REMARK Name = BDB004689 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.014 -0.048 -0.260 0.00 0.00 -0.324 N ATOM 2 H LIG 1 -0.226 0.235 0.687 0.00 0.00 +0.148 HD ENDROOT BRANCH 1 6 ATOM 3 C LIG 1 4.733 0.170 0.826 0.00 0.00 +0.063 A ATOM 4 C LIG 1 3.662 0.514 -0.027 0.00 0.00 +0.088 A ATOM 5 C LIG 1 2.383 0.026 0.307 0.00 0.00 +0.041 A ATOM 6 C LIG 1 1.323 0.394 -0.549 0.00 0.00 +0.130 A ATOM 7 N LIG 1 1.516 1.135 -1.650 0.00 0.00 -0.220 NA ATOM 8 C LIG 1 2.762 1.540 -1.886 0.00 0.00 +0.223 A ATOM 9 C LIG 1 2.209 -0.798 1.447 0.00 0.00 +0.013 A ATOM 10 C LIG 1 3.277 -1.127 2.270 0.00 0.00 +0.002 A ATOM 11 N LIG 1 3.833 1.278 -1.129 0.00 0.00 -0.235 NA ATOM 12 C LIG 1 4.536 -0.639 1.962 0.00 0.00 +0.015 A BRANCH 3 16 ATOM 13 N LIG 1 6.408 1.403 -0.489 0.00 0.00 -0.325 N ATOM 14 H LIG 1 7.356 1.708 -0.653 0.00 0.00 +0.145 HD ATOM 15 H LIG 1 5.671 1.663 -1.138 0.00 0.00 +0.145 HD ATOM 16 C LIG 1 6.141 0.626 0.599 0.00 0.00 +0.244 C ATOM 17 O LIG 1 7.048 0.317 1.365 0.00 0.00 -0.270 OA ENDBRANCH 3 16 ENDBRANCH 1 6 BRANCH 1 18 ATOM 18 C LIG 1 -1.005 0.385 -1.208 0.00 0.00 +0.138 C BRANCH 18 19 ATOM 19 C LIG 1 -2.343 -0.167 -0.762 0.00 0.00 -0.029 A ATOM 20 C LIG 1 -3.338 0.681 -0.256 0.00 0.00 +0.017 A ATOM 21 C LIG 1 -4.572 0.169 0.177 0.00 0.00 +0.056 A ATOM 22 C LIG 1 -4.806 -1.213 0.084 0.00 0.00 +0.024 A ATOM 23 C LIG 1 -3.826 -2.081 -0.422 0.00 0.00 +0.056 A ATOM 24 C LIG 1 -2.595 -1.546 -0.833 0.00 0.00 +0.017 A BRANCH 21 25 ATOM 25 C LIG 1 -5.643 1.098 0.702 0.00 0.00 +0.417 C ATOM 26 F LIG 1 -5.133 2.180 1.353 0.00 0.00 -0.166 F ATOM 27 F LIG 1 -6.429 1.592 -0.292 0.00 0.00 -0.166 F ATOM 28 F LIG 1 -6.486 0.495 1.586 0.00 0.00 -0.166 F ENDBRANCH 21 25 BRANCH 23 29 ATOM 29 C LIG 1 -4.071 -3.571 -0.487 0.00 0.00 +0.417 C ATOM 30 F LIG 1 -3.652 -4.211 0.639 0.00 0.00 -0.166 F ATOM 31 F LIG 1 -5.388 -3.886 -0.630 0.00 0.00 -0.166 F ATOM 32 F LIG 1 -3.429 -4.174 -1.525 0.00 0.00 -0.166 F ENDBRANCH 23 29 ENDBRANCH 18 19 ENDBRANCH 1 18 TORSDOF 6