REMARK Name = BDB028043 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.875 -1.396 -0.531 0.00 0.00 -0.263 N ATOM 2 C LIG 1 -0.308 -1.988 -0.987 0.00 0.00 +0.251 C ATOM 3 O LIG 1 -0.550 -3.122 -1.356 0.00 0.00 -0.270 OA ATOM 4 C LIG 1 -1.344 -0.948 -0.962 0.00 0.00 +0.043 A ATOM 5 C LIG 1 -2.677 -1.052 -1.315 0.00 0.00 +0.018 A ATOM 6 C LIG 1 -3.478 0.090 -1.194 0.00 0.00 -0.032 A ATOM 7 C LIG 1 -2.904 1.298 -0.726 0.00 0.00 +0.017 A ATOM 8 C LIG 1 -1.545 1.387 -0.371 0.00 0.00 +0.061 A ATOM 9 C LIG 1 -0.777 0.233 -0.500 0.00 0.00 -0.006 A ATOM 10 C LIG 1 0.671 0.010 -0.205 0.00 0.00 +0.150 C ENDROOT BRANCH 1 13 ATOM 11 C LIG 1 4.539 -1.895 0.250 0.00 0.00 -0.035 A ATOM 12 C LIG 1 3.255 -1.318 0.088 0.00 0.00 +0.028 A ATOM 13 C LIG 1 2.140 -2.032 -0.390 0.00 0.00 +0.037 A ATOM 14 C LIG 1 2.330 -3.376 -0.718 0.00 0.00 +0.023 A ATOM 15 C LIG 1 3.581 -3.979 -0.583 0.00 0.00 +0.002 A ATOM 16 C LIG 1 4.667 -3.246 -0.110 0.00 0.00 +0.004 A BRANCH 11 17 ATOM 17 C LIG 1 5.778 -1.022 0.791 0.00 0.00 +0.049 C ATOM 18 C LIG 1 6.824 -1.751 1.688 0.00 0.00 +0.174 C ATOM 19 O LIG 1 6.838 -0.641 2.622 0.00 0.00 -0.378 OA ATOM 20 C LIG 1 5.536 -0.226 2.118 0.00 0.00 +0.174 C BRANCH 17 21 ATOM 21 C LIG 1 6.443 -0.293 -0.398 0.00 0.00 +0.092 C BRANCH 21 24 ATOM 22 C LIG 1 9.268 0.729 0.558 0.00 0.00 +0.151 C ATOM 23 N LIG 1 8.103 1.524 0.284 0.00 0.00 -0.320 N ATOM 24 C LIG 1 6.867 1.110 -0.140 0.00 0.00 +0.134 A ATOM 25 N LIG 1 6.095 2.171 -0.275 0.00 0.00 -0.135 NA ATOM 26 N LIG 1 6.823 3.281 0.072 0.00 0.00 -0.138 NA ATOM 27 C LIG 1 8.025 2.877 0.408 0.00 0.00 +0.224 A ENDBRANCH 21 24 ENDBRANCH 17 21 ENDBRANCH 11 17 ENDBRANCH 1 13 BRANCH 8 28 ATOM 28 C LIG 1 -0.941 2.668 0.137 0.00 0.00 +0.418 C ATOM 29 F LIG 1 -0.449 2.538 1.400 0.00 0.00 -0.166 F ATOM 30 F LIG 1 0.108 3.078 -0.628 0.00 0.00 -0.166 F ATOM 31 F LIG 1 -1.811 3.713 0.175 0.00 0.00 -0.166 F ENDBRANCH 8 28 BRANCH 6 32 ATOM 32 C LIG 1 -4.948 0.041 -1.563 0.00 0.00 +0.119 C BRANCH 32 33 ATOM 33 N LIG 1 -5.831 0.387 -0.441 0.00 0.00 -0.298 NA ATOM 34 C LIG 1 -7.206 0.592 -0.898 0.00 0.00 +0.091 C ATOM 35 C LIG 1 -8.005 1.228 0.230 0.00 0.00 -0.016 C ATOM 36 C LIG 1 -9.462 1.551 -0.043 0.00 0.00 +0.009 C ATOM 37 C LIG 1 -8.467 2.665 0.075 0.00 0.00 +0.009 C ATOM 38 C LIG 1 -7.618 0.778 1.626 0.00 0.00 +0.009 C ATOM 39 C LIG 1 -6.986 -0.605 1.566 0.00 0.00 +0.016 C ATOM 40 C LIG 1 -5.761 -0.610 0.642 0.00 0.00 +0.085 C ENDBRANCH 32 33 ENDBRANCH 6 32 TORSDOF 7