REMARK Name = BDB019568 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.234 0.971 0.112 0.00 0.00 +0.126 A ATOM 2 N LIG 1 -1.551 1.865 1.078 0.00 0.00 -0.242 NA ATOM 3 C LIG 1 -2.285 1.429 2.127 0.00 0.00 +0.074 A ATOM 4 C LIG 1 -2.673 0.093 2.252 0.00 0.00 +0.033 A ATOM 5 C LIG 1 -2.346 -0.828 1.247 0.00 0.00 -0.024 A ATOM 6 C LIG 1 -1.625 -0.363 0.144 0.00 0.00 +0.038 A ENDROOT BRANCH 3 7 ATOM 7 C LIG 1 -2.598 2.453 3.139 0.00 0.00 +0.019 A ATOM 8 C LIG 1 -3.903 2.729 3.603 0.00 0.00 +0.053 A ATOM 9 CL LIG 1 -5.301 1.912 2.987 0.00 0.00 -0.083 Cl ATOM 10 C LIG 1 -4.131 3.712 4.572 0.00 0.00 +0.059 A ATOM 11 C LIG 1 -3.063 4.437 5.080 0.00 0.00 +0.125 A ATOM 12 F LIG 1 -3.285 5.377 6.008 0.00 0.00 -0.205 F ATOM 13 C LIG 1 -1.770 4.207 4.635 0.00 0.00 +0.039 A ATOM 14 C LIG 1 -1.541 3.225 3.668 0.00 0.00 +0.014 A ENDBRANCH 3 7 BRANCH 1 17 ATOM 15 N LIG 1 0.568 0.639 -1.487 0.00 0.00 -0.302 N ATOM 16 H LIG 1 0.811 -0.175 -0.943 0.00 0.00 +0.150 HD ATOM 17 C LIG 1 -0.427 1.488 -1.038 0.00 0.00 +0.263 C ATOM 18 O LIG 1 -0.664 2.585 -1.529 0.00 0.00 -0.269 OA BRANCH 15 19 ATOM 19 C LIG 1 1.472 1.007 -2.569 0.00 0.00 +0.125 C BRANCH 19 23 ATOM 20 C LIG 1 4.981 -2.544 -1.670 0.00 0.00 +0.044 C ATOM 21 C LIG 1 4.566 -1.109 -1.783 0.00 0.00 -0.047 A ATOM 22 C LIG 1 3.253 -0.761 -2.111 0.00 0.00 +0.028 A ATOM 23 C LIG 1 2.906 0.588 -2.240 0.00 0.00 +0.062 A ATOM 24 N LIG 1 3.815 1.579 -2.057 0.00 0.00 -0.258 NA ATOM 25 C LIG 1 5.080 1.223 -1.751 0.00 0.00 +0.111 A ATOM 26 C LIG 1 5.499 -0.088 -1.607 0.00 0.00 +0.023 A ENDBRANCH 19 23 BRANCH 19 27 ATOM 27 C LIG 1 1.052 0.405 -3.897 0.00 0.00 +0.015 C ATOM 28 C LIG 1 -0.381 0.440 -4.380 0.00 0.00 +0.006 C ATOM 29 C LIG 1 0.253 -0.876 -4.024 0.00 0.00 +0.006 C ENDBRANCH 19 27 ENDBRANCH 15 19 ENDBRANCH 1 17 BRANCH 5 30 ATOM 30 C LIG 1 -2.823 -2.257 1.338 0.00 0.00 +0.158 C BRANCH 30 31 ATOM 31 N LIG 1 -1.765 -3.209 1.038 0.00 0.00 -0.332 N ATOM 32 C LIG 1 -1.687 -3.982 -0.086 0.00 0.00 +0.199 A ATOM 33 N LIG 1 -0.599 -4.718 -0.086 0.00 0.00 -0.244 NA ATOM 34 C LIG 1 0.031 -4.431 1.097 0.00 0.00 +0.130 A ATOM 35 C LIG 1 -0.674 -3.493 1.813 0.00 0.00 +0.107 A ENDBRANCH 30 31 ENDBRANCH 5 30 TORSDOF 7