REMARK Name = BDB042035 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 5.581 -0.774 0.227 0.00 0.00 -0.282 N ATOM 2 C LIG 1 5.309 0.444 0.837 0.00 0.00 +0.251 C ATOM 3 O LIG 1 6.103 1.230 1.314 0.00 0.00 -0.270 OA ATOM 4 C LIG 1 3.858 0.630 0.779 0.00 0.00 +0.077 A ATOM 5 C LIG 1 3.313 -0.430 0.057 0.00 0.00 -0.015 A ATOM 6 C LIG 1 1.946 -0.504 -0.161 0.00 0.00 +0.010 A ATOM 7 C LIG 1 1.115 0.508 0.359 0.00 0.00 -0.041 A ATOM 8 C LIG 1 1.695 1.571 1.093 0.00 0.00 +0.043 A ATOM 9 C LIG 1 3.073 1.632 1.300 0.00 0.00 +0.136 A ATOM 10 F LIG 1 3.593 2.647 1.999 0.00 0.00 -0.205 F ATOM 11 C LIG 1 4.398 -1.346 -0.399 0.00 0.00 +0.144 C ENDROOT BRANCH 1 18 ATOM 12 O LIG 1 10.963 -0.954 -0.943 0.00 0.00 -0.275 OA ATOM 13 C LIG 1 9.772 -0.977 -0.646 0.00 0.00 +0.219 C ATOM 14 N LIG 1 8.832 -0.384 -1.450 0.00 0.00 -0.255 N ATOM 15 H LIG 1 9.186 0.091 -2.269 0.00 0.00 +0.158 HD ATOM 16 C LIG 1 7.462 -0.462 -1.347 0.00 0.00 +0.240 C ATOM 17 O LIG 1 6.745 -0.028 -2.248 0.00 0.00 -0.273 OA ATOM 18 C LIG 1 6.921 -1.230 -0.131 0.00 0.00 +0.163 C ATOM 19 C LIG 1 7.920 -1.181 1.025 0.00 0.00 +0.041 C ATOM 20 C LIG 1 9.258 -1.732 0.557 0.00 0.00 +0.098 C ENDBRANCH 1 18 BRANCH 7 21 ATOM 21 C LIG 1 -0.386 0.435 0.131 0.00 0.00 +0.022 C ATOM 22 C LIG 1 -1.154 0.131 1.430 0.00 0.00 +0.023 C ATOM 23 C LIG 1 -2.570 0.723 1.433 0.00 0.00 +0.086 C ATOM 24 N LIG 1 -3.164 0.619 0.092 0.00 0.00 -0.292 NA ATOM 25 C LIG 1 -2.449 1.516 -0.845 0.00 0.00 +0.086 C ATOM 26 C LIG 1 -0.954 1.692 -0.534 0.00 0.00 +0.023 C BRANCH 24 27 ATOM 27 C LIG 1 -4.634 0.896 0.103 0.00 0.00 +0.117 C BRANCH 27 28 ATOM 28 C LIG 1 -5.265 0.924 -1.297 0.00 0.00 -0.026 A ATOM 29 C LIG 1 -5.088 -0.130 -2.209 0.00 0.00 +0.005 A ATOM 30 C LIG 1 -5.680 -0.090 -3.473 0.00 0.00 +0.000 A ATOM 31 C LIG 1 -6.462 1.002 -3.842 0.00 0.00 +0.000 A ATOM 32 C LIG 1 -6.653 2.054 -2.949 0.00 0.00 +0.000 A ATOM 33 C LIG 1 -6.062 2.016 -1.685 0.00 0.00 +0.005 A ENDBRANCH 27 28 BRANCH 27 34 ATOM 34 C LIG 1 -5.432 -0.062 0.999 0.00 0.00 -0.026 A ATOM 35 C LIG 1 -5.175 -1.445 1.022 0.00 0.00 +0.005 A ATOM 36 C LIG 1 -5.926 -2.298 1.831 0.00 0.00 +0.000 A ATOM 37 C LIG 1 -6.950 -1.786 2.625 0.00 0.00 +0.000 A ATOM 38 C LIG 1 -7.225 -0.420 2.608 0.00 0.00 +0.000 A ATOM 39 C LIG 1 -6.475 0.436 1.800 0.00 0.00 +0.005 A ENDBRANCH 27 34 ENDBRANCH 24 27 ENDBRANCH 7 21 TORSDOF 5