REMARK Name = BDB011228 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.496 0.768 0.191 0.00 0.00 +0.054 A ATOM 2 N LIG 1 1.582 -0.294 0.105 0.00 0.00 -0.339 N ATOM 3 C LIG 1 0.407 0.145 0.642 0.00 0.00 +0.057 A ATOM 4 C LIG 1 -0.955 -0.390 0.916 0.00 0.00 +0.159 C ATOM 5 N LIG 1 -1.528 0.771 1.662 0.00 0.00 -0.254 N ATOM 6 C LIG 1 -0.646 1.872 1.733 0.00 0.00 +0.253 C ATOM 7 O LIG 1 -0.821 2.979 2.216 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 0.570 1.416 1.117 0.00 0.00 +0.061 A ATOM 9 C LIG 1 1.867 1.831 0.839 0.00 0.00 +0.041 A ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -2.886 0.835 2.070 0.00 0.00 +0.042 A ATOM 11 C LIG 1 -3.522 -0.202 2.785 0.00 0.00 -0.029 A ATOM 12 C LIG 1 -2.795 -1.381 3.372 0.00 0.00 +0.045 C ATOM 13 C LIG 1 -4.904 -0.111 3.046 0.00 0.00 +0.006 A ATOM 14 C LIG 1 -5.635 1.011 2.662 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -4.990 2.060 2.022 0.00 0.00 +0.043 A ATOM 16 CL LIG 1 -5.883 3.457 1.560 0.00 0.00 -0.083 Cl ATOM 17 C LIG 1 -3.629 1.980 1.734 0.00 0.00 +0.043 A ENDBRANCH 5 10 BRANCH 4 18 ATOM 18 C LIG 1 -1.770 -0.803 -0.309 0.00 0.00 -0.018 A ATOM 19 C LIG 1 -2.023 0.006 -1.445 0.00 0.00 -0.044 A ATOM 20 C LIG 1 -1.475 1.397 -1.623 0.00 0.00 +0.044 C ATOM 21 C LIG 1 -2.808 -0.508 -2.500 0.00 0.00 +0.023 A ATOM 22 C LIG 1 -3.344 -1.791 -2.441 0.00 0.00 +0.041 A ATOM 23 CL LIG 1 -4.296 -2.386 -3.744 0.00 0.00 -0.084 Cl ATOM 24 C LIG 1 -3.105 -2.594 -1.338 0.00 0.00 +0.020 A ATOM 25 C LIG 1 -2.326 -2.105 -0.288 0.00 0.00 +0.007 A ENDBRANCH 4 18 BRANCH 1 27 ATOM 26 C LIG 1 4.206 0.723 -1.654 0.00 0.00 +0.129 A ATOM 27 C LIG 1 3.881 0.725 -0.288 0.00 0.00 +0.040 A ATOM 28 C LIG 1 4.924 0.704 0.649 0.00 0.00 +0.013 A ATOM 29 C LIG 1 6.256 0.650 0.231 0.00 0.00 +0.001 A ATOM 30 C LIG 1 6.561 0.614 -1.129 0.00 0.00 +0.004 A ATOM 31 C LIG 1 5.536 0.644 -2.073 0.00 0.00 +0.046 A BRANCH 26 33 ATOM 32 C LIG 1 2.917 2.070 -2.990 0.00 0.00 +0.277 C ATOM 33 O LIG 1 3.230 0.727 -2.619 0.00 0.00 -0.494 OA ENDBRANCH 26 33 ENDBRANCH 1 27 BRANCH 2 34 ATOM 34 C LIG 1 1.902 -1.633 -0.394 0.00 0.00 +0.081 C ATOM 35 C LIG 1 1.265 -1.935 -1.749 0.00 0.00 +0.030 C ATOM 36 C LIG 1 1.604 -2.734 0.626 0.00 0.00 +0.030 C ENDBRANCH 2 34 TORSDOF 5