REMARK Name = BDB032801 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.088 0.608 1.635 0.00 0.00 -0.007 A ATOM 2 C LIG 1 -0.897 0.755 0.497 0.00 0.00 +0.020 A ATOM 3 C LIG 1 -2.206 0.317 0.572 0.00 0.00 +0.042 A ATOM 4 C LIG 1 -3.249 0.347 -0.459 0.00 0.00 +0.248 C ATOM 5 N LIG 1 -4.369 -0.266 0.086 0.00 0.00 -0.282 N ATOM 6 C LIG 1 -4.183 -0.595 1.494 0.00 0.00 +0.144 C ATOM 7 O LIG 1 -3.123 0.824 -1.570 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 -2.749 -0.248 1.723 0.00 0.00 -0.018 A ATOM 9 C LIG 1 -1.973 -0.395 2.857 0.00 0.00 +0.006 A ATOM 10 C LIG 1 -0.640 0.035 2.808 0.00 0.00 +0.007 A ENDROOT BRANCH 5 11 ATOM 11 C LIG 1 -5.675 -0.197 -0.558 0.00 0.00 +0.163 C ATOM 12 C LIG 1 -6.530 0.964 -0.023 0.00 0.00 +0.240 C ATOM 13 O LIG 1 -6.107 1.866 0.697 0.00 0.00 -0.273 OA ATOM 14 N LIG 1 -7.854 0.937 -0.397 0.00 0.00 -0.255 N ATOM 15 H LIG 1 -8.413 1.695 -0.026 0.00 0.00 +0.158 HD ATOM 16 C LIG 1 -8.567 -0.185 -0.734 0.00 0.00 +0.219 C ATOM 17 O LIG 1 -9.793 -0.197 -0.678 0.00 0.00 -0.275 OA ATOM 18 C LIG 1 -7.767 -1.382 -1.192 0.00 0.00 +0.098 C ATOM 19 C LIG 1 -6.462 -1.497 -0.420 0.00 0.00 +0.041 C ENDBRANCH 5 11 BRANCH 1 21 ATOM 20 C LIG 1 1.433 2.599 1.730 0.00 0.00 +0.057 C ATOM 21 C LIG 1 1.359 1.076 1.633 0.00 0.00 +0.205 C BRANCH 21 22 ATOM 22 O LIG 1 1.965 0.633 0.405 0.00 0.00 -0.442 OA BRANCH 22 23 ATOM 23 C LIG 1 3.315 0.487 0.428 0.00 0.00 +0.405 C ATOM 24 N LIG 1 3.708 0.063 -0.809 0.00 0.00 -0.251 N ATOM 25 H LIG 1 2.940 -0.052 -1.456 0.00 0.00 +0.158 HD ATOM 26 O LIG 1 4.011 0.710 1.405 0.00 0.00 -0.226 OA BRANCH 24 27 ATOM 27 C LIG 1 5.006 -0.222 -1.266 0.00 0.00 +0.040 A ATOM 28 C LIG 1 6.154 -0.107 -0.478 0.00 0.00 +0.069 A ATOM 29 C LIG 1 7.422 -0.407 -0.998 0.00 0.00 +0.132 A ATOM 30 C LIG 1 7.536 -0.827 -2.323 0.00 0.00 +0.046 A ATOM 31 C LIG 1 6.394 -0.945 -3.118 0.00 0.00 +0.005 A ATOM 32 C LIG 1 5.137 -0.644 -2.593 0.00 0.00 +0.023 A BRANCH 29 33 ATOM 33 O LIG 1 8.447 -0.247 -0.109 0.00 0.00 -0.406 OA BRANCH 33 34 ATOM 34 C LIG 1 9.762 -0.531 -0.554 0.00 0.00 +0.575 C ATOM 35 F LIG 1 9.881 -1.821 -0.934 0.00 0.00 -0.133 F ATOM 36 F LIG 1 10.115 0.275 -1.579 0.00 0.00 -0.133 F ATOM 37 F LIG 1 10.622 -0.313 0.466 0.00 0.00 -0.133 F ENDBRANCH 33 34 ENDBRANCH 29 33 ENDBRANCH 24 27 ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 1 21 TORSDOF 7