REMARK Name = BDB063729 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.763 -0.005 0.049 0.00 0.00 +0.060 A ATOM 2 C LIG 1 1.707 -1.378 -0.266 0.00 0.00 +0.007 A ATOM 3 C LIG 1 0.474 -2.078 -0.131 0.00 0.00 +0.007 A ATOM 4 C LIG 1 0.503 -3.460 -0.439 0.00 0.00 +0.010 A ATOM 5 C LIG 1 1.652 -4.123 -0.879 0.00 0.00 +0.001 A ATOM 6 C LIG 1 2.833 -3.423 -1.027 0.00 0.00 +0.001 A ATOM 7 C LIG 1 -0.695 -1.356 0.294 0.00 0.00 +0.063 A ATOM 8 C LIG 1 -0.611 0.025 0.596 0.00 0.00 -0.022 A ATOM 9 C LIG 1 2.858 -2.067 -0.719 0.00 0.00 +0.010 A ATOM 10 C LIG 1 0.625 0.674 0.483 0.00 0.00 +0.031 A ENDROOT BRANCH 8 11 ATOM 11 C LIG 1 -1.783 0.865 1.062 0.00 0.00 +0.046 C BRANCH 11 12 ATOM 12 C LIG 1 -2.680 1.390 -0.059 0.00 0.00 +0.100 C BRANCH 12 13 ATOM 13 C LIG 1 -2.090 2.557 -0.831 0.00 0.00 +0.214 C ATOM 14 N LIG 1 -2.883 2.944 -1.896 0.00 0.00 -0.313 N ATOM 15 H LIG 1 -3.833 2.597 -1.933 0.00 0.00 +0.149 HD ATOM 16 O LIG 1 -1.032 3.107 -0.549 0.00 0.00 -0.276 OA BRANCH 14 17 ATOM 17 C LIG 1 -2.559 4.107 -2.709 0.00 0.00 +0.067 C ATOM 18 C LIG 1 -3.057 5.385 -2.041 0.00 0.00 +0.027 C ATOM 19 C LIG 1 -3.164 3.954 -4.099 0.00 0.00 +0.027 C ENDBRANCH 14 17 ENDBRANCH 12 13 ENDBRANCH 11 12 ENDBRANCH 8 11 BRANCH 7 20 ATOM 20 N LIG 1 -2.016 -1.968 0.387 0.00 0.00 -0.191 N BRANCH 20 21 ATOM 21 S LIG 1 -2.289 -2.995 1.722 0.00 0.00 +0.075 S ATOM 22 O LIG 1 -2.034 -4.364 1.324 0.00 0.00 -0.150 OA ATOM 23 O LIG 1 -1.651 -2.427 2.891 0.00 0.00 -0.150 OA BRANCH 21 24 ATOM 24 C LIG 1 -4.047 -2.853 2.011 0.00 0.00 +0.109 A ATOM 25 C LIG 1 -4.883 -3.954 1.797 0.00 0.00 +0.032 A ATOM 26 C LIG 1 -6.255 -3.829 2.022 0.00 0.00 +0.047 A ATOM 27 C LIG 1 -6.801 -2.622 2.484 0.00 0.00 +0.120 A ATOM 28 C LIG 1 -5.956 -1.534 2.732 0.00 0.00 +0.047 A ATOM 29 C LIG 1 -4.579 -1.650 2.503 0.00 0.00 +0.032 A BRANCH 27 30 ATOM 30 O LIG 1 -8.156 -2.637 2.651 0.00 0.00 -0.495 OA ATOM 31 C LIG 1 -8.769 -1.442 3.125 0.00 0.00 +0.277 C ENDBRANCH 27 30 ENDBRANCH 21 24 ENDBRANCH 20 21 BRANCH 20 32 ATOM 32 C LIG 1 -2.744 -2.203 -0.880 0.00 0.00 +0.251 C BRANCH 32 33 ATOM 33 C LIG 1 -2.790 -3.586 -1.475 0.00 0.00 +0.324 C ATOM 34 O LIG 1 -1.997 -4.064 -2.273 0.00 0.00 -0.249 OA BRANCH 33 35 ATOM 35 O LIG 1 -3.841 -4.314 -1.056 0.00 0.00 -0.479 OA ATOM 36 H LIG 1 -3.679 -5.205 -1.440 0.00 0.00 +0.295 HD ENDBRANCH 33 35 ENDBRANCH 32 33 ENDBRANCH 20 32 ENDBRANCH 7 20 BRANCH 1 37 ATOM 37 N LIG 1 3.017 0.713 -0.072 0.00 0.00 -0.192 N BRANCH 37 38 ATOM 38 S LIG 1 3.725 1.089 1.445 0.00 0.00 +0.075 S ATOM 39 O LIG 1 3.216 2.378 1.874 0.00 0.00 -0.150 OA ATOM 40 O LIG 1 3.646 -0.067 2.314 0.00 0.00 -0.150 OA BRANCH 38 44 ATOM 41 C LIG 1 8.176 1.574 0.516 0.00 0.00 +0.120 A ATOM 42 C LIG 1 7.607 0.299 0.605 0.00 0.00 +0.047 A ATOM 43 C LIG 1 6.242 0.156 0.876 0.00 0.00 +0.032 A ATOM 44 C LIG 1 5.447 1.295 1.050 0.00 0.00 +0.109 A ATOM 45 C LIG 1 6.008 2.572 0.982 0.00 0.00 +0.032 A ATOM 46 C LIG 1 7.371 2.704 0.705 0.00 0.00 +0.047 A BRANCH 41 48 ATOM 47 C LIG 1 10.366 0.732 0.131 0.00 0.00 +0.277 C ATOM 48 O LIG 1 9.492 1.848 0.258 0.00 0.00 -0.495 OA ENDBRANCH 41 48 ENDBRANCH 38 44 ENDBRANCH 37 38 BRANCH 37 49 ATOM 49 C LIG 1 2.998 1.821 -1.077 0.00 0.00 +0.251 C BRANCH 49 50 ATOM 50 C LIG 1 4.269 1.943 -1.877 0.00 0.00 +0.324 C ATOM 51 O LIG 1 4.725 2.977 -2.340 0.00 0.00 -0.249 OA BRANCH 50 52 ATOM 52 O LIG 1 4.899 0.771 -2.114 0.00 0.00 -0.479 OA ATOM 53 H LIG 1 5.693 1.029 -2.631 0.00 0.00 +0.295 HD ENDBRANCH 50 52 ENDBRANCH 49 50 ENDBRANCH 37 49 ENDBRANCH 1 37 TORSDOF 18