REMARK Name = BDB017914 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.428 -1.527 0.383 0.00 0.00 -0.008 A ATOM 2 C LIG 1 2.890 -0.384 1.005 0.00 0.00 +0.020 A ATOM 3 C LIG 1 1.535 -0.126 0.867 0.00 0.00 +0.048 A ATOM 4 C LIG 1 0.784 1.019 1.368 0.00 0.00 +0.250 C ATOM 5 N LIG 1 -0.509 0.906 0.891 0.00 0.00 -0.257 N ATOM 6 C LIG 1 -0.740 -0.379 0.191 0.00 0.00 +0.195 C ATOM 7 O LIG 1 1.259 1.889 2.073 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 0.665 -0.942 0.158 0.00 0.00 +0.054 A ATOM 9 C LIG 1 1.185 -2.051 -0.474 0.00 0.00 +0.132 A ATOM 10 F LIG 1 0.405 -2.848 -1.213 0.00 0.00 -0.205 F ATOM 11 C LIG 1 2.546 -2.348 -0.362 0.00 0.00 +0.045 A ENDROOT BRANCH 6 12 ATOM 12 C LIG 1 -1.346 -0.115 -1.198 0.00 0.00 +0.007 A ATOM 13 C LIG 1 -2.708 -0.361 -1.464 0.00 0.00 +0.010 A ATOM 14 C LIG 1 -3.269 -0.067 -2.711 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -2.479 0.483 -3.713 0.00 0.00 +0.041 A ATOM 16 CL LIG 1 -3.172 0.860 -5.241 0.00 0.00 -0.084 Cl ATOM 17 C LIG 1 -1.131 0.740 -3.482 0.00 0.00 +0.020 A ATOM 18 C LIG 1 -0.571 0.449 -2.234 0.00 0.00 +0.010 A ENDBRANCH 6 12 BRANCH 1 19 ATOM 19 C LIG 1 4.920 -1.855 0.478 0.00 0.00 +0.116 C ATOM 20 C LIG 1 5.420 -1.869 1.928 0.00 0.00 +0.052 C BRANCH 19 25 ATOM 21 C LIG 1 7.471 2.106 -1.354 0.00 0.00 +0.172 C ATOM 22 N LIG 1 6.703 0.893 -1.209 0.00 0.00 -0.274 N ATOM 23 N LIG 1 6.306 0.227 -2.304 0.00 0.00 -0.180 NA ATOM 24 C LIG 1 5.628 -0.812 -1.813 0.00 0.00 +0.141 A ATOM 25 C LIG 1 5.589 -0.828 -0.394 0.00 0.00 +0.025 A ATOM 26 C LIG 1 6.311 0.300 -0.044 0.00 0.00 +0.114 A ENDBRANCH 19 25 BRANCH 19 27 ATOM 27 O LIG 1 5.165 -3.167 -0.039 0.00 0.00 -0.379 OA ATOM 28 H LIG 1 6.131 -3.258 -0.108 0.00 0.00 +0.211 HD ENDBRANCH 19 27 ENDBRANCH 1 19 BRANCH 6 29 ATOM 29 O LIG 1 -1.604 -1.105 1.060 0.00 0.00 -0.345 OA BRANCH 29 30 ATOM 30 C LIG 1 -1.717 -2.512 0.860 0.00 0.00 +0.198 C BRANCH 30 31 ATOM 31 C LIG 1 -3.036 -2.979 1.425 0.00 0.00 +0.090 C ATOM 32 C LIG 1 -3.368 -4.447 1.442 0.00 0.00 +0.040 C ATOM 33 C LIG 1 -4.108 -3.523 0.516 0.00 0.00 +0.040 C BRANCH 31 34 ATOM 34 O LIG 1 -3.523 -2.227 2.550 0.00 0.00 -0.386 OA ATOM 35 H LIG 1 -3.700 -1.302 2.266 0.00 0.00 +0.210 HD ENDBRANCH 31 34 ENDBRANCH 30 31 ENDBRANCH 29 30 ENDBRANCH 6 29 BRANCH 5 36 ATOM 36 C LIG 1 -1.578 1.711 1.465 0.00 0.00 +0.148 C BRANCH 36 37 ATOM 37 C LIG 1 -2.371 2.500 0.447 0.00 0.00 -0.005 A ATOM 38 C LIG 1 -3.777 2.509 0.340 0.00 0.00 +0.094 A ATOM 39 C LIG 1 -4.411 3.246 -0.677 0.00 0.00 +0.047 A ATOM 40 C LIG 1 -3.655 4.004 -1.566 0.00 0.00 +0.043 A ATOM 41 CL LIG 1 -4.438 4.900 -2.808 0.00 0.00 -0.083 Cl ATOM 42 C LIG 1 -2.273 4.053 -1.447 0.00 0.00 +0.020 A ATOM 43 C LIG 1 -1.641 3.315 -0.446 0.00 0.00 +0.008 A BRANCH 38 44 ATOM 44 S LIG 1 -4.846 1.612 1.458 0.00 0.00 -0.006 S ATOM 45 O LIG 1 -4.309 0.276 1.625 0.00 0.00 -0.170 OA ATOM 46 O LIG 1 -6.211 1.786 0.997 0.00 0.00 -0.170 OA ATOM 47 C LIG 1 -4.699 2.493 2.992 0.00 0.00 +0.200 C ENDBRANCH 38 44 ENDBRANCH 36 37 ENDBRANCH 5 36 TORSDOF 11