REMARK Name = BDB041827 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.325 1.954 0.308 0.00 0.00 -0.254 N ATOM 2 C LIG 1 -2.136 0.829 0.518 0.00 0.00 +0.135 A ATOM 3 C LIG 1 -1.681 -0.368 1.029 0.00 0.00 +0.022 A ATOM 4 C LIG 1 -2.843 -1.044 1.434 0.00 0.00 +0.141 A ATOM 5 N LIG 1 -3.951 -0.372 1.120 0.00 0.00 -0.173 NA ATOM 6 C LIG 1 -0.232 -0.650 1.201 0.00 0.00 +0.084 C ATOM 7 C LIG 1 0.592 0.303 0.310 0.00 0.00 +0.172 C ATOM 8 N LIG 1 -3.511 0.673 0.360 0.00 0.00 -0.218 N ATOM 9 C LIG 1 0.066 1.759 0.450 0.00 0.00 +0.242 C ATOM 10 O LIG 1 0.853 2.697 0.618 0.00 0.00 -0.273 OA ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 -0.017 -2.141 0.959 0.00 0.00 -0.030 A ATOM 12 C LIG 1 -0.287 -2.826 -0.250 0.00 0.00 -0.021 A ATOM 13 C LIG 1 -0.028 -4.206 -0.342 0.00 0.00 +0.008 A ATOM 14 C LIG 1 0.499 -4.913 0.736 0.00 0.00 +0.001 A ATOM 15 C LIG 1 0.773 -4.252 1.925 0.00 0.00 +0.000 A ATOM 16 C LIG 1 0.519 -2.885 2.035 0.00 0.00 +0.005 A BRANCH 12 17 ATOM 17 C LIG 1 -0.859 -2.182 -1.440 0.00 0.00 +0.019 C ATOM 18 C LIG 1 -0.132 -1.962 -2.546 0.00 0.00 +0.089 C BRANCH 18 19 ATOM 19 C LIG 1 -0.682 -1.315 -3.683 0.00 0.00 +0.091 C ATOM 20 N LIG 1 -1.145 -0.771 -4.597 0.00 0.00 -0.191 NA ENDBRANCH 18 19 ENDBRANCH 12 17 ENDBRANCH 6 11 BRANCH 8 21 ATOM 21 C LIG 1 -4.406 1.298 -0.550 0.00 0.00 +0.067 A ATOM 22 C LIG 1 -5.787 1.231 -0.313 0.00 0.00 +0.028 A ATOM 23 C LIG 1 -6.681 1.809 -1.216 0.00 0.00 +0.002 A ATOM 24 C LIG 1 -6.205 2.436 -2.366 0.00 0.00 +0.000 A ATOM 25 C LIG 1 -4.835 2.478 -2.623 0.00 0.00 +0.002 A ATOM 26 C LIG 1 -3.934 1.905 -1.722 0.00 0.00 +0.028 A ENDBRANCH 8 21 BRANCH 7 27 ATOM 27 N LIG 1 2.016 0.293 0.656 0.00 0.00 -0.297 N ATOM 28 H LIG 1 2.368 1.041 1.253 0.00 0.00 +0.150 HD ATOM 29 C LIG 1 2.962 -0.376 -0.102 0.00 0.00 +0.282 C ATOM 30 O LIG 1 2.665 -1.126 -1.026 0.00 0.00 -0.267 OA BRANCH 29 31 ATOM 31 C LIG 1 4.395 -0.088 0.283 0.00 0.00 +0.216 A ATOM 32 N LIG 1 5.370 -0.703 -0.412 0.00 0.00 -0.219 NA ATOM 33 C LIG 1 6.647 -0.420 -0.051 0.00 0.00 +0.147 A ATOM 34 C LIG 1 6.933 0.471 0.973 0.00 0.00 +0.052 A ATOM 35 C LIG 1 5.860 1.042 1.619 0.00 0.00 +0.115 A ATOM 36 N LIG 1 4.581 0.782 1.302 0.00 0.00 -0.232 NA BRANCH 33 37 ATOM 37 C LIG 1 7.798 -1.062 -0.812 0.00 0.00 +0.434 C ATOM 38 F LIG 1 8.845 -1.383 0.007 0.00 0.00 -0.164 F ATOM 39 F LIG 1 8.321 -0.232 -1.759 0.00 0.00 -0.164 F ATOM 40 F LIG 1 7.471 -2.216 -1.455 0.00 0.00 -0.164 F ENDBRANCH 33 37 ENDBRANCH 29 31 ENDBRANCH 7 27 BRANCH 1 42 ATOM 41 C LIG 1 -1.952 3.770 1.881 0.00 0.00 +0.025 C ATOM 42 C LIG 1 -1.813 3.333 0.428 0.00 0.00 +0.112 C ENDBRANCH 1 42 TORSDOF 8