REMARK Name = BDB061090 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 -2.878 2.283 2.178 0.00 0.00 -0.273 OA ATOM 2 C LIG 1 -2.850 1.710 1.087 0.00 0.00 +0.243 C ATOM 3 N LIG 1 -3.986 1.073 0.607 0.00 0.00 -0.290 N ATOM 4 C LIG 1 -4.063 0.357 -0.663 0.00 0.00 +0.143 C ATOM 5 C LIG 1 -3.745 -1.101 -0.452 0.00 0.00 -0.019 A ATOM 6 C LIG 1 -2.438 -1.605 -0.366 0.00 0.00 +0.004 A ATOM 7 C LIG 1 -2.323 -2.974 -0.083 0.00 0.00 +0.120 A ATOM 8 N LIG 1 -3.354 -3.837 0.085 0.00 0.00 -0.250 NA ATOM 9 C LIG 1 -4.610 -3.341 -0.022 0.00 0.00 +0.144 A ATOM 10 C LIG 1 -1.184 -0.830 -0.535 0.00 0.00 +0.003 C ATOM 11 C LIG 1 -0.848 0.320 0.378 0.00 0.00 +0.148 C ATOM 12 N LIG 1 0.526 0.798 0.163 0.00 0.00 -0.254 N ATOM 13 C LIG 1 1.385 0.110 -0.661 0.00 0.00 +0.189 C ATOM 14 N LIG 1 1.046 -0.882 -1.432 0.00 0.00 -0.226 NA ATOM 15 C LIG 1 0.514 2.127 0.492 0.00 0.00 +0.186 C ATOM 16 N LIG 1 -0.626 2.734 0.648 0.00 0.00 -0.261 NA ATOM 17 C LIG 1 -0.250 -1.308 -1.377 0.00 0.00 +0.120 C ATOM 18 C LIG 1 -4.830 -1.989 -0.287 0.00 0.00 +0.038 A ATOM 19 C LIG 1 -1.598 1.655 0.220 0.00 0.00 +0.217 C ENDROOT BRANCH 9 20 ATOM 20 C LIG 1 -5.811 -4.267 0.142 0.00 0.00 +0.434 C ATOM 21 F LIG 1 -6.510 -4.416 -1.021 0.00 0.00 -0.164 F ATOM 22 F LIG 1 -6.713 -3.785 1.047 0.00 0.00 -0.164 F ATOM 23 F LIG 1 -5.503 -5.526 0.559 0.00 0.00 -0.164 F ENDBRANCH 9 20 BRANCH 13 24 ATOM 24 N LIG 1 2.668 0.589 -0.659 0.00 0.00 -0.312 N ATOM 25 H LIG 1 2.980 0.973 0.223 0.00 0.00 +0.149 HD BRANCH 24 26 ATOM 26 C LIG 1 3.718 -0.061 -1.423 0.00 0.00 +0.142 C BRANCH 26 27 ATOM 27 C LIG 1 5.038 0.593 -1.130 0.00 0.00 +0.012 A ATOM 28 C LIG 1 5.780 0.295 0.010 0.00 0.00 +0.005 A ATOM 29 C LIG 1 5.484 -0.625 1.135 0.00 0.00 +0.080 C ATOM 30 C LIG 1 6.855 -0.641 1.811 0.00 0.00 +0.234 C ATOM 31 O LIG 1 7.573 0.560 1.447 0.00 0.00 -0.491 OA ATOM 32 C LIG 1 6.976 0.952 0.277 0.00 0.00 +0.124 A ATOM 33 C LIG 1 7.486 1.924 -0.559 0.00 0.00 +0.049 A ATOM 34 C LIG 1 6.764 2.232 -1.712 0.00 0.00 +0.042 A ATOM 35 C LIG 1 5.558 1.572 -1.986 0.00 0.00 +0.129 A ATOM 36 F LIG 1 4.891 1.904 -3.101 0.00 0.00 -0.205 F ENDBRANCH 26 27 ENDBRANCH 24 26 ENDBRANCH 13 24 BRANCH 3 37 ATOM 37 C LIG 1 -5.211 1.175 1.418 0.00 0.00 +0.180 C BRANCH 37 38 ATOM 38 C LIG 1 -5.919 2.520 1.281 0.00 0.00 +0.358 C ATOM 39 F LIG 1 -7.045 2.514 2.041 0.00 0.00 -0.208 F ATOM 40 F LIG 1 -6.335 2.671 -0.008 0.00 0.00 -0.208 F ENDBRANCH 37 38 ENDBRANCH 3 37 TORSDOF 6