REMARK Name = BDB040179 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.305 -1.410 -0.295 0.00 0.00 -0.248 N ATOM 2 C LIG 1 0.242 -0.171 -0.595 0.00 0.00 +0.253 C ATOM 3 O LIG 1 -0.279 0.920 -0.735 0.00 0.00 -0.270 OA ATOM 4 C LIG 1 1.692 -0.374 -0.722 0.00 0.00 +0.043 A ATOM 5 C LIG 1 2.671 0.557 -1.015 0.00 0.00 +0.018 A ATOM 6 C LIG 1 3.998 0.113 -1.076 0.00 0.00 -0.032 A ATOM 7 C LIG 1 4.291 -1.252 -0.830 0.00 0.00 +0.017 A ATOM 8 C LIG 1 3.282 -2.188 -0.531 0.00 0.00 +0.061 A ATOM 9 C LIG 1 1.974 -1.717 -0.485 0.00 0.00 -0.006 A ATOM 10 C LIG 1 0.703 -2.453 -0.194 0.00 0.00 +0.151 C ENDROOT BRANCH 1 13 ATOM 11 C LIG 1 -3.211 -3.354 0.485 0.00 0.00 +0.121 A ATOM 12 N LIG 1 -1.933 -3.009 0.255 0.00 0.00 -0.217 NA ATOM 13 C LIG 1 -1.659 -1.731 -0.087 0.00 0.00 +0.130 A ATOM 14 C LIG 1 -2.668 -0.783 -0.221 0.00 0.00 +0.048 A ATOM 15 C LIG 1 -4.019 -1.119 -0.013 0.00 0.00 -0.034 A ATOM 16 C LIG 1 -4.259 -2.450 0.357 0.00 0.00 +0.047 A BRANCH 15 17 ATOM 17 C LIG 1 -5.209 -0.009 -0.164 0.00 0.00 +0.003 C ATOM 18 C LIG 1 -5.140 0.866 -1.482 0.00 0.00 +0.012 C ATOM 19 C LIG 1 -6.038 -0.190 -2.154 0.00 0.00 +0.002 C ATOM 20 C LIG 1 -6.579 -0.530 -0.753 0.00 0.00 +0.012 C BRANCH 17 21 ATOM 21 C LIG 1 -5.296 0.737 1.185 0.00 0.00 +0.088 C BRANCH 21 22 ATOM 22 C LIG 1 -6.191 1.926 1.223 0.00 0.00 +0.134 A ATOM 23 N LIG 1 -5.779 3.230 1.121 0.00 0.00 -0.320 N ATOM 24 C LIG 1 -4.437 3.718 0.951 0.00 0.00 +0.151 C ATOM 25 C LIG 1 -6.902 3.992 1.216 0.00 0.00 +0.224 A ATOM 26 N LIG 1 -7.946 3.214 1.378 0.00 0.00 -0.138 NA ATOM 27 N LIG 1 -7.498 1.915 1.393 0.00 0.00 -0.135 NA ENDBRANCH 21 22 ENDBRANCH 17 21 ENDBRANCH 15 17 BRANCH 11 29 ATOM 28 C LIG 1 -4.134 -4.896 2.076 0.00 0.00 +0.127 C ATOM 29 N LIG 1 -3.418 -4.691 0.828 0.00 0.00 -0.332 N ATOM 30 H LIG 1 -2.485 -5.097 0.857 0.00 0.00 +0.147 HD ENDBRANCH 11 29 ENDBRANCH 1 13 BRANCH 8 31 ATOM 31 C LIG 1 3.599 -3.634 -0.262 0.00 0.00 +0.418 C ATOM 32 F LIG 1 2.937 -4.471 -1.107 0.00 0.00 -0.166 F ATOM 33 F LIG 1 4.918 -3.942 -0.386 0.00 0.00 -0.166 F ATOM 34 F LIG 1 3.238 -4.014 0.994 0.00 0.00 -0.166 F ENDBRANCH 8 31 BRANCH 6 35 ATOM 35 C LIG 1 5.121 1.081 -1.381 0.00 0.00 +0.116 C BRANCH 35 36 ATOM 36 N LIG 1 5.926 1.309 -0.181 0.00 0.00 -0.307 NA ATOM 37 H LIG 1 5.334 1.726 0.537 0.00 0.00 +0.123 HD BRANCH 36 38 ATOM 38 C LIG 1 7.148 2.077 -0.461 0.00 0.00 +0.017 C ATOM 39 C LIG 1 8.048 1.959 0.805 0.00 0.00 +0.022 C ATOM 40 C LIG 1 9.226 1.647 -0.142 0.00 0.00 +0.004 C ATOM 41 C LIG 1 8.187 1.168 -1.176 0.00 0.00 +0.022 C ATOM 42 C LIG 1 6.921 3.487 -0.972 0.00 0.00 +0.027 C ENDBRANCH 36 38 ENDBRANCH 35 36 ENDBRANCH 6 35 TORSDOF 9