REMARK Name = BDB058975 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.999 -0.864 -0.453 0.00 0.00 +0.165 A ATOM 2 N LIG 1 -4.644 0.313 -0.408 0.00 0.00 -0.212 NA ATOM 3 C LIG 1 -3.920 1.433 -0.237 0.00 0.00 +0.129 A ATOM 4 C LIG 1 -2.532 1.386 -0.155 0.00 0.00 +0.017 A ATOM 5 C LIG 1 -1.674 2.614 -0.017 0.00 0.00 +0.059 C ATOM 6 C LIG 1 -0.253 2.375 -0.518 0.00 0.00 +0.113 C ATOM 7 N LIG 1 0.320 1.179 0.088 0.00 0.00 -0.291 N ATOM 8 C LIG 1 -0.448 -0.055 -0.092 0.00 0.00 +0.163 C ATOM 9 C LIG 1 1.694 1.175 0.332 0.00 0.00 +0.250 C ATOM 10 O LIG 1 2.427 2.140 0.128 0.00 0.00 -0.270 OA ATOM 11 C LIG 1 -1.948 0.126 -0.192 0.00 0.00 +0.067 A ATOM 12 N LIG 1 -2.670 -1.004 -0.340 0.00 0.00 -0.230 NA ENDROOT BRANCH 9 13 ATOM 13 C LIG 1 2.331 -0.050 0.838 0.00 0.00 +0.072 A ATOM 14 C LIG 1 2.034 -0.528 2.110 0.00 0.00 +0.135 A ATOM 15 F LIG 1 1.129 0.088 2.883 0.00 0.00 -0.205 F ATOM 16 C LIG 1 2.662 -1.671 2.592 0.00 0.00 +0.039 A ATOM 17 C LIG 1 3.611 -2.328 1.803 0.00 0.00 +0.007 A ATOM 18 C LIG 1 3.953 -1.834 0.533 0.00 0.00 -0.041 A ATOM 19 C LIG 1 3.294 -0.692 0.050 0.00 0.00 +0.020 A BRANCH 18 20 ATOM 20 C LIG 1 4.973 -2.570 -0.310 0.00 0.00 +0.093 C BRANCH 20 21 ATOM 21 C LIG 1 5.923 -1.659 -1.077 0.00 0.00 +0.074 A ATOM 22 C LIG 1 7.029 -0.968 -0.366 0.00 0.00 +0.011 A ATOM 23 C LIG 1 7.858 -0.146 -1.127 0.00 0.00 +0.050 A ATOM 24 C LIG 1 8.922 0.542 -0.533 0.00 0.00 +0.014 A ATOM 25 C LIG 1 9.158 0.407 0.834 0.00 0.00 +0.001 A ATOM 26 C LIG 1 8.333 -0.413 1.602 0.00 0.00 +0.001 A ATOM 27 C LIG 1 7.603 -0.008 -2.571 0.00 0.00 +0.272 A ATOM 28 O LIG 1 8.312 0.695 -3.282 0.00 0.00 -0.266 OA ATOM 29 N LIG 1 6.535 -0.715 -3.066 0.00 0.00 -0.242 N ATOM 30 H LIG 1 6.344 -0.629 -4.059 0.00 0.00 +0.192 HD ATOM 31 C LIG 1 7.270 -1.101 1.007 0.00 0.00 +0.010 A ATOM 32 N LIG 1 5.707 -1.524 -2.353 0.00 0.00 -0.175 NA ENDBRANCH 20 21 ENDBRANCH 18 20 ENDBRANCH 9 13 BRANCH 1 36 ATOM 33 C LIG 1 -6.304 -4.333 -0.970 0.00 0.00 +0.213 A ATOM 34 N LIG 1 -4.983 -4.478 -0.851 0.00 0.00 -0.222 NA ATOM 35 C LIG 1 -4.264 -3.342 -0.691 0.00 0.00 +0.127 A ATOM 36 C LIG 1 -4.800 -2.070 -0.627 0.00 0.00 +0.055 A ATOM 37 C LIG 1 -6.177 -2.062 -0.744 0.00 0.00 +0.127 A ATOM 38 N LIG 1 -6.946 -3.165 -0.906 0.00 0.00 -0.222 NA BRANCH 33 39 ATOM 39 N LIG 1 -7.063 -5.473 -1.121 0.00 0.00 -0.327 N ATOM 40 H LIG 1 -8.000 -5.305 -0.784 0.00 0.00 +0.145 HD ATOM 41 H LIG 1 -6.565 -6.266 -0.742 0.00 0.00 +0.145 HD ENDBRANCH 33 39 ENDBRANCH 1 36 BRANCH 3 42 ATOM 42 N LIG 1 -4.596 2.659 -0.159 0.00 0.00 -0.310 N ATOM 43 C LIG 1 -5.930 2.673 -0.795 0.00 0.00 +0.134 C ATOM 44 C LIG 1 -6.621 4.010 -0.488 0.00 0.00 +0.178 C ATOM 45 O LIG 1 -6.854 4.225 0.914 0.00 0.00 -0.377 OA ATOM 46 C LIG 1 -5.996 3.442 1.756 0.00 0.00 +0.178 C ATOM 47 C LIG 1 -4.576 3.274 1.191 0.00 0.00 +0.134 C ENDBRANCH 3 42 TORSDOF 6