REMARK Name = BDB004588 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.060 -0.797 -2.216 0.00 0.00 -0.029 A ATOM 2 C LIG 1 -1.082 -0.675 -1.258 0.00 0.00 +0.028 A ATOM 3 C LIG 1 -2.047 -1.674 -1.108 0.00 0.00 +0.035 A ATOM 4 C LIG 1 -1.986 -2.805 -1.931 0.00 0.00 +0.023 A ATOM 5 C LIG 1 -0.968 -2.944 -2.876 0.00 0.00 +0.002 A ATOM 6 C LIG 1 -0.005 -1.947 -3.014 0.00 0.00 +0.005 A ENDROOT BRANCH 3 7 ATOM 7 N LIG 1 -3.111 -1.605 -0.184 0.00 0.00 -0.269 N ATOM 8 H LIG 1 -3.736 -2.397 -0.173 0.00 0.00 +0.156 HD ATOM 9 C LIG 1 -3.280 -0.686 0.843 0.00 0.00 +0.308 C ATOM 10 N LIG 1 -4.529 -0.857 1.426 0.00 0.00 -0.269 N ATOM 11 H LIG 1 -5.187 -1.379 0.860 0.00 0.00 +0.156 HD ATOM 12 O LIG 1 -2.457 0.154 1.178 0.00 0.00 -0.252 OA BRANCH 10 13 ATOM 13 C LIG 1 -5.045 -0.221 2.582 0.00 0.00 +0.046 A ATOM 14 C LIG 1 -6.420 -0.323 2.884 0.00 0.00 +0.076 A ATOM 15 C LIG 1 -6.923 0.307 4.044 0.00 0.00 +0.014 A ATOM 16 C LIG 1 -6.083 1.012 4.901 0.00 0.00 +0.001 A ATOM 17 C LIG 1 -4.728 1.098 4.611 0.00 0.00 +0.002 A ATOM 18 C LIG 1 -4.215 0.484 3.464 0.00 0.00 +0.024 A BRANCH 14 19 ATOM 19 C LIG 1 -7.412 -1.039 2.005 0.00 0.00 +0.419 C ATOM 20 F LIG 1 -6.837 -1.861 1.075 0.00 0.00 -0.166 F ATOM 21 F LIG 1 -8.269 -1.832 2.707 0.00 0.00 -0.166 F ATOM 22 F LIG 1 -8.196 -0.180 1.294 0.00 0.00 -0.166 F ENDBRANCH 14 19 ENDBRANCH 10 13 ENDBRANCH 3 7 BRANCH 1 23 ATOM 23 C LIG 1 0.991 0.281 -2.358 0.00 0.00 +0.138 C BRANCH 23 24 ATOM 24 N LIG 1 2.185 -0.137 -1.634 0.00 0.00 -0.324 N ATOM 25 H LIG 1 1.957 -0.343 -0.664 0.00 0.00 +0.148 HD BRANCH 24 29 ATOM 26 C LIG 1 6.683 1.156 -0.376 0.00 0.00 +0.063 A ATOM 27 C LIG 1 5.480 1.438 -1.057 0.00 0.00 +0.088 A ATOM 28 C LIG 1 4.454 0.476 -0.990 0.00 0.00 +0.041 A ATOM 29 C LIG 1 3.256 0.781 -1.671 0.00 0.00 +0.130 A ATOM 30 N LIG 1 3.108 1.905 -2.388 0.00 0.00 -0.220 NA ATOM 31 C LIG 1 4.138 2.749 -2.397 0.00 0.00 +0.223 A ATOM 32 C LIG 1 4.655 -0.733 -0.275 0.00 0.00 +0.013 A ATOM 33 C LIG 1 5.849 -0.993 0.383 0.00 0.00 +0.002 A ATOM 34 N LIG 1 5.303 2.579 -1.762 0.00 0.00 -0.235 NA ATOM 35 C LIG 1 6.860 -0.048 0.334 0.00 0.00 +0.015 A BRANCH 26 39 ATOM 36 N LIG 1 7.684 3.349 -0.859 0.00 0.00 -0.325 N ATOM 37 H LIG 1 6.837 3.587 -1.368 0.00 0.00 +0.145 HD ATOM 38 H LIG 1 8.497 3.942 -0.946 0.00 0.00 +0.145 HD ATOM 39 C LIG 1 7.851 2.091 -0.359 0.00 0.00 +0.244 C ATOM 40 O LIG 1 8.940 1.752 0.093 0.00 0.00 -0.270 OA ENDBRANCH 26 39 ENDBRANCH 24 29 ENDBRANCH 23 24 ENDBRANCH 1 23 TORSDOF 7