REMARK Name = BDB060642 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.577 0.388 -0.883 0.00 0.00 +0.223 A ATOM 2 N LIG 1 -2.395 0.218 -1.918 0.00 0.00 -0.181 NA ATOM 3 C LIG 1 -3.707 0.258 -1.701 0.00 0.00 +0.223 A ATOM 4 N LIG 1 -4.221 0.449 -0.493 0.00 0.00 -0.194 NA ATOM 5 C LIG 1 -3.343 0.599 0.492 0.00 0.00 +0.169 A ATOM 6 N LIG 1 -2.025 0.594 0.349 0.00 0.00 -0.194 NA ENDROOT BRANCH 1 11 ATOM 7 C LIG 1 3.885 -0.826 -1.558 0.00 0.00 +0.282 C ATOM 8 N LIG 1 2.529 -0.520 -1.341 0.00 0.00 -0.292 N ATOM 9 C LIG 1 2.114 0.314 -0.205 0.00 0.00 +0.127 C ATOM 10 C LIG 1 0.612 0.185 0.102 0.00 0.00 +0.127 C ATOM 11 N LIG 1 -0.196 0.388 -1.111 0.00 0.00 -0.297 N ATOM 12 C LIG 1 0.205 -0.439 -2.264 0.00 0.00 +0.127 C ATOM 13 C LIG 1 1.713 -0.312 -2.541 0.00 0.00 +0.127 C ATOM 14 O LIG 1 4.341 -0.867 -2.701 0.00 0.00 -0.267 OA BRANCH 7 19 ATOM 15 C LIG 1 7.871 -0.961 1.223 0.00 0.00 +0.079 A ATOM 16 C LIG 1 6.559 -1.172 0.789 0.00 0.00 +0.148 A ATOM 17 C LIG 1 5.607 -1.860 1.539 0.00 0.00 +0.022 A ATOM 18 C LIG 1 4.418 -1.850 0.765 0.00 0.00 +0.063 A ATOM 19 C LIG 1 4.691 -1.145 -0.393 0.00 0.00 +0.191 A ATOM 20 C LIG 1 5.976 -2.385 2.791 0.00 0.00 +0.012 A ATOM 21 C LIG 1 7.286 -2.196 3.247 0.00 0.00 +0.002 A ATOM 22 O LIG 1 5.999 -0.744 -0.379 0.00 0.00 -0.449 OA ATOM 23 C LIG 1 8.218 -1.497 2.477 0.00 0.00 +0.017 A BRANCH 15 27 ATOM 24 N LIG 1 9.784 0.513 1.060 0.00 0.00 -0.325 N ATOM 25 H LIG 1 9.655 0.790 2.023 0.00 0.00 +0.145 HD ATOM 26 H LIG 1 10.360 1.108 0.476 0.00 0.00 +0.145 HD ATOM 27 C LIG 1 8.850 -0.233 0.391 0.00 0.00 +0.245 C ATOM 28 O LIG 1 8.844 -0.270 -0.830 0.00 0.00 -0.270 OA ENDBRANCH 15 27 ENDBRANCH 7 19 ENDBRANCH 1 11 BRANCH 3 29 ATOM 29 N LIG 1 -4.575 0.052 -2.777 0.00 0.00 -0.295 N ATOM 30 C LIG 1 -3.993 0.386 -4.088 0.00 0.00 +0.136 C ATOM 31 C LIG 1 -4.981 0.035 -5.211 0.00 0.00 +0.179 C ATOM 32 O LIG 1 -6.255 0.665 -5.010 0.00 0.00 -0.377 OA ATOM 33 C LIG 1 -6.827 0.225 -3.769 0.00 0.00 +0.179 C ATOM 34 C LIG 1 -5.931 0.589 -2.575 0.00 0.00 +0.136 C ENDBRANCH 3 29 BRANCH 5 35 ATOM 35 C LIG 1 -3.876 0.823 1.839 0.00 0.00 +0.049 A ATOM 36 C LIG 1 -3.321 0.290 3.019 0.00 0.00 +0.070 A ATOM 37 C LIG 1 -3.907 0.617 4.257 0.00 0.00 +0.056 A ATOM 38 C LIG 1 -5.029 1.425 4.298 0.00 0.00 +0.117 A ATOM 39 N LIG 1 -5.587 1.931 3.194 0.00 0.00 -0.240 NA ATOM 40 C LIG 1 -5.009 1.622 2.006 0.00 0.00 +0.125 A BRANCH 36 41 ATOM 41 C LIG 1 -2.124 -0.625 3.009 0.00 0.00 +0.418 C ATOM 42 F LIG 1 -0.940 0.031 2.859 0.00 0.00 -0.166 F ATOM 43 F LIG 1 -2.169 -1.582 2.041 0.00 0.00 -0.166 F ATOM 44 F LIG 1 -1.992 -1.323 4.178 0.00 0.00 -0.166 F ENDBRANCH 36 41 BRANCH 38 45 ATOM 45 N LIG 1 -5.608 1.778 5.510 0.00 0.00 -0.343 N ATOM 46 H LIG 1 -5.845 0.968 6.071 0.00 0.00 +0.144 HD ATOM 47 H LIG 1 -6.429 2.340 5.297 0.00 0.00 +0.144 HD ENDBRANCH 38 45 ENDBRANCH 5 35 TORSDOF 7