REMARK Name = BDB040178 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.204 0.987 0.533 0.00 0.00 +0.121 A ATOM 2 N LIG 1 2.009 0.383 0.495 0.00 0.00 -0.217 NA ATOM 3 C LIG 1 1.005 0.976 -0.189 0.00 0.00 +0.130 A ATOM 4 C LIG 1 1.188 2.190 -0.843 0.00 0.00 +0.048 A ATOM 5 C LIG 1 2.426 2.855 -0.808 0.00 0.00 -0.034 A ATOM 6 C LIG 1 3.441 2.207 -0.088 0.00 0.00 +0.047 A ENDROOT BRANCH 3 7 ATOM 7 N LIG 1 -0.229 0.301 -0.196 0.00 0.00 -0.248 N ATOM 8 C LIG 1 -1.382 0.639 -0.886 0.00 0.00 +0.253 C ATOM 9 O LIG 1 -1.609 1.524 -1.691 0.00 0.00 -0.270 OA ATOM 10 C LIG 1 -2.401 -0.346 -0.497 0.00 0.00 +0.043 A ATOM 11 C LIG 1 -3.726 -0.417 -0.889 0.00 0.00 +0.018 A ATOM 12 C LIG 1 -4.508 -1.457 -0.370 0.00 0.00 -0.032 A ATOM 13 C LIG 1 -3.926 -2.388 0.526 0.00 0.00 +0.017 A ATOM 14 C LIG 1 -2.575 -2.303 0.915 0.00 0.00 +0.061 A ATOM 15 C LIG 1 -1.826 -1.257 0.385 0.00 0.00 -0.006 A ATOM 16 C LIG 1 -0.394 -0.890 0.619 0.00 0.00 +0.151 C BRANCH 14 17 ATOM 17 C LIG 1 -1.962 -3.293 1.868 0.00 0.00 +0.418 C ATOM 18 F LIG 1 -2.828 -4.254 2.293 0.00 0.00 -0.166 F ATOM 19 F LIG 1 -1.476 -2.702 2.993 0.00 0.00 -0.166 F ATOM 20 F LIG 1 -0.912 -3.959 1.312 0.00 0.00 -0.166 F ENDBRANCH 14 17 BRANCH 12 21 ATOM 21 C LIG 1 -5.975 -1.563 -0.722 0.00 0.00 +0.116 C BRANCH 21 22 ATOM 22 N LIG 1 -6.789 -1.118 0.408 0.00 0.00 -0.307 NA ATOM 23 H LIG 1 -6.559 -0.144 0.610 0.00 0.00 +0.123 HD BRANCH 22 24 ATOM 24 C LIG 1 -8.224 -1.357 0.201 0.00 0.00 +0.017 C ATOM 25 C LIG 1 -8.538 -2.865 0.411 0.00 0.00 +0.022 C ATOM 26 C LIG 1 -9.682 -2.433 1.353 0.00 0.00 +0.004 C ATOM 27 C LIG 1 -8.922 -1.107 1.571 0.00 0.00 +0.022 C ATOM 28 C LIG 1 -8.838 -0.632 -0.983 0.00 0.00 +0.027 C ENDBRANCH 22 24 ENDBRANCH 21 22 ENDBRANCH 12 21 ENDBRANCH 3 7 BRANCH 5 29 ATOM 29 C LIG 1 2.659 4.275 -1.531 0.00 0.00 +0.003 C ATOM 30 C LIG 1 1.954 4.476 -2.925 0.00 0.00 +0.012 C ATOM 31 C LIG 1 3.230 5.170 -3.427 0.00 0.00 +0.002 C ATOM 32 C LIG 1 4.003 4.398 -2.344 0.00 0.00 +0.012 C BRANCH 29 33 ATOM 33 C LIG 1 2.508 5.436 -0.517 0.00 0.00 +0.088 C BRANCH 33 34 ATOM 34 C LIG 1 1.115 5.651 -0.031 0.00 0.00 +0.134 A ATOM 35 N LIG 1 0.289 6.681 -0.406 0.00 0.00 -0.320 N ATOM 36 C LIG 1 0.576 7.760 -1.311 0.00 0.00 +0.151 C ATOM 37 C LIG 1 -0.873 6.510 0.283 0.00 0.00 +0.224 A ATOM 38 N LIG 1 -0.772 5.453 1.052 0.00 0.00 -0.138 NA ATOM 39 N LIG 1 0.480 4.921 0.865 0.00 0.00 -0.135 NA ENDBRANCH 33 34 ENDBRANCH 29 33 ENDBRANCH 5 29 BRANCH 1 40 ATOM 40 N LIG 1 4.204 0.330 1.258 0.00 0.00 -0.328 N ATOM 41 H LIG 1 3.720 -0.495 1.632 0.00 0.00 +0.147 HD BRANCH 40 42 ATOM 42 C LIG 1 5.319 -0.156 0.434 0.00 0.00 +0.118 C BRANCH 42 43 ATOM 43 C LIG 1 4.977 -1.512 -0.232 0.00 0.00 +0.103 C BRANCH 43 48 ATOM 44 C LIG 1 6.379 -6.176 1.506 0.00 0.00 +0.007 C ATOM 45 C LIG 1 5.073 -5.385 1.441 0.00 0.00 -0.012 C ATOM 46 C LIG 1 4.808 -4.909 0.005 0.00 0.00 +0.018 C ATOM 47 C LIG 1 3.890 -3.688 -0.009 0.00 0.00 +0.085 C ATOM 48 N LIG 1 4.448 -2.527 0.704 0.00 0.00 -0.301 NA ATOM 49 C LIG 1 5.423 -2.889 1.745 0.00 0.00 +0.085 C ATOM 50 C LIG 1 5.072 -4.209 2.432 0.00 0.00 +0.018 C ENDBRANCH 43 48 ENDBRANCH 42 43 ENDBRANCH 40 42 ENDBRANCH 1 40 TORSDOF 12