REMARK Name = BDB061091 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -3.200 -0.867 -1.151 0.00 0.00 -0.290 N ATOM 2 C LIG 1 -2.675 -1.847 -0.324 0.00 0.00 +0.243 C ATOM 3 O LIG 1 -3.389 -2.784 0.057 0.00 0.00 -0.273 OA ATOM 4 C LIG 1 -1.194 -1.859 0.025 0.00 0.00 +0.217 C ATOM 5 C LIG 1 -0.486 -0.811 0.908 0.00 0.00 +0.148 C ATOM 6 N LIG 1 0.836 -0.786 0.254 0.00 0.00 -0.254 N ATOM 7 C LIG 1 0.752 -1.491 -0.905 0.00 0.00 +0.186 C ATOM 8 C LIG 1 1.779 0.065 0.763 0.00 0.00 +0.189 C ATOM 9 N LIG 1 1.499 1.140 1.445 0.00 0.00 -0.226 NA ATOM 10 C LIG 1 0.167 1.480 1.463 0.00 0.00 +0.120 C ATOM 11 C LIG 1 -0.844 0.625 1.187 0.00 0.00 +0.003 C ATOM 12 C LIG 1 -2.205 1.169 1.189 0.00 0.00 +0.004 A ATOM 13 C LIG 1 -2.997 1.243 0.038 0.00 0.00 -0.019 A ATOM 14 C LIG 1 -4.193 1.981 0.094 0.00 0.00 +0.038 A ATOM 15 C LIG 1 -4.607 2.571 1.291 0.00 0.00 +0.144 A ATOM 16 N LIG 1 -3.859 2.473 2.421 0.00 0.00 -0.250 NA ATOM 17 C LIG 1 -2.695 1.789 2.342 0.00 0.00 +0.120 A ATOM 18 N LIG 1 -0.375 -2.050 -1.234 0.00 0.00 -0.261 NA ATOM 19 C LIG 1 -2.657 0.483 -1.221 0.00 0.00 +0.143 C ENDROOT BRANCH 15 20 ATOM 20 C LIG 1 -5.926 3.334 1.317 0.00 0.00 +0.434 C ATOM 21 F LIG 1 -6.240 3.876 2.529 0.00 0.00 -0.164 F ATOM 22 F LIG 1 -6.994 2.560 0.968 0.00 0.00 -0.164 F ATOM 23 F LIG 1 -5.932 4.379 0.435 0.00 0.00 -0.164 F ENDBRANCH 15 20 BRANCH 8 24 ATOM 24 N LIG 1 3.087 -0.281 0.568 0.00 0.00 -0.312 N ATOM 25 H LIG 1 3.596 0.062 1.380 0.00 0.00 +0.149 HD BRANCH 24 26 ATOM 26 C LIG 1 3.770 0.300 -0.587 0.00 0.00 +0.142 C BRANCH 26 27 ATOM 27 C LIG 1 5.099 -0.370 -0.770 0.00 0.00 +0.012 A ATOM 28 C LIG 1 6.238 0.010 -0.067 0.00 0.00 +0.005 A ATOM 29 C LIG 1 6.449 1.121 0.892 0.00 0.00 +0.080 C ATOM 30 C LIG 1 7.819 0.720 1.442 0.00 0.00 +0.234 C ATOM 31 O LIG 1 8.481 -0.133 0.480 0.00 0.00 -0.491 OA ATOM 32 C LIG 1 7.451 -0.640 -0.267 0.00 0.00 +0.124 A ATOM 33 C LIG 1 7.591 -1.686 -1.158 0.00 0.00 +0.049 A ATOM 34 C LIG 1 6.459 -2.095 -1.861 0.00 0.00 +0.042 A ATOM 35 C LIG 1 5.234 -1.443 -1.661 0.00 0.00 +0.129 A ATOM 36 F LIG 1 4.170 -1.857 -2.365 0.00 0.00 -0.205 F ENDBRANCH 26 27 ENDBRANCH 24 26 ENDBRANCH 8 24 BRANCH 1 37 ATOM 37 C LIG 1 -4.551 -1.119 -1.681 0.00 0.00 +0.183 C BRANCH 37 39 ATOM 38 C LIG 1 -6.773 -2.013 -0.792 0.00 0.00 +0.087 C ATOM 39 C LIG 1 -5.732 -0.916 -0.711 0.00 0.00 +0.262 C ATOM 40 F LIG 1 -6.338 0.268 -1.022 0.00 0.00 -0.204 F ATOM 41 F LIG 1 -5.319 -0.791 0.575 0.00 0.00 -0.204 F ENDBRANCH 37 39 ENDBRANCH 1 37 TORSDOF 6