REMARK Name = BDB021780 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.329 -0.508 -0.223 0.00 0.00 -0.278 N ATOM 2 C LIG 1 1.296 0.517 -0.124 0.00 0.00 +0.307 C ATOM 3 N LIG 1 2.580 0.039 0.053 0.00 0.00 -0.267 N ATOM 4 H LIG 1 2.592 -0.859 0.499 0.00 0.00 +0.156 HD ATOM 5 O LIG 1 0.998 1.706 -0.147 0.00 0.00 -0.252 OA ENDROOT BRANCH 1 9 ATOM 6 N LIG 1 -3.815 0.432 -0.723 0.00 0.00 -0.300 NA ATOM 7 C LIG 1 -3.477 -0.462 0.402 0.00 0.00 +0.086 C ATOM 8 C LIG 1 -2.065 -1.059 0.349 0.00 0.00 +0.038 C ATOM 9 C LIG 1 -1.083 -0.056 -0.257 0.00 0.00 +0.080 C ATOM 10 C LIG 1 -1.534 0.363 -1.666 0.00 0.00 +0.038 C ATOM 11 C LIG 1 -3.027 0.113 -1.915 0.00 0.00 +0.086 C BRANCH 6 12 ATOM 12 C LIG 1 -5.280 0.508 -0.950 0.00 0.00 +0.054 C ATOM 13 C LIG 1 -5.664 1.415 -2.133 0.00 0.00 +0.024 C BRANCH 12 14 ATOM 14 C LIG 1 -6.057 0.976 0.312 0.00 0.00 +0.018 C BRANCH 14 16 ATOM 15 C LIG 1 -6.439 2.727 2.084 0.00 0.00 +0.004 C ATOM 16 C LIG 1 -5.664 2.366 0.826 0.00 0.00 -0.002 C ENDBRANCH 14 16 ENDBRANCH 12 14 ENDBRANCH 6 12 ENDBRANCH 1 9 BRANCH 3 17 ATOM 17 C LIG 1 3.790 0.770 0.034 0.00 0.00 +0.058 A ATOM 18 C LIG 1 4.969 0.160 0.514 0.00 0.00 +0.063 A ATOM 19 C LIG 1 6.177 0.880 0.501 0.00 0.00 +0.039 A ATOM 20 C LIG 1 6.240 2.190 0.007 0.00 0.00 +0.057 A ATOM 21 C LIG 1 5.071 2.772 -0.493 0.00 0.00 +0.014 A ATOM 22 C LIG 1 3.862 2.069 -0.480 0.00 0.00 +0.026 A BRANCH 18 23 ATOM 23 N LIG 1 4.929 -1.234 1.040 0.00 0.00 -0.319 NA ATOM 24 H LIG 1 4.340 -1.245 1.895 0.00 0.00 +0.168 HD ATOM 25 H LIG 1 4.426 -1.830 0.357 0.00 0.00 +0.168 HD ATOM 26 O LIG 1 6.175 -1.730 1.281 0.00 0.00 -0.111 OA ENDBRANCH 18 23 BRANCH 20 27 ATOM 27 C LIG 1 7.554 2.931 -0.018 0.00 0.00 +0.417 C ATOM 28 F LIG 1 8.350 2.543 -1.052 0.00 0.00 -0.166 F ATOM 29 F LIG 1 7.406 4.280 -0.151 0.00 0.00 -0.166 F ATOM 30 F LIG 1 8.290 2.752 1.114 0.00 0.00 -0.166 F ENDBRANCH 20 27 ENDBRANCH 3 17 BRANCH 1 31 ATOM 31 C LIG 1 0.657 -1.768 -0.914 0.00 0.00 +0.144 C BRANCH 31 32 ATOM 32 C LIG 1 1.449 -2.753 -0.080 0.00 0.00 -0.030 A ATOM 33 C LIG 1 1.182 -2.946 1.284 0.00 0.00 +0.005 A ATOM 34 C LIG 1 1.962 -3.821 2.042 0.00 0.00 +0.000 A ATOM 35 C LIG 1 3.004 -4.525 1.442 0.00 0.00 +0.000 A ATOM 36 C LIG 1 3.259 -4.368 0.082 0.00 0.00 +0.000 A ATOM 37 C LIG 1 2.482 -3.493 -0.677 0.00 0.00 +0.005 A ENDBRANCH 31 32 ENDBRANCH 1 31 TORSDOF 9