REMARK Name = BDB058394 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.866 0.596 0.821 0.00 0.00 +0.163 C ENDROOT BRANCH 1 4 ATOM 2 N LIG 1 1.493 1.175 1.205 0.00 0.00 -0.302 N ATOM 3 H LIG 1 1.407 0.522 1.978 0.00 0.00 +0.150 HD ATOM 4 C LIG 1 0.454 1.188 0.297 0.00 0.00 +0.234 C ATOM 5 O LIG 1 0.575 1.607 -0.854 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 2.870 1.421 0.758 0.00 0.00 +0.169 C BRANCH 6 9 ATOM 7 N LIG 1 4.583 0.018 -0.334 0.00 0.00 -0.301 N ATOM 8 H LIG 1 5.052 0.916 -0.471 0.00 0.00 +0.150 HD ATOM 9 C LIG 1 3.483 0.027 0.495 0.00 0.00 +0.235 C ATOM 10 O LIG 1 3.044 -0.990 1.034 0.00 0.00 -0.274 OA BRANCH 7 11 ATOM 11 C LIG 1 5.434 -1.170 -0.411 0.00 0.00 +0.182 C BRANCH 11 12 ATOM 12 C LIG 1 6.399 -1.157 0.786 0.00 0.00 +0.327 C ATOM 13 O LIG 1 6.619 -0.181 1.496 0.00 0.00 -0.249 OA BRANCH 12 15 ATOM 14 C LIG 1 7.893 -2.461 2.034 0.00 0.00 +0.280 C ATOM 15 O LIG 1 6.982 -2.381 0.937 0.00 0.00 -0.467 OA ENDBRANCH 12 15 ENDBRANCH 11 12 BRANCH 11 16 ATOM 16 C LIG 1 6.225 -1.188 -1.720 0.00 0.00 +0.045 C BRANCH 16 17 ATOM 17 C LIG 1 5.316 -1.352 -2.939 0.00 0.00 +0.123 C BRANCH 17 18 ATOM 18 C LIG 1 6.115 -1.423 -4.211 0.00 0.00 +0.305 C ATOM 19 O LIG 1 7.324 -1.335 -4.330 0.00 0.00 -0.251 OA BRANCH 18 20 ATOM 20 O LIG 1 5.329 -1.606 -5.289 0.00 0.00 -0.481 OA ATOM 21 H LIG 1 5.954 -1.630 -6.044 0.00 0.00 +0.295 HD ENDBRANCH 18 20 ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 11 16 ENDBRANCH 7 11 ENDBRANCH 6 9 BRANCH 6 22 ATOM 22 C LIG 1 3.659 2.141 1.850 0.00 0.00 +0.152 C BRANCH 22 23 ATOM 23 C LIG 1 4.911 2.756 1.295 0.00 0.00 +0.307 C ATOM 24 O LIG 1 5.360 2.605 0.170 0.00 0.00 -0.251 OA BRANCH 23 25 ATOM 25 O LIG 1 5.548 3.517 2.203 0.00 0.00 -0.481 OA ATOM 26 H LIG 1 6.369 3.816 1.757 0.00 0.00 +0.295 HD ENDBRANCH 23 25 ENDBRANCH 22 23 ENDBRANCH 6 22 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 27 ATOM 27 N LIG 1 -1.940 1.170 0.017 0.00 0.00 -0.299 N ATOM 28 H LIG 1 -1.745 1.319 -0.964 0.00 0.00 +0.150 HD ATOM 29 C LIG 1 -3.097 1.651 0.570 0.00 0.00 +0.261 C ATOM 30 O LIG 1 -3.309 1.644 1.778 0.00 0.00 -0.269 OA BRANCH 29 31 ATOM 31 C LIG 1 -4.061 2.172 -0.373 0.00 0.00 +0.103 A ATOM 32 N LIG 1 -5.298 2.611 0.049 0.00 0.00 -0.351 N ATOM 33 H LIG 1 -5.593 2.592 1.017 0.00 0.00 +0.166 HD ATOM 34 C LIG 1 -6.055 3.054 -1.008 0.00 0.00 +0.047 A ATOM 35 C LIG 1 -5.280 2.899 -2.155 0.00 0.00 +0.002 A ATOM 36 C LIG 1 -5.819 3.281 -3.398 0.00 0.00 +0.030 A ATOM 37 C LIG 1 -7.116 3.803 -3.439 0.00 0.00 +0.042 A ATOM 38 C LIG 1 -7.873 3.948 -2.278 0.00 0.00 +0.022 A ATOM 39 CL LIG 1 -7.789 4.274 -4.954 0.00 0.00 -0.084 Cl ATOM 40 C LIG 1 -7.354 3.575 -1.034 0.00 0.00 +0.027 A ATOM 41 C LIG 1 -4.034 2.345 -1.746 0.00 0.00 +0.041 A ENDBRANCH 29 31 ENDBRANCH 1 27 BRANCH 1 42 ATOM 42 C LIG 1 -0.805 -0.935 0.695 0.00 0.00 +0.067 C BRANCH 42 43 ATOM 43 C LIG 1 -2.010 -1.637 1.274 0.00 0.00 -0.045 A ATOM 44 C LIG 1 -3.094 -1.983 0.452 0.00 0.00 +0.012 A ATOM 45 C LIG 1 -4.237 -2.607 0.979 0.00 0.00 -0.018 A ATOM 46 C LIG 1 -4.293 -2.895 2.360 0.00 0.00 -0.018 A ATOM 47 C LIG 1 -5.437 -3.519 2.886 0.00 0.00 +0.008 A ATOM 48 C LIG 1 -6.511 -3.853 2.060 0.00 0.00 +0.001 A ATOM 49 C LIG 1 -6.457 -3.567 0.699 0.00 0.00 +0.001 A ATOM 50 C LIG 1 -3.206 -2.548 3.177 0.00 0.00 +0.009 A ATOM 51 C LIG 1 -5.327 -2.948 0.161 0.00 0.00 +0.008 A ATOM 52 C LIG 1 -2.078 -1.923 2.641 0.00 0.00 +0.004 A ENDBRANCH 42 43 ENDBRANCH 1 42 TORSDOF 17