REMARK Name = BDB023645 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.375 0.210 1.313 0.00 0.00 -0.011 A ATOM 2 C LIG 1 0.428 1.151 0.865 0.00 0.00 +0.020 A ATOM 3 C LIG 1 -0.854 0.711 0.585 0.00 0.00 +0.048 A ATOM 4 C LIG 1 -2.006 1.487 0.120 0.00 0.00 +0.250 C ATOM 5 N LIG 1 -3.057 0.606 -0.026 0.00 0.00 -0.254 N ATOM 6 C LIG 1 -2.686 -0.771 0.296 0.00 0.00 +0.195 C ATOM 7 O LIG 1 -1.988 2.689 -0.053 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 -1.252 -0.612 0.729 0.00 0.00 +0.054 A ATOM 9 C LIG 1 -0.343 -1.539 1.180 0.00 0.00 +0.132 A ATOM 10 F LIG 1 -0.698 -2.818 1.347 0.00 0.00 -0.205 F ATOM 11 C LIG 1 0.962 -1.136 1.474 0.00 0.00 +0.045 A ENDROOT BRANCH 6 12 ATOM 12 C LIG 1 -2.766 -1.702 -0.930 0.00 0.00 +0.007 A ATOM 13 C LIG 1 -3.411 -2.952 -0.855 0.00 0.00 +0.010 A ATOM 14 C LIG 1 -3.463 -3.806 -1.961 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -2.867 -3.425 -3.159 0.00 0.00 +0.041 A ATOM 16 CL LIG 1 -2.938 -4.471 -4.519 0.00 0.00 -0.084 Cl ATOM 17 C LIG 1 -2.216 -2.201 -3.263 0.00 0.00 +0.020 A ATOM 18 C LIG 1 -2.161 -1.348 -2.156 0.00 0.00 +0.010 A ENDBRANCH 6 12 BRANCH 1 19 ATOM 19 C LIG 1 2.823 0.641 1.601 0.00 0.00 +0.103 C BRANCH 19 21 ATOM 20 C LIG 1 4.209 2.075 3.280 0.00 0.00 +0.007 C ATOM 21 C LIG 1 2.834 1.641 2.787 0.00 0.00 +0.037 C ENDBRANCH 19 21 BRANCH 19 22 ATOM 22 O LIG 1 3.577 -0.507 2.010 0.00 0.00 -0.383 OA ATOM 23 H LIG 1 4.506 -0.232 1.884 0.00 0.00 +0.211 HD ENDBRANCH 19 22 BRANCH 19 24 ATOM 24 C LIG 1 3.459 1.227 0.287 0.00 0.00 +0.124 C BRANCH 24 25 ATOM 25 N LIG 1 4.940 1.159 0.234 0.00 0.00 -0.297 NA ATOM 26 C LIG 1 5.511 2.367 -0.388 0.00 0.00 +0.099 C ATOM 27 C LIG 1 7.063 2.361 -0.380 0.00 0.00 +0.096 C ATOM 28 N LIG 1 7.694 1.041 -0.529 0.00 0.00 -0.314 NA ATOM 29 H LIG 1 8.573 1.130 -1.035 0.00 0.00 +0.122 HD ATOM 30 C LIG 1 6.793 0.111 -1.209 0.00 0.00 +0.096 C ATOM 31 C LIG 1 5.425 -0.048 -0.493 0.00 0.00 +0.099 C ENDBRANCH 24 25 ENDBRANCH 19 24 ENDBRANCH 1 19 BRANCH 6 32 ATOM 32 O LIG 1 -3.557 -1.251 1.323 0.00 0.00 -0.345 OA BRANCH 32 33 ATOM 33 C LIG 1 -3.440 -0.650 2.617 0.00 0.00 +0.191 C BRANCH 33 34 ATOM 34 C LIG 1 -4.606 -1.153 3.463 0.00 0.00 +0.184 C BRANCH 34 35 ATOM 35 O LIG 1 -5.841 -0.804 2.839 0.00 0.00 -0.393 OA ATOM 36 H LIG 1 -5.796 -1.174 1.936 0.00 0.00 +0.209 HD ENDBRANCH 34 35 ENDBRANCH 33 34 ENDBRANCH 32 33 ENDBRANCH 6 32 BRANCH 5 37 ATOM 37 C LIG 1 -4.418 1.030 -0.344 0.00 0.00 +0.187 C BRANCH 37 38 ATOM 38 C LIG 1 -4.943 0.525 -1.671 0.00 0.00 +0.146 A ATOM 39 N LIG 1 -4.439 1.073 -2.800 0.00 0.00 -0.237 NA ATOM 40 C LIG 1 -4.882 0.561 -3.970 0.00 0.00 +0.134 A ATOM 41 C LIG 1 -5.794 -0.464 -4.056 0.00 0.00 +0.077 A ATOM 42 CL LIG 1 -6.316 -1.092 -5.554 0.00 0.00 -0.080 Cl ATOM 43 C LIG 1 -6.253 -0.949 -2.853 0.00 0.00 +0.134 A ATOM 44 N LIG 1 -5.853 -0.475 -1.651 0.00 0.00 -0.237 NA ENDBRANCH 37 38 ENDBRANCH 5 37 TORSDOF 12