REMARK Name = BDB056455 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.611 -2.630 3.257 0.00 0.00 +0.192 A ATOM 2 N LIG 1 -0.712 -1.731 2.828 0.00 0.00 -0.207 NA ATOM 3 C LIG 1 -0.225 -0.845 3.713 0.00 0.00 +0.130 A ATOM 4 C LIG 1 -0.658 -0.841 5.021 0.00 0.00 +0.084 A ATOM 5 C LIG 1 -1.586 -1.796 5.347 0.00 0.00 +0.135 A ATOM 6 CL LIG 1 -2.209 -1.898 6.943 0.00 0.00 -0.062 Cl ATOM 7 N LIG 1 -2.079 -2.706 4.502 0.00 0.00 -0.210 NA ENDROOT BRANCH 3 8 ATOM 8 N LIG 1 0.731 0.128 3.339 0.00 0.00 -0.279 N ATOM 9 H LIG 1 1.506 0.133 3.993 0.00 0.00 +0.155 HD BRANCH 8 10 ATOM 10 C LIG 1 1.158 0.359 2.072 0.00 0.00 +0.164 A ATOM 11 S LIG 1 0.116 0.485 0.692 0.00 0.00 -0.056 S ATOM 12 C LIG 1 1.462 0.793 -0.291 0.00 0.00 +0.019 A ATOM 13 C LIG 1 1.405 1.040 -1.759 0.00 0.00 +0.049 C ATOM 14 C LIG 1 2.749 0.661 -2.408 0.00 0.00 +0.041 C ATOM 15 C LIG 1 3.958 1.061 -1.579 0.00 0.00 -0.034 A ATOM 16 C LIG 1 3.882 1.092 -0.170 0.00 0.00 +0.005 A ATOM 17 C LIG 1 5.022 1.386 0.582 0.00 0.00 +0.014 A ATOM 18 C LIG 1 6.239 1.650 -0.055 0.00 0.00 +0.046 A ATOM 19 C LIG 1 6.327 1.614 -1.448 0.00 0.00 +0.120 A ATOM 20 C LIG 1 5.188 1.313 -2.203 0.00 0.00 +0.050 A ATOM 21 C LIG 1 2.606 0.826 0.472 0.00 0.00 +0.084 A ATOM 22 N LIG 1 2.428 0.612 1.822 0.00 0.00 -0.224 NA BRANCH 19 23 ATOM 23 O LIG 1 7.454 1.846 -2.188 0.00 0.00 -0.495 OA ATOM 24 C LIG 1 8.645 2.144 -1.470 0.00 0.00 +0.277 C ENDBRANCH 19 23 ENDBRANCH 8 10 ENDBRANCH 3 8 BRANCH 1 25 ATOM 25 S LIG 1 -2.208 -3.837 2.107 0.00 0.00 -0.071 S BRANCH 25 26 ATOM 26 C LIG 1 -2.552 -2.744 0.668 0.00 0.00 +0.162 C BRANCH 26 27 ATOM 27 C LIG 1 -2.604 -3.640 -0.558 0.00 0.00 +0.318 C ATOM 28 O LIG 1 -1.703 -3.786 -1.372 0.00 0.00 -0.250 OA BRANCH 27 29 ATOM 29 O LIG 1 -3.749 -4.338 -0.702 0.00 0.00 -0.480 OA ATOM 30 H LIG 1 -3.588 -4.899 -1.490 0.00 0.00 +0.295 HD ENDBRANCH 27 29 ENDBRANCH 26 27 BRANCH 26 31 ATOM 31 C LIG 1 -3.843 -1.933 0.884 0.00 0.00 +0.026 C BRANCH 31 32 ATOM 32 C LIG 1 -3.893 -0.609 0.105 0.00 0.00 +0.002 C BRANCH 32 33 ATOM 33 C LIG 1 -3.837 -0.762 -1.415 0.00 0.00 +0.000 C BRANCH 33 34 ATOM 34 C LIG 1 -3.938 0.573 -2.163 0.00 0.00 -0.000 C BRANCH 34 36 ATOM 35 C LIG 1 -5.392 2.494 -2.898 0.00 0.00 +0.004 C ATOM 36 C LIG 1 -5.309 1.238 -2.042 0.00 0.00 -0.003 C ENDBRANCH 34 36 ENDBRANCH 33 34 ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 26 31 ENDBRANCH 25 26 ENDBRANCH 1 25 TORSDOF 12