REMARK Name = BDB040677 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.421 -0.984 0.173 0.00 0.00 -0.215 N ATOM 2 C LIG 1 -0.510 -0.201 0.826 0.00 0.00 +0.252 C ATOM 3 O LIG 1 -0.512 1.022 0.869 0.00 0.00 -0.272 OA ATOM 4 C LIG 1 0.509 -1.126 1.497 0.00 0.00 +0.141 C ATOM 5 C LIG 1 1.923 -0.892 1.049 0.00 0.00 -0.009 A ATOM 6 C LIG 1 2.607 -0.148 2.018 0.00 0.00 -0.008 A ATOM 7 C LIG 1 3.929 0.233 1.835 0.00 0.00 +0.015 A ATOM 8 C LIG 1 4.591 -0.144 0.656 0.00 0.00 -0.015 A ATOM 9 C LIG 1 3.893 -0.904 -0.310 0.00 0.00 +0.009 A ATOM 10 C LIG 1 1.703 0.176 3.170 0.00 0.00 +0.199 C ATOM 11 F LIG 1 2.285 0.039 4.388 0.00 0.00 -0.240 F ATOM 12 C LIG 1 2.556 -1.276 -0.121 0.00 0.00 +0.007 A ATOM 13 C LIG 1 0.602 -0.879 3.005 0.00 0.00 +0.082 C ATOM 14 N LIG 1 -0.022 -2.410 1.144 0.00 0.00 -0.281 N ATOM 15 H LIG 1 0.386 -3.309 1.364 0.00 0.00 +0.152 HD ATOM 16 C LIG 1 -1.153 -2.304 0.365 0.00 0.00 +0.310 C ATOM 17 O LIG 1 -1.762 -3.261 -0.079 0.00 0.00 -0.252 OA ENDROOT BRANCH 8 18 ATOM 18 C LIG 1 5.976 0.252 0.445 0.00 0.00 +0.020 A ATOM 19 C LIG 1 6.605 0.357 -0.778 0.00 0.00 +0.116 A ATOM 20 N LIG 1 7.881 0.769 -0.525 0.00 0.00 -0.270 N ATOM 21 N LIG 1 8.127 0.974 0.777 0.00 0.00 -0.179 NA ATOM 22 C LIG 1 6.974 0.650 1.365 0.00 0.00 +0.142 A BRANCH 20 23 ATOM 23 C LIG 1 8.918 1.052 -1.503 0.00 0.00 +0.151 C BRANCH 23 24 ATOM 24 C LIG 1 9.933 -0.051 -1.714 0.00 0.00 +0.062 C ATOM 25 C LIG 1 10.683 -0.659 -0.520 0.00 0.00 +0.167 C ATOM 26 O LIG 1 10.509 -1.993 -1.074 0.00 0.00 -0.379 OA ATOM 27 C LIG 1 9.472 -1.491 -1.958 0.00 0.00 +0.167 C ENDBRANCH 23 24 ENDBRANCH 20 23 ENDBRANCH 8 18 BRANCH 1 28 ATOM 28 C LIG 1 -2.575 -0.456 -0.523 0.00 0.00 +0.213 C BRANCH 28 30 ATOM 29 N LIG 1 -4.685 0.761 0.168 0.00 0.00 -0.278 N ATOM 30 C LIG 1 -3.656 -0.120 0.516 0.00 0.00 +0.235 C ATOM 31 O LIG 1 -3.632 -0.635 1.638 0.00 0.00 -0.274 OA BRANCH 29 35 ATOM 32 C LIG 1 -8.833 0.078 1.511 0.00 0.00 +0.105 C ATOM 33 N LIG 1 -7.513 0.219 0.907 0.00 0.00 -0.301 NA ATOM 34 C LIG 1 -7.098 1.639 0.861 0.00 0.00 +0.120 C ATOM 35 C LIG 1 -5.666 1.181 1.295 0.00 0.00 +0.158 C ATOM 36 C LIG 1 -6.452 -0.017 1.927 0.00 0.00 +0.120 C BRANCH 35 37 ATOM 37 C LIG 1 -5.051 2.173 2.265 0.00 0.00 +0.413 C ATOM 38 F LIG 1 -5.910 2.494 3.263 0.00 0.00 -0.168 F ATOM 39 F LIG 1 -4.753 3.324 1.608 0.00 0.00 -0.168 F ATOM 40 F LIG 1 -3.913 1.726 2.838 0.00 0.00 -0.168 F ENDBRANCH 35 37 ENDBRANCH 29 35 BRANCH 29 41 ATOM 41 C LIG 1 -4.644 1.573 -1.054 0.00 0.00 +0.164 C BRANCH 41 42 ATOM 42 C LIG 1 -4.981 0.792 -2.311 0.00 0.00 +0.059 A ATOM 43 N LIG 1 -3.943 0.458 -3.121 0.00 0.00 -0.255 NA ATOM 44 C LIG 1 -4.237 -0.230 -4.251 0.00 0.00 +0.149 A ATOM 45 C LIG 1 -5.511 -0.608 -4.612 0.00 0.00 +0.141 A ATOM 46 F LIG 1 -5.728 -1.286 -5.749 0.00 0.00 -0.204 F ATOM 47 C LIG 1 -6.564 -0.292 -3.768 0.00 0.00 +0.042 A ATOM 48 C LIG 1 -6.298 0.418 -2.599 0.00 0.00 +0.028 A ENDBRANCH 41 42 ENDBRANCH 29 41 ENDBRANCH 28 30 ENDBRANCH 1 28 TORSDOF 9