REMARK Name = BDB008774 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.968 -0.510 -1.274 0.00 0.00 +0.149 A ATOM 2 C LIG 1 0.650 -0.977 -1.282 0.00 0.00 +0.129 A ATOM 3 C LIG 1 0.398 -2.339 -1.234 0.00 0.00 +0.184 A ATOM 4 N LIG 1 -0.933 -2.607 -1.165 0.00 0.00 -0.206 NA ATOM 5 C LIG 1 -1.548 -1.438 -1.227 0.00 0.00 +0.163 A ATOM 6 N LIG 1 1.346 -3.285 -1.226 0.00 0.00 -0.200 NA ATOM 7 C LIG 1 2.572 -2.768 -1.298 0.00 0.00 +0.242 A ATOM 8 N LIG 1 -0.612 -0.416 -1.333 0.00 0.00 -0.314 N ATOM 9 N LIG 1 2.931 -1.453 -1.321 0.00 0.00 -0.205 NA ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -3.008 -1.249 -1.173 0.00 0.00 +0.114 A ATOM 11 C LIG 1 -3.816 -1.831 -0.168 0.00 0.00 +0.011 A ATOM 12 C LIG 1 -5.203 -1.572 -0.241 0.00 0.00 -0.014 A ATOM 13 C LIG 1 -6.069 -2.105 0.729 0.00 0.00 +0.008 A ATOM 14 C LIG 1 -5.579 -2.892 1.771 0.00 0.00 +0.001 A ATOM 15 C LIG 1 -4.218 -3.158 1.857 0.00 0.00 +0.001 A ATOM 16 C LIG 1 -5.703 -0.787 -1.284 0.00 0.00 +0.028 A ATOM 17 C LIG 1 -4.822 -0.273 -2.217 0.00 0.00 +0.112 A ATOM 18 C LIG 1 -3.346 -2.635 0.901 0.00 0.00 +0.011 A ATOM 19 N LIG 1 -3.491 -0.473 -2.182 0.00 0.00 -0.251 NA ENDBRANCH 5 10 BRANCH 1 20 ATOM 20 N LIG 1 2.289 0.834 -1.218 0.00 0.00 -0.324 N ATOM 21 H LIG 1 1.590 1.382 -0.732 0.00 0.00 +0.148 HD BRANCH 20 23 ATOM 22 C LIG 1 4.608 1.043 -2.088 0.00 0.00 +0.028 C ATOM 23 C LIG 1 3.639 1.347 -0.951 0.00 0.00 +0.072 C BRANCH 23 24 ATOM 24 C LIG 1 4.148 0.988 0.449 0.00 0.00 +0.009 C ATOM 25 C LIG 1 4.983 -0.293 0.747 0.00 0.00 +0.005 C ATOM 26 C LIG 1 5.730 0.534 1.813 0.00 0.00 +0.001 C ATOM 27 C LIG 1 5.375 1.784 0.983 0.00 0.00 +0.005 C ENDBRANCH 23 24 ENDBRANCH 20 23 ENDBRANCH 1 20 BRANCH 7 28 ATOM 28 C LIG 1 3.728 -3.732 -1.361 0.00 0.00 +0.375 C ATOM 29 O LIG 1 3.665 -4.947 -1.289 0.00 0.00 -0.242 OA BRANCH 28 30 ATOM 30 O LIG 1 4.904 -3.060 -1.515 0.00 0.00 -0.475 OA ATOM 31 H LIG 1 4.714 -2.095 -1.556 0.00 0.00 +0.296 HD ENDBRANCH 28 30 ENDBRANCH 7 28 BRANCH 8 32 ATOM 32 C LIG 1 -0.932 0.995 -1.496 0.00 0.00 +0.159 C BRANCH 32 33 ATOM 33 C LIG 1 -1.433 1.630 -0.217 0.00 0.00 -0.028 A ATOM 34 C LIG 1 -0.772 1.465 1.010 0.00 0.00 +0.006 A ATOM 35 C LIG 1 -1.259 2.077 2.169 0.00 0.00 +0.013 A ATOM 36 C LIG 1 -2.407 2.879 2.126 0.00 0.00 +0.055 A ATOM 37 C LIG 1 -3.066 3.047 0.901 0.00 0.00 +0.013 A ATOM 38 C LIG 1 -2.580 2.436 -0.257 0.00 0.00 +0.006 A BRANCH 36 39 ATOM 39 C LIG 1 -2.947 3.517 3.383 0.00 0.00 +0.417 C ATOM 40 F LIG 1 -1.973 3.819 4.287 0.00 0.00 -0.166 F ATOM 41 F LIG 1 -3.828 2.712 4.037 0.00 0.00 -0.166 F ATOM 42 F LIG 1 -3.608 4.685 3.148 0.00 0.00 -0.166 F ENDBRANCH 36 39 ENDBRANCH 32 33 ENDBRANCH 8 32 TORSDOF 9