REMARK Name = BDB026745 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.682 0.545 0.035 0.00 0.00 -0.286 N ATOM 2 C LIG 1 0.215 -0.819 0.398 0.00 0.00 +0.140 C ATOM 3 C LIG 1 -1.264 -0.787 0.894 0.00 0.00 +0.174 C ATOM 4 O LIG 1 -2.100 -0.198 -0.113 0.00 0.00 -0.357 OA ATOM 5 C LIG 1 -1.721 1.159 -0.346 0.00 0.00 +0.209 C ATOM 6 C LIG 1 -0.207 1.431 -0.588 0.00 0.00 +0.246 C ATOM 7 O LIG 1 0.183 2.426 -1.200 0.00 0.00 -0.273 OA ENDROOT BRANCH 2 8 ATOM 8 C LIG 1 0.461 -1.837 -0.717 0.00 0.00 -0.024 A ATOM 9 C LIG 1 -0.070 -1.686 -2.009 0.00 0.00 +0.007 A ATOM 10 C LIG 1 0.170 -2.643 -2.998 0.00 0.00 +0.020 A ATOM 11 C LIG 1 0.943 -3.764 -2.707 0.00 0.00 +0.041 A ATOM 12 CL LIG 1 1.236 -4.940 -3.927 0.00 0.00 -0.084 Cl ATOM 13 C LIG 1 1.478 -3.936 -1.434 0.00 0.00 +0.020 A ATOM 14 C LIG 1 1.238 -2.979 -0.445 0.00 0.00 +0.007 A ENDBRANCH 2 8 BRANCH 3 15 ATOM 15 C LIG 1 -1.803 -2.142 1.322 0.00 0.00 -0.017 A ATOM 16 C LIG 1 -1.465 -2.657 2.585 0.00 0.00 +0.007 A ATOM 17 C LIG 1 -1.925 -3.912 2.989 0.00 0.00 +0.020 A ATOM 18 C LIG 1 -2.727 -4.665 2.134 0.00 0.00 +0.041 A ATOM 19 CL LIG 1 -3.291 -6.212 2.631 0.00 0.00 -0.084 Cl ATOM 20 C LIG 1 -3.072 -4.172 0.879 0.00 0.00 +0.020 A ATOM 21 C LIG 1 -2.613 -2.916 0.475 0.00 0.00 +0.007 A ENDBRANCH 3 15 BRANCH 1 22 ATOM 22 C LIG 1 2.130 0.876 0.008 0.00 0.00 +0.077 C BRANCH 22 23 ATOM 23 C LIG 1 2.877 0.475 1.296 0.00 0.00 +0.022 C BRANCH 23 25 ATOM 24 C LIG 1 3.048 0.701 3.802 0.00 0.00 +0.004 C ATOM 25 C LIG 1 2.258 1.085 2.560 0.00 0.00 -0.002 C ENDBRANCH 23 25 ENDBRANCH 22 23 BRANCH 22 26 ATOM 26 C LIG 1 2.803 0.363 -1.288 0.00 0.00 +0.033 C BRANCH 26 27 ATOM 27 C LIG 1 4.161 1.001 -1.595 0.00 0.00 +0.122 C BRANCH 27 28 ATOM 28 C LIG 1 5.330 0.252 -0.995 0.00 0.00 +0.305 C ATOM 29 O LIG 1 5.255 -0.780 -0.348 0.00 0.00 -0.251 OA BRANCH 28 30 ATOM 30 O LIG 1 6.512 0.858 -1.252 0.00 0.00 -0.481 OA ATOM 31 H LIG 1 6.433 1.666 -1.794 0.00 0.00 +0.295 HD ENDBRANCH 28 30 ENDBRANCH 27 28 ENDBRANCH 26 27 ENDBRANCH 22 26 ENDBRANCH 1 22 BRANCH 5 32 ATOM 32 C LIG 1 -2.565 1.684 -1.523 0.00 0.00 +0.076 C BRANCH 32 33 ATOM 33 C LIG 1 -3.268 2.983 -1.196 0.00 0.00 -0.044 A ATOM 34 C LIG 1 -4.536 2.968 -0.594 0.00 0.00 +0.006 A ATOM 35 C LIG 1 -5.177 4.165 -0.273 0.00 0.00 +0.038 A ATOM 36 C LIG 1 -4.550 5.374 -0.549 0.00 0.00 +0.123 A ATOM 37 F LIG 1 -5.165 6.522 -0.238 0.00 0.00 -0.205 F ATOM 38 C LIG 1 -3.292 5.409 -1.139 0.00 0.00 +0.038 A ATOM 39 C LIG 1 -2.649 4.213 -1.462 0.00 0.00 +0.006 A ENDBRANCH 32 33 ENDBRANCH 5 32 TORSDOF 11