REMARK Name = BDB027445 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.069 0.510 0.680 0.00 0.00 -0.003 A ATOM 2 C LIG 1 -0.073 0.194 -0.260 0.00 0.00 +0.053 A ATOM 3 C LIG 1 0.419 1.265 -1.007 0.00 0.00 +0.134 A ATOM 4 N LIG 1 0.038 2.561 -0.874 0.00 0.00 -0.253 NA ATOM 5 C LIG 1 -0.908 2.850 0.045 0.00 0.00 +0.071 A ATOM 6 C LIG 1 -1.474 1.851 0.834 0.00 0.00 +0.035 A ENDROOT BRANCH 5 7 ATOM 7 C LIG 1 -1.280 4.276 0.155 0.00 0.00 +0.001 A ATOM 8 C LIG 1 -0.324 5.284 -0.090 0.00 0.00 +0.013 A ATOM 9 C LIG 1 -0.649 6.640 0.013 0.00 0.00 +0.039 A ATOM 10 C LIG 1 -1.941 7.006 0.357 0.00 0.00 +0.123 A ATOM 11 F LIG 1 -2.257 8.304 0.457 0.00 0.00 -0.205 F ATOM 12 C LIG 1 -2.913 6.045 0.596 0.00 0.00 +0.039 A ATOM 13 C LIG 1 -2.585 4.689 0.493 0.00 0.00 +0.013 A ENDBRANCH 5 7 BRANCH 2 14 ATOM 14 N LIG 1 0.356 -1.119 -0.413 0.00 0.00 -0.326 N ATOM 15 C LIG 1 1.405 -1.600 0.506 0.00 0.00 +0.133 C ATOM 16 C LIG 1 2.849 -1.587 -0.099 0.00 0.00 +0.075 C ATOM 17 C LIG 1 2.789 -2.295 -1.484 0.00 0.00 +0.031 C ATOM 18 C LIG 1 1.711 -1.723 -2.409 0.00 0.00 +0.021 C ATOM 19 C LIG 1 0.335 -1.717 -1.752 0.00 0.00 +0.105 C BRANCH 16 20 ATOM 20 C LIG 1 3.430 -0.161 -0.179 0.00 0.00 +0.063 A ATOM 21 N LIG 1 3.956 0.254 -1.362 0.00 0.00 -0.258 NA ATOM 22 C LIG 1 4.477 1.500 -1.427 0.00 0.00 +0.111 A ATOM 23 C LIG 1 4.526 2.370 -0.355 0.00 0.00 +0.020 A ATOM 24 C LIG 1 4.021 1.934 0.861 0.00 0.00 +0.003 A ATOM 25 C LIG 1 3.476 0.655 0.956 0.00 0.00 +0.025 A ENDBRANCH 16 20 BRANCH 16 26 ATOM 26 N LIG 1 3.750 -2.405 0.767 0.00 0.00 -0.319 NA ATOM 27 H LIG 1 4.690 -2.340 0.368 0.00 0.00 +0.119 HD ATOM 28 H LIG 1 3.492 -3.388 0.688 0.00 0.00 +0.119 HD ENDBRANCH 16 26 ENDBRANCH 2 14 BRANCH 1 29 ATOM 29 C LIG 1 -1.750 -0.556 1.508 0.00 0.00 +0.160 C BRANCH 29 34 ATOM 30 C LIG 1 -3.563 -4.706 -0.358 0.00 0.00 +0.144 A ATOM 31 C LIG 1 -3.376 -3.318 -0.162 0.00 0.00 +0.128 A ATOM 32 N LIG 1 -3.992 -2.245 -0.778 0.00 0.00 -0.232 NA ATOM 33 C LIG 1 -3.449 -1.180 -0.236 0.00 0.00 +0.200 A ATOM 34 N LIG 1 -2.511 -1.506 0.707 0.00 0.00 -0.325 N ATOM 35 C LIG 1 -2.463 -2.879 0.797 0.00 0.00 +0.074 A ATOM 36 C LIG 1 -1.738 -3.770 1.585 0.00 0.00 +0.048 A ATOM 37 C LIG 1 -2.001 -5.110 1.335 0.00 0.00 +0.115 A ATOM 38 N LIG 1 -2.874 -5.582 0.414 0.00 0.00 -0.238 NA BRANCH 30 39 ATOM 39 N LIG 1 -4.451 -5.223 -1.293 0.00 0.00 -0.341 N ATOM 40 H LIG 1 -4.752 -6.153 -1.034 0.00 0.00 +0.144 HD ATOM 41 H LIG 1 -5.163 -4.552 -1.559 0.00 0.00 +0.144 HD ENDBRANCH 30 39 ENDBRANCH 29 34 ENDBRANCH 1 29 TORSDOF 7