REMARK Name = BDB022904 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.545 -0.296 3.708 0.00 0.00 +0.028 C ATOM 2 C LIG 1 -0.983 -1.396 2.732 0.00 0.00 +0.078 C ATOM 3 N LIG 1 -1.583 -0.832 1.510 0.00 0.00 -0.292 N ATOM 4 C LIG 1 -2.946 -0.511 1.554 0.00 0.00 +0.220 C ATOM 5 O LIG 1 -3.605 -0.706 2.578 0.00 0.00 -0.275 OA ATOM 6 C LIG 1 -0.658 -0.186 0.565 0.00 0.00 +0.163 C ATOM 7 C LIG 1 0.733 -0.775 0.514 0.00 0.00 +0.067 A ATOM 8 C LIG 1 1.115 -1.773 1.388 0.00 0.00 -0.005 A ATOM 9 C LIG 1 2.403 -2.231 1.234 0.00 0.00 +0.120 A ATOM 10 N LIG 1 3.263 -1.740 0.323 0.00 0.00 -0.223 NA ATOM 11 C LIG 1 2.814 -0.765 -0.474 0.00 0.00 +0.216 A ATOM 12 N LIG 1 1.576 -0.258 -0.408 0.00 0.00 -0.218 NA ATOM 13 C LIG 1 0.165 -2.357 2.383 0.00 0.00 +0.060 C ENDROOT BRANCH 4 14 ATOM 14 C LIG 1 -3.584 0.090 0.284 0.00 0.00 +0.085 C ATOM 15 C LIG 1 -4.974 0.695 0.610 0.00 0.00 +0.045 C ATOM 16 C LIG 1 -6.130 -0.337 0.565 0.00 0.00 +0.093 C ATOM 17 N LIG 1 -5.686 -1.712 0.287 0.00 0.00 -0.305 NA ATOM 18 C LIG 1 -6.829 -2.622 0.241 0.00 0.00 +0.104 C ATOM 19 C LIG 1 -4.925 -1.757 -0.954 0.00 0.00 +0.085 C ATOM 20 C LIG 1 -3.622 -0.961 -0.844 0.00 0.00 +0.029 C BRANCH 15 21 ATOM 21 C LIG 1 -5.245 1.938 -0.239 0.00 0.00 -0.042 A ATOM 22 C LIG 1 -5.151 3.208 0.354 0.00 0.00 +0.004 A ATOM 23 C LIG 1 -5.370 4.367 -0.394 0.00 0.00 +0.000 A ATOM 24 C LIG 1 -5.683 4.274 -1.747 0.00 0.00 +0.000 A ATOM 25 C LIG 1 -5.775 3.023 -2.352 0.00 0.00 +0.000 A ATOM 26 C LIG 1 -5.556 1.864 -1.605 0.00 0.00 +0.004 A ENDBRANCH 15 21 ENDBRANCH 4 14 BRANCH 11 27 ATOM 27 N LIG 1 3.631 -0.198 -1.445 0.00 0.00 -0.311 N ATOM 28 H LIG 1 3.173 0.678 -1.674 0.00 0.00 +0.149 HD BRANCH 27 29 ATOM 29 C LIG 1 5.047 -0.094 -1.106 0.00 0.00 +0.073 C ATOM 30 C LIG 1 5.631 1.155 -1.803 0.00 0.00 +0.025 C ATOM 31 C LIG 1 7.115 1.027 -2.168 0.00 0.00 +0.033 C ATOM 32 C LIG 1 7.877 0.124 -1.198 0.00 0.00 +0.124 C ATOM 33 C LIG 1 7.291 -1.296 -1.216 0.00 0.00 +0.033 C ATOM 34 C LIG 1 5.799 -1.348 -1.568 0.00 0.00 +0.025 C BRANCH 32 35 ATOM 35 O LIG 1 7.749 0.629 0.133 0.00 0.00 -0.319 OA BRANCH 35 36 ATOM 36 C LIG 1 8.837 1.452 0.514 0.00 0.00 +0.483 C ATOM 37 F LIG 1 8.544 1.978 1.726 0.00 0.00 -0.178 F ATOM 38 F LIG 1 8.939 2.485 -0.354 0.00 0.00 -0.178 F ENDBRANCH 35 36 ENDBRANCH 32 35 ENDBRANCH 27 29 ENDBRANCH 11 27 TORSDOF 6