REMARK Name = BDB022772 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.371 -2.340 -0.477 0.00 0.00 +0.101 A ATOM 2 C LIG 1 0.939 -1.256 -1.215 0.00 0.00 +0.080 A ATOM 3 C LIG 1 -0.103 -0.815 -2.013 0.00 0.00 +0.122 A ATOM 4 N LIG 1 -1.167 -1.619 -1.754 0.00 0.00 -0.266 N ATOM 5 N LIG 1 -0.903 -2.567 -0.843 0.00 0.00 -0.173 NA ENDROOT BRANCH 2 6 ATOM 6 C LIG 1 2.250 -0.626 -1.202 0.00 0.00 +0.248 C ATOM 7 N LIG 1 3.312 -1.456 -0.914 0.00 0.00 -0.307 N ATOM 8 H LIG 1 3.150 -2.451 -0.951 0.00 0.00 +0.149 HD ATOM 9 O LIG 1 2.398 0.556 -1.495 0.00 0.00 -0.270 OA BRANCH 7 10 ATOM 10 C LIG 1 4.675 -1.000 -1.104 0.00 0.00 +0.144 C BRANCH 10 11 ATOM 11 C LIG 1 5.178 -0.151 0.036 0.00 0.00 +0.026 A ATOM 12 C LIG 1 5.612 1.158 -0.223 0.00 0.00 +0.171 A ATOM 13 F LIG 1 5.598 1.609 -1.488 0.00 0.00 -0.201 F ATOM 14 C LIG 1 6.082 2.004 0.791 0.00 0.00 +0.156 A ATOM 15 C LIG 1 6.129 1.524 2.099 0.00 0.00 +0.050 A ATOM 16 C LIG 1 5.723 0.215 2.379 0.00 0.00 +0.023 A ATOM 17 C LIG 1 5.256 -0.624 1.357 0.00 0.00 +0.059 A BRANCH 14 18 ATOM 18 O LIG 1 6.476 3.250 0.388 0.00 0.00 -0.492 OA ATOM 19 C LIG 1 6.836 4.181 1.401 0.00 0.00 +0.277 C ENDBRANCH 14 18 BRANCH 17 20 ATOM 20 C LIG 1 4.886 -1.970 1.686 0.00 0.00 +0.100 C ATOM 21 N LIG 1 4.592 -3.069 1.918 0.00 0.00 -0.191 NA ENDBRANCH 17 20 ENDBRANCH 10 11 ENDBRANCH 7 10 ENDBRANCH 2 6 BRANCH 1 22 ATOM 22 C LIG 1 0.963 -3.158 0.637 0.00 0.00 +0.217 C BRANCH 22 24 ATOM 23 C LIG 1 1.986 -4.978 -0.512 0.00 0.00 +0.194 C ATOM 24 O LIG 1 0.970 -4.570 0.387 0.00 0.00 -0.377 OA ENDBRANCH 22 24 ENDBRANCH 1 22 BRANCH 4 25 ATOM 25 C LIG 1 -2.488 -1.548 -2.363 0.00 0.00 +0.181 C BRANCH 25 26 ATOM 26 C LIG 1 -3.401 -0.653 -1.592 0.00 0.00 +0.010 A ATOM 27 C LIG 1 -3.866 0.542 -2.087 0.00 0.00 +0.121 A ATOM 28 N LIG 1 -4.698 1.360 -1.414 0.00 0.00 -0.222 NA ATOM 29 C LIG 1 -5.088 0.983 -0.185 0.00 0.00 +0.218 A ATOM 30 N LIG 1 -4.683 -0.167 0.380 0.00 0.00 -0.222 NA ATOM 31 C LIG 1 -3.850 -0.956 -0.327 0.00 0.00 +0.121 A BRANCH 29 32 ATOM 32 N LIG 1 -5.916 1.808 0.525 0.00 0.00 -0.300 N ATOM 33 C LIG 1 -6.564 1.339 1.734 0.00 0.00 +0.108 C ATOM 34 C LIG 1 -7.479 2.506 2.096 0.00 0.00 +0.020 C ATOM 35 C LIG 1 -7.912 3.027 0.733 0.00 0.00 +0.020 C ATOM 36 C LIG 1 -6.659 2.868 -0.132 0.00 0.00 +0.108 C ENDBRANCH 29 32 ENDBRANCH 25 26 ENDBRANCH 4 25 TORSDOF 10