REMARK Name = BDB010497 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.571 -1.704 -0.044 0.00 0.00 +0.165 A ATOM 2 N LIG 1 0.502 -0.817 0.081 0.00 0.00 -0.318 N ATOM 3 C LIG 1 -0.660 -1.494 -0.257 0.00 0.00 +0.128 A ATOM 4 C LIG 1 -0.208 -2.738 -0.666 0.00 0.00 +0.184 A ATOM 5 N LIG 1 -0.994 -3.734 -1.098 0.00 0.00 -0.200 NA ATOM 6 C LIG 1 -2.290 -3.415 -1.065 0.00 0.00 +0.242 A ATOM 7 N LIG 1 -2.830 -2.242 -0.664 0.00 0.00 -0.205 NA ATOM 8 C LIG 1 -2.033 -1.235 -0.254 0.00 0.00 +0.149 A ATOM 9 N LIG 1 1.140 -2.846 -0.551 0.00 0.00 -0.206 NA ENDROOT BRANCH 1 13 ATOM 10 C LIG 1 5.152 -2.251 1.044 0.00 0.00 -0.006 A ATOM 11 C LIG 1 3.817 -2.512 0.711 0.00 0.00 +0.156 A ATOM 12 F LIG 1 3.363 -3.773 0.782 0.00 0.00 -0.203 F ATOM 13 C LIG 1 2.974 -1.463 0.338 0.00 0.00 +0.142 A ATOM 14 N LIG 1 3.401 -0.176 0.287 0.00 0.00 -0.249 NA ATOM 15 C LIG 1 4.694 0.060 0.600 0.00 0.00 +0.112 A ATOM 16 C LIG 1 5.593 -0.925 0.978 0.00 0.00 +0.026 A BRANCH 10 18 ATOM 17 C LIG 1 7.187 -3.593 0.422 0.00 0.00 +0.012 C ATOM 18 C LIG 1 6.074 -3.384 1.453 0.00 0.00 +0.016 C ATOM 19 C LIG 1 6.662 -3.161 2.849 0.00 0.00 +0.012 C ENDBRANCH 10 18 ENDBRANCH 1 13 BRANCH 6 20 ATOM 20 C LIG 1 -3.243 -4.486 -1.526 0.00 0.00 +0.375 C ATOM 21 O LIG 1 -2.960 -5.611 -1.907 0.00 0.00 -0.242 OA BRANCH 20 22 ATOM 22 O LIG 1 -4.542 -4.102 -1.496 0.00 0.00 -0.475 OA ATOM 23 H LIG 1 -5.022 -4.895 -1.812 0.00 0.00 +0.296 HD ENDBRANCH 20 22 ENDBRANCH 6 20 BRANCH 8 24 ATOM 24 N LIG 1 -2.609 -0.043 0.162 0.00 0.00 -0.324 N ATOM 25 H LIG 1 -2.030 0.773 0.038 0.00 0.00 +0.148 HD BRANCH 24 26 ATOM 26 C LIG 1 -4.024 0.196 -0.135 0.00 0.00 +0.072 C ATOM 27 C LIG 1 -4.175 0.653 -1.589 0.00 0.00 +0.028 C BRANCH 26 28 ATOM 28 C LIG 1 -4.540 1.308 0.799 0.00 0.00 +0.009 C ATOM 29 C LIG 1 -6.081 1.497 0.881 0.00 0.00 +0.005 C ATOM 30 C LIG 1 -6.074 0.595 2.130 0.00 0.00 +0.001 C ATOM 31 C LIG 1 -4.592 0.963 2.314 0.00 0.00 +0.005 C ENDBRANCH 26 28 ENDBRANCH 24 26 ENDBRANCH 8 24 BRANCH 2 32 ATOM 32 C LIG 1 0.572 0.537 0.602 0.00 0.00 +0.127 C BRANCH 32 33 ATOM 33 C LIG 1 0.918 1.641 -0.428 0.00 0.00 +0.009 C ATOM 34 C LIG 1 0.786 3.037 0.222 0.00 0.00 +0.005 C ATOM 35 C LIG 1 -0.535 3.715 -0.129 0.00 0.00 +0.003 C ATOM 36 C LIG 1 -0.699 3.923 -1.646 0.00 0.00 -0.014 C ATOM 37 C LIG 1 -0.297 5.340 -2.061 0.00 0.00 +0.007 C ATOM 38 C LIG 1 0.086 2.887 -2.470 0.00 0.00 +0.003 C ATOM 39 C LIG 1 0.140 1.542 -1.755 0.00 0.00 +0.005 C ENDBRANCH 32 33 ENDBRANCH 2 32 TORSDOF 9