 -1.692 0.00 0.00 +0.046 A BRANCH 3 9 ATOM 9 O LIG 1 5.060 -0.287 -0.978 0.00 0.00 -0.475 OA BRANCH 9 11 ATOM 10 C LIG 1 6.364 -2.247 -0.780 0.00 0.00 +0.067 C ATOM 11 C LIG 1 4.922 -1.712 -0.841 0.00 0.00 +0.200 C ATOM 12 C LIG 1 4.269 -2.303 -2.102 0.00 0.00 +0.067 C BRANCH 11 13 ATOM 13 C LIG 1 4.179 -2.235 0.413 0.00 0.00 +0.348 C ATOM 14 O LIG 1 3.127 -2.857 0.437 0.00 0.00 -0.247 OA BRANCH 13 15 ATOM 15 O LIG 1 4.802 -1.944 1.577 0.00 0.00 -0.478 OA ATOM 16 H LIG 1 4.212 -2.321 2.262 0.00 0.00 +0.295 HD ENDBRANCH 13 15 ENDBRANCH 11 13 ENDBRANCH 9 11 ENDBRANCH 3 9 ENDBRANCH 2 6 ENDBRANCH 1 2 BRANCH 1 17 ATOM 17 C LIG 1 -1.353 1.097 -0.280 0.00 0.00 +0.159 C BRANCH 17 18 ATOM 18 C LIG 1 -1.896 1.814 -1.474 0.00 0.00 +0.119 A ATOM 19 O LIG 1 -2.740 2.863 -1.242 0.00 0.00 -0.467 OA ATOM 20 C LIG 1 -3.117 3.348 -2.451 0.00 0.00 +0.195 A ATOM 21 C LIG 1 -2.539 2.619 -3.464 0.00 0.00 +0.041 A ATOM 22 C LIG 1 -1.755 1.623 -2.834 0.00 0.00 +0.046 A ENDBRANCH 17 18 ENDBRANCH 1 17 BRANCH 1 23 ATOM 23 C LIG 1 -0.454 1.280 1.991 0.00 0.00 +0.181 C BRANCH 23 24 ATOM 24 C LIG 1 -1.744 0.879 2.719 0.00 0.00 +0.227 C ATOM 25 N LIG 1 -2.011 -0.477 2.678 0.00 0.00 -0.310 N ATOM 26 H LIG 1 -1.480 -1.052 2.038 0.00 0.00 +0.149 HD ATOM 27 O LIG 1 -2.469 1.690 3.289 0.00 0.00 -0.274 OA BRANCH 25 28 ATOM 28 C LIG 1 -3.282 -1.004 3.123 0.00 0.00 +0.139 C BRANCH 28 29 ATOM 29 C LIG 1 -4.181 -1.270 1.942 0.00 0.00 -0.030 A ATOM 30 C LIG 1 -4.856 -0.211 1.318 0.00 0.00 +0.005 A ATOM 31 C LIG 1 -5.656 -0.441 0.198 0.00 0.00 +0.000 A ATOM 32 C LIG 1 -5.791 -1.732 -0.308 0.00 0.00 +0.000 A ATOM 33 C LIG 1 -5.123 -2.793 0.303 0.00 0.00 +0.000 A ATOM 34 C LIG 1 -4.318 -2.564 1.420 0.00 0.00 +0.005 A ENDBRANCH 28 29 ENDBRANCH 25 28 ENDBRANCH 23 24 ENDBRANCH 1 23 TORSDOF 12