REMARK Name = BDB043554 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.406 1.150 0.055 0.00 0.00 -0.288 N ATOM 2 C LIG 1 -0.284 0.134 0.907 0.00 0.00 +0.114 C ATOM 3 C LIG 1 -1.836 0.136 0.838 0.00 0.00 +0.045 C ATOM 4 C LIG 1 -2.353 1.563 0.695 0.00 0.00 +0.026 C ATOM 5 C LIG 1 -1.798 2.227 -0.571 0.00 0.00 +0.051 C ATOM 6 C LIG 1 -2.296 3.692 -0.589 0.00 0.00 +0.021 C ATOM 7 C LIG 1 -0.267 2.247 -0.506 0.00 0.00 +0.223 C ATOM 8 O LIG 1 0.341 3.172 -1.047 0.00 0.00 -0.275 OA ENDROOT BRANCH 2 9 ATOM 9 C LIG 1 0.209 -1.288 0.634 0.00 0.00 -0.026 A ATOM 10 C LIG 1 0.121 -1.862 -0.646 0.00 0.00 +0.007 A ATOM 11 C LIG 1 0.560 -3.168 -0.871 0.00 0.00 +0.020 A ATOM 12 C LIG 1 1.087 -3.913 0.180 0.00 0.00 +0.041 A ATOM 13 CL LIG 1 1.647 -5.514 -0.105 0.00 0.00 -0.084 Cl ATOM 14 C LIG 1 1.172 -3.367 1.457 0.00 0.00 +0.020 A ATOM 15 C LIG 1 0.730 -2.062 1.685 0.00 0.00 +0.007 A ENDBRANCH 2 9 BRANCH 3 16 ATOM 16 C LIG 1 -2.483 -0.569 2.028 0.00 0.00 -0.041 A ATOM 17 C LIG 1 -2.438 -0.034 3.326 0.00 0.00 +0.024 A ATOM 18 C LIG 1 -3.028 -0.714 4.392 0.00 0.00 +0.041 A ATOM 19 CL LIG 1 -2.960 -0.041 5.974 0.00 0.00 -0.084 Cl ATOM 20 C LIG 1 -3.667 -1.933 4.189 0.00 0.00 +0.020 A ATOM 21 C LIG 1 -3.717 -2.477 2.907 0.00 0.00 +0.002 A ATOM 22 C LIG 1 -3.129 -1.801 1.835 0.00 0.00 +0.004 A ENDBRANCH 3 16 BRANCH 1 23 ATOM 23 C LIG 1 1.899 1.326 0.198 0.00 0.00 +0.101 C BRANCH 23 24 ATOM 24 C LIG 1 2.250 1.541 1.658 0.00 0.00 +0.011 C ATOM 25 C LIG 1 1.711 2.737 2.412 0.00 0.00 +0.006 C ATOM 26 C LIG 1 3.167 2.670 2.063 0.00 0.00 +0.006 C ENDBRANCH 23 24 BRANCH 23 27 ATOM 27 C LIG 1 2.699 0.193 -0.451 0.00 0.00 +0.189 C BRANCH 27 28 ATOM 28 S LIG 1 4.404 0.636 -0.746 0.00 0.00 -0.024 S ATOM 29 O LIG 1 5.072 0.684 0.542 0.00 0.00 -0.174 OA ATOM 30 O LIG 1 4.420 1.794 -1.619 0.00 0.00 -0.174 OA BRANCH 28 32 ATOM 31 C LIG 1 6.604 -0.461 -1.935 0.00 0.00 +0.035 C ATOM 32 C LIG 1 5.120 -0.772 -1.677 0.00 0.00 +0.080 C ATOM 33 C LIG 1 4.404 -0.948 -3.024 0.00 0.00 +0.035 C ATOM 34 C LIG 1 5.010 -2.064 -0.858 0.00 0.00 +0.035 C ENDBRANCH 28 32 ENDBRANCH 27 28 ENDBRANCH 23 27 ENDBRANCH 1 23 BRANCH 5 35 ATOM 35 C LIG 1 -2.154 1.528 -1.909 0.00 0.00 +0.078 C BRANCH 35 36 ATOM 36 C LIG 1 -3.599 1.141 -2.061 0.00 0.00 +0.080 A ATOM 37 S LIG 1 -4.019 -0.453 -2.550 0.00 0.00 -0.066 S ATOM 38 C LIG 1 -5.687 -0.050 -2.449 0.00 0.00 +0.116 A ATOM 39 C LIG 1 -5.802 1.280 -2.096 0.00 0.00 +0.133 A ATOM 40 N LIG 1 -4.617 1.949 -1.863 0.00 0.00 -0.251 NA BRANCH 38 41 ATOM 41 C LIG 1 -6.681 -1.052 -2.753 0.00 0.00 +0.345 C ATOM 42 O LIG 1 -6.488 -2.096 -3.358 0.00 0.00 -0.244 OA BRANCH 41 43 ATOM 43 O LIG 1 -7.914 -0.741 -2.275 0.00 0.00 -0.477 OA ATOM 44 H LIG 1 -7.953 0.024 -1.676 0.00 0.00 +0.295 HD ENDBRANCH 41 43 ENDBRANCH 38 41 ENDBRANCH 35 36 ENDBRANCH 5 35 TORSDOF 11