REMARK Name = BDB061089 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 2.136 -2.519 -0.701 0.00 0.00 -0.273 OA ATOM 2 C LIG 1 2.153 -1.673 0.194 0.00 0.00 +0.243 C ATOM 3 N LIG 1 3.348 -1.140 0.698 0.00 0.00 -0.292 N ATOM 4 C LIG 1 3.372 0.081 1.513 0.00 0.00 +0.144 C ATOM 5 C LIG 1 3.371 1.306 0.634 0.00 0.00 -0.019 A ATOM 6 C LIG 1 2.204 1.905 0.138 0.00 0.00 +0.004 A ATOM 7 C LIG 1 2.383 3.007 -0.711 0.00 0.00 +0.120 A ATOM 8 N LIG 1 3.575 3.538 -1.072 0.00 0.00 -0.250 NA ATOM 9 C LIG 1 4.697 2.952 -0.585 0.00 0.00 +0.144 A ATOM 10 C LIG 1 0.817 1.462 0.410 0.00 0.00 +0.003 C ATOM 11 C LIG 1 0.362 0.091 -0.013 0.00 0.00 +0.148 C ATOM 12 N LIG 1 -1.085 -0.079 0.164 0.00 0.00 -0.254 N ATOM 13 C LIG 1 -1.869 0.991 0.512 0.00 0.00 +0.189 C ATOM 14 N LIG 1 -1.433 2.162 0.880 0.00 0.00 -0.226 NA ATOM 15 C LIG 1 -1.274 -1.412 0.407 0.00 0.00 +0.186 C ATOM 16 N LIG 1 -0.249 -2.164 0.683 0.00 0.00 -0.261 NA ATOM 17 C LIG 1 -0.082 2.364 0.845 0.00 0.00 +0.120 C ATOM 18 C LIG 1 4.621 1.847 0.264 0.00 0.00 +0.038 A ATOM 19 C LIG 1 0.856 -1.129 0.780 0.00 0.00 +0.217 C ENDROOT BRANCH 3 20 ATOM 20 C LIG 1 4.689 -1.652 0.259 0.00 0.00 +0.076 C ATOM 21 C LIG 1 4.988 -1.638 -1.257 0.00 0.00 +0.022 C ATOM 22 C LIG 1 5.753 -2.963 -1.044 0.00 0.00 +0.004 C ATOM 23 C LIG 1 4.908 -3.181 0.231 0.00 0.00 +0.022 C ENDBRANCH 3 20 BRANCH 9 24 ATOM 24 C LIG 1 6.068 3.510 -0.951 0.00 0.00 +0.434 C ATOM 25 F LIG 1 6.056 4.422 -1.962 0.00 0.00 -0.164 F ATOM 26 F LIG 1 6.673 4.125 0.106 0.00 0.00 -0.164 F ATOM 27 F LIG 1 6.936 2.531 -1.345 0.00 0.00 -0.164 F ENDBRANCH 9 24 BRANCH 13 28 ATOM 28 N LIG 1 -3.223 0.796 0.542 0.00 0.00 -0.312 N ATOM 29 H LIG 1 -3.639 1.643 0.929 0.00 0.00 +0.149 HD BRANCH 28 30 ATOM 30 C LIG 1 -3.931 0.449 -0.686 0.00 0.00 +0.142 C BRANCH 30 31 ATOM 31 C LIG 1 -5.407 0.361 -0.420 0.00 0.00 +0.012 A ATOM 32 C LIG 1 -5.966 -0.602 0.415 0.00 0.00 +0.005 A ATOM 33 C LIG 1 -5.327 -1.719 1.154 0.00 0.00 +0.080 C ATOM 34 C LIG 1 -6.499 -2.132 2.046 0.00 0.00 +0.234 C ATOM 35 O LIG 1 -7.734 -1.688 1.439 0.00 0.00 -0.491 OA ATOM 36 C LIG 1 -7.341 -0.670 0.610 0.00 0.00 +0.124 A ATOM 37 C LIG 1 -8.218 0.201 -0.003 0.00 0.00 +0.049 A ATOM 38 C LIG 1 -7.681 1.184 -0.833 0.00 0.00 +0.042 A ATOM 39 C LIG 1 -6.295 1.255 -1.034 0.00 0.00 +0.129 A ATOM 40 F LIG 1 -5.820 2.209 -1.848 0.00 0.00 -0.205 F ENDBRANCH 30 31 ENDBRANCH 28 30 ENDBRANCH 13 28 TORSDOF 5