REMARK Name = BDB026568 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.002 0.058 1.900 0.00 0.00 +0.076 C ENDROOT BRANCH 1 4 ATOM 2 C LIG 1 -3.053 0.316 -0.240 0.00 0.00 +0.126 A ATOM 3 N LIG 1 -1.863 0.608 0.353 0.00 0.00 -0.234 NA ATOM 4 C LIG 1 -1.319 -0.275 1.235 0.00 0.00 +0.081 A ATOM 5 C LIG 1 -1.947 -1.470 1.559 0.00 0.00 +0.169 A ATOM 6 F LIG 1 -1.379 -2.316 2.427 0.00 0.00 -0.202 F ATOM 7 C LIG 1 -3.147 -1.764 0.946 0.00 0.00 +0.128 A ATOM 8 C LIG 1 -3.713 -0.871 0.035 0.00 0.00 +0.073 A BRANCH 7 9 ATOM 9 S LIG 1 -3.971 -3.270 1.333 0.00 0.00 -0.003 S ATOM 10 O LIG 1 -5.049 -3.418 0.373 0.00 0.00 -0.170 OA ATOM 11 O LIG 1 -4.248 -3.244 2.755 0.00 0.00 -0.170 OA ATOM 12 C LIG 1 -2.798 -4.556 0.993 0.00 0.00 +0.200 C ENDBRANCH 7 9 BRANCH 2 13 ATOM 13 N LIG 1 -3.515 1.272 -1.136 0.00 0.00 -0.283 N ATOM 14 H LIG 1 -2.803 1.971 -1.312 0.00 0.00 +0.155 HD BRANCH 13 20 ATOM 15 C LIG 1 -8.277 1.438 -2.583 0.00 0.00 +0.065 C ATOM 16 C LIG 1 -6.819 1.569 -2.375 0.00 0.00 +0.035 A ATOM 17 N LIG 1 -6.040 2.393 -3.133 0.00 0.00 -0.280 N ATOM 18 H LIG 1 -6.323 2.994 -3.900 0.00 0.00 +0.189 HD ATOM 19 N LIG 1 -4.749 2.392 -2.771 0.00 0.00 -0.158 NA ATOM 20 C LIG 1 -4.679 1.514 -1.768 0.00 0.00 +0.146 A ATOM 21 C LIG 1 -5.958 0.991 -1.467 0.00 0.00 +0.068 A ENDBRANCH 13 20 ENDBRANCH 2 13 ENDBRANCH 1 4 BRANCH 1 22 ATOM 22 C LIG 1 0.813 1.305 1.444 0.00 0.00 +0.076 C ATOM 23 C LIG 1 1.083 1.412 -0.071 0.00 0.00 +0.037 C ATOM 24 C LIG 1 1.990 0.291 -0.618 0.00 0.00 +0.055 C ATOM 25 C LIG 1 2.111 0.495 -2.138 0.00 0.00 +0.024 C ATOM 26 N LIG 1 3.297 0.319 0.073 0.00 0.00 -0.295 NA ATOM 27 C LIG 1 3.137 0.185 1.533 0.00 0.00 +0.086 C ATOM 28 C LIG 1 2.214 1.255 2.117 0.00 0.00 +0.034 C BRANCH 22 29 ATOM 29 C LIG 1 0.119 2.577 1.953 0.00 0.00 +0.311 C ATOM 30 O LIG 1 0.554 3.283 2.852 0.00 0.00 -0.250 OA BRANCH 29 31 ATOM 31 O LIG 1 -1.047 2.877 1.347 0.00 0.00 -0.480 OA ATOM 32 H LIG 1 -1.380 2.163 0.755 0.00 0.00 +0.295 HD ENDBRANCH 29 31 ENDBRANCH 22 29 BRANCH 26 33 ATOM 33 C LIG 1 4.227 -0.720 -0.429 0.00 0.00 +0.122 C BRANCH 33 34 ATOM 34 C LIG 1 5.644 -0.565 0.079 0.00 0.00 +0.003 A ATOM 35 C LIG 1 6.303 -1.641 0.684 0.00 0.00 +0.146 A ATOM 36 F LIG 1 5.655 -2.809 0.829 0.00 0.00 -0.204 F ATOM 37 C LIG 1 7.615 -1.512 1.138 0.00 0.00 +0.076 A ATOM 38 CL LIG 1 8.417 -2.839 1.888 0.00 0.00 -0.081 Cl ATOM 39 C LIG 1 8.292 -0.302 0.986 0.00 0.00 +0.023 A ATOM 40 C LIG 1 7.651 0.778 0.377 0.00 0.00 +0.002 A ATOM 41 C LIG 1 6.337 0.646 -0.077 0.00 0.00 +0.008 A ENDBRANCH 33 34 ENDBRANCH 26 33 ENDBRANCH 1 22 TORSDOF 9