REMARK Name = BDB025688 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.402 -0.546 0.312 0.00 0.00 +0.054 A ATOM 2 C LIG 1 -0.699 0.641 -0.016 0.00 0.00 +0.056 A ATOM 3 C LIG 1 0.700 0.647 -0.092 0.00 0.00 +0.036 A ATOM 4 C LIG 1 1.452 -0.513 0.168 0.00 0.00 +0.022 A ATOM 5 C LIG 1 0.737 -1.672 0.504 0.00 0.00 +0.133 A ATOM 6 F LIG 1 1.391 -2.813 0.775 0.00 0.00 -0.205 F ATOM 7 C LIG 1 -0.657 -1.697 0.575 0.00 0.00 +0.064 A ENDROOT BRANCH 1 15 ATOM 8 C LIG 1 -3.620 -3.204 -1.241 0.00 0.00 +0.026 C ATOM 9 C LIG 1 -4.408 -1.887 -1.114 0.00 0.00 +0.071 C ATOM 10 N LIG 1 -5.455 -1.878 -0.061 0.00 0.00 -0.297 NA ATOM 11 C LIG 1 -6.209 -3.116 0.047 0.00 0.00 +0.105 C ATOM 12 C LIG 1 -5.035 -1.222 1.203 0.00 0.00 +0.071 C ATOM 13 C LIG 1 -5.738 -1.709 2.477 0.00 0.00 +0.026 C ATOM 14 C LIG 1 -3.496 -1.231 1.427 0.00 0.00 +0.123 C ATOM 15 N LIG 1 -2.810 -0.529 0.326 0.00 0.00 -0.325 N ATOM 16 C LIG 1 -3.430 -0.680 -1.016 0.00 0.00 +0.123 C ENDBRANCH 1 15 BRANCH 4 17 ATOM 17 C LIG 1 2.921 -0.502 0.096 0.00 0.00 +0.021 A ATOM 18 C LIG 1 3.703 0.537 0.559 0.00 0.00 +0.124 A ATOM 19 N LIG 1 5.054 0.573 0.505 0.00 0.00 -0.222 NA ATOM 20 C LIG 1 5.689 -0.476 -0.041 0.00 0.00 +0.218 A ATOM 21 N LIG 1 5.023 -1.536 -0.525 0.00 0.00 -0.222 NA ATOM 22 C LIG 1 3.673 -1.525 -0.445 0.00 0.00 +0.124 A BRANCH 20 23 ATOM 23 N LIG 1 7.082 -0.449 -0.139 0.00 0.00 -0.295 N ATOM 24 C LIG 1 7.729 0.444 0.834 0.00 0.00 +0.136 C ATOM 25 C LIG 1 9.246 0.474 0.593 0.00 0.00 +0.179 C ATOM 26 O LIG 1 9.812 -0.847 0.613 0.00 0.00 -0.377 OA ATOM 27 C LIG 1 9.215 -1.648 -0.419 0.00 0.00 +0.179 C ATOM 28 C LIG 1 7.697 -1.782 -0.227 0.00 0.00 +0.136 C ENDBRANCH 20 23 ENDBRANCH 4 17 BRANCH 2 29 ATOM 29 N LIG 1 -1.495 1.791 -0.208 0.00 0.00 -0.280 N ATOM 30 H LIG 1 -2.481 1.599 -0.065 0.00 0.00 +0.155 HD ATOM 31 C LIG 1 -1.103 3.058 -0.580 0.00 0.00 +0.248 C ATOM 32 O LIG 1 0.031 3.407 -0.887 0.00 0.00 -0.270 OA BRANCH 31 33 ATOM 33 C LIG 1 -2.202 4.066 -0.640 0.00 0.00 +0.037 A ATOM 34 C LIG 1 -2.104 5.101 -1.579 0.00 0.00 +0.013 A ATOM 35 C LIG 1 -3.111 6.064 -1.671 0.00 0.00 +0.001 A ATOM 36 C LIG 1 -4.214 6.002 -0.820 0.00 0.00 +0.000 A ATOM 37 C LIG 1 -4.309 4.984 0.130 0.00 0.00 +0.001 A ATOM 38 C LIG 1 -3.304 4.018 0.225 0.00 0.00 +0.013 A ENDBRANCH 31 33 ENDBRANCH 2 29 TORSDOF 5