REMARK Name = BDB043525 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.056 -0.061 1.514 0.00 0.00 -0.288 N ATOM 2 C LIG 1 0.169 1.304 0.950 0.00 0.00 +0.114 C ATOM 3 C LIG 1 1.633 1.745 0.662 0.00 0.00 +0.045 C ATOM 4 C LIG 1 2.595 1.124 1.674 0.00 0.00 +0.026 C ATOM 5 C LIG 1 2.506 -0.416 1.721 0.00 0.00 +0.051 C ATOM 6 C LIG 1 2.780 -0.835 3.189 0.00 0.00 +0.021 C ATOM 7 C LIG 1 1.108 -0.959 1.403 0.00 0.00 +0.223 C ATOM 8 O LIG 1 0.915 -2.163 1.229 0.00 0.00 -0.275 OA ENDROOT BRANCH 2 9 ATOM 9 C LIG 1 -0.655 1.471 -0.329 0.00 0.00 -0.024 A ATOM 10 C LIG 1 -1.614 2.493 -0.419 0.00 0.00 +0.045 A ATOM 11 C LIG 1 -2.356 2.661 -1.587 0.00 0.00 +0.142 A ATOM 12 F LIG 1 -3.266 3.645 -1.632 0.00 0.00 -0.204 F ATOM 13 C LIG 1 -2.156 1.826 -2.682 0.00 0.00 +0.076 A ATOM 14 CL LIG 1 -3.075 2.026 -4.123 0.00 0.00 -0.081 Cl ATOM 15 C LIG 1 -1.202 0.813 -2.615 0.00 0.00 +0.023 A ATOM 16 C LIG 1 -0.454 0.639 -1.447 0.00 0.00 +0.007 A ENDBRANCH 2 9 BRANCH 3 17 ATOM 17 C LIG 1 1.794 3.261 0.609 0.00 0.00 -0.041 A ATOM 18 C LIG 1 1.514 4.079 1.716 0.00 0.00 +0.024 A ATOM 19 C LIG 1 1.661 5.464 1.626 0.00 0.00 +0.041 A ATOM 20 CL LIG 1 1.305 6.447 2.993 0.00 0.00 -0.084 Cl ATOM 21 C LIG 1 2.091 6.055 0.442 0.00 0.00 +0.020 A ATOM 22 C LIG 1 2.380 5.255 -0.662 0.00 0.00 +0.002 A ATOM 23 C LIG 1 2.234 3.869 -0.578 0.00 0.00 +0.004 A ENDBRANCH 3 17 BRANCH 1 24 ATOM 24 C LIG 1 -1.258 -0.617 1.950 0.00 0.00 +0.101 C BRANCH 24 25 ATOM 25 C LIG 1 -2.045 0.420 2.720 0.00 0.00 +0.011 C ATOM 26 C LIG 1 -1.518 0.970 4.026 0.00 0.00 +0.006 C ATOM 27 C LIG 1 -2.708 0.057 4.028 0.00 0.00 +0.006 C ENDBRANCH 24 25 BRANCH 24 28 ATOM 28 C LIG 1 -2.055 -1.245 0.805 0.00 0.00 +0.189 C BRANCH 28 29 ATOM 29 S LIG 1 -3.383 -2.282 1.398 0.00 0.00 -0.024 S ATOM 30 O LIG 1 -2.851 -3.180 2.406 0.00 0.00 -0.174 OA ATOM 31 O LIG 1 -4.494 -1.405 1.725 0.00 0.00 -0.174 OA BRANCH 29 33 ATOM 32 C LIG 1 -4.210 -2.397 -1.241 0.00 0.00 +0.035 C ATOM 33 C LIG 1 -3.890 -3.298 -0.041 0.00 0.00 +0.080 C ATOM 34 C LIG 1 -5.153 -4.083 0.354 0.00 0.00 +0.035 C ATOM 35 C LIG 1 -2.783 -4.294 -0.413 0.00 0.00 +0.035 C ENDBRANCH 29 33 ENDBRANCH 28 29 ENDBRANCH 24 28 ENDBRANCH 1 24 BRANCH 5 36 ATOM 36 C LIG 1 3.570 -1.132 0.851 0.00 0.00 +0.078 C BRANCH 36 37 ATOM 37 C LIG 1 3.451 -0.905 -0.628 0.00 0.00 +0.079 A ATOM 38 S LIG 1 2.833 -2.134 -1.662 0.00 0.00 -0.076 S ATOM 39 C LIG 1 3.105 -1.126 -3.022 0.00 0.00 +0.020 A ATOM 40 C LIG 1 3.659 0.066 -2.601 0.00 0.00 +0.123 A ATOM 41 N LIG 1 3.842 0.194 -1.239 0.00 0.00 -0.252 NA BRANCH 39 42 ATOM 42 C LIG 1 2.759 -1.574 -4.404 0.00 0.00 +0.164 C BRANCH 42 43 ATOM 43 C LIG 1 3.991 -2.003 -5.164 0.00 0.00 +0.310 C ATOM 44 O LIG 1 5.161 -1.812 -4.880 0.00 0.00 -0.251 OA BRANCH 43 45 ATOM 45 O LIG 1 3.673 -2.638 -6.313 0.00 0.00 -0.480 OA ATOM 46 H LIG 1 4.543 -2.856 -6.713 0.00 0.00 +0.295 HD ENDBRANCH 43 45 ENDBRANCH 42 43 ENDBRANCH 39 42 ENDBRANCH 36 37 ENDBRANCH 5 36 TORSDOF 12