REMARK Name = BDB028885 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.204 -4.690 -0.868 0.00 0.00 +0.153 C ATOM 2 N LIG 1 2.675 -3.508 -0.222 0.00 0.00 -0.302 N ATOM 3 C LIG 1 3.297 -2.284 -0.499 0.00 0.00 +0.263 A ATOM 4 O LIG 1 4.252 -2.164 -1.260 0.00 0.00 -0.267 OA ATOM 5 C LIG 1 2.692 -1.170 0.202 0.00 0.00 +0.091 A ATOM 6 C LIG 1 2.966 0.224 0.272 0.00 0.00 +0.014 A ATOM 7 C LIG 1 2.034 0.763 1.145 0.00 0.00 +0.097 A ATOM 8 N LIG 1 1.221 -0.250 1.593 0.00 0.00 -0.322 N ATOM 9 C LIG 1 1.614 -1.429 1.022 0.00 0.00 +0.149 A ATOM 10 N LIG 1 1.013 -2.619 1.257 0.00 0.00 -0.219 NA ATOM 11 C LIG 1 1.582 -3.605 0.627 0.00 0.00 +0.204 A ENDROOT BRANCH 6 12 ATOM 12 C LIG 1 3.979 1.029 -0.388 0.00 0.00 -0.013 A ATOM 13 C LIG 1 4.759 1.932 0.350 0.00 0.00 +0.025 A ATOM 14 C LIG 1 5.746 2.722 -0.269 0.00 0.00 +0.080 A ATOM 15 C LIG 1 5.944 2.595 -1.650 0.00 0.00 +0.147 A ATOM 16 C LIG 1 5.161 1.694 -2.386 0.00 0.00 +0.084 A ATOM 17 CL LIG 1 5.393 1.537 -4.092 0.00 0.00 -0.080 Cl ATOM 18 C LIG 1 4.186 0.917 -1.764 0.00 0.00 +0.032 A BRANCH 14 19 ATOM 19 C LIG 1 6.515 3.647 0.616 0.00 0.00 +0.245 C ATOM 20 O LIG 1 6.286 3.727 1.818 0.00 0.00 -0.270 OA ATOM 21 N LIG 1 7.490 4.411 0.049 0.00 0.00 -0.325 N ATOM 22 H LIG 1 8.014 5.048 0.632 0.00 0.00 +0.145 HD ATOM 23 H LIG 1 7.682 4.362 -0.946 0.00 0.00 +0.145 HD ENDBRANCH 14 19 BRANCH 15 24 ATOM 24 O LIG 1 6.897 3.346 -2.300 0.00 0.00 -0.505 OA ATOM 25 H LIG 1 6.868 3.090 -3.244 0.00 0.00 +0.292 HD ENDBRANCH 15 24 ENDBRANCH 6 12 BRANCH 8 26 ATOM 26 C LIG 1 0.141 -0.105 2.550 0.00 0.00 +0.219 C BRANCH 26 27 ATOM 27 C LIG 1 -1.208 0.013 1.869 0.00 0.00 +0.237 C ATOM 28 N LIG 1 -1.673 -1.182 1.341 0.00 0.00 -0.283 N ATOM 29 H LIG 1 -1.009 -1.960 1.324 0.00 0.00 +0.155 HD ATOM 30 O LIG 1 -1.796 1.091 1.835 0.00 0.00 -0.274 OA BRANCH 28 31 ATOM 31 C LIG 1 -2.917 -1.420 0.699 0.00 0.00 +0.057 A ATOM 32 C LIG 1 -3.154 -2.666 0.117 0.00 0.00 +0.080 A ATOM 33 CL LIG 1 -1.993 -3.940 0.143 0.00 0.00 -0.080 Cl ATOM 34 C LIG 1 -4.373 -2.880 -0.500 0.00 0.00 +0.134 A ATOM 35 N LIG 1 -5.355 -1.954 -0.577 0.00 0.00 -0.239 NA ATOM 36 C LIG 1 -5.143 -0.743 -0.018 0.00 0.00 +0.123 A ATOM 37 C LIG 1 -3.938 -0.465 0.634 0.00 0.00 +0.068 A BRANCH 36 38 ATOM 38 N LIG 1 -6.160 0.183 -0.076 0.00 0.00 -0.312 N ATOM 39 C LIG 1 -5.910 1.628 -0.072 0.00 0.00 +0.143 C ATOM 40 C LIG 1 -7.059 2.217 -0.895 0.00 0.00 +0.185 C ATOM 41 F LIG 1 -7.483 3.395 -0.380 0.00 0.00 -0.244 F ATOM 42 C LIG 1 -8.154 1.172 -0.788 0.00 0.00 +0.057 C ATOM 43 C LIG 1 -7.367 -0.131 -0.834 0.00 0.00 +0.109 C ENDBRANCH 36 38 ENDBRANCH 28 31 ENDBRANCH 26 27 ENDBRANCH 8 26 TORSDOF 7