REMARK Name = BDB043234 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.397 -0.126 -0.073 0.00 0.00 +0.234 C ATOM 2 N LIG 1 0.730 -0.864 -0.357 0.00 0.00 -0.308 N ATOM 3 H LIG 1 0.762 -1.827 -0.045 0.00 0.00 +0.149 HD ATOM 4 O LIG 1 -0.475 1.067 -0.374 0.00 0.00 -0.274 OA ENDROOT BRANCH 2 5 ATOM 5 C LIG 1 1.762 -0.504 -1.351 0.00 0.00 +0.103 C BRANCH 5 6 ATOM 6 C LIG 1 2.211 0.990 -1.299 0.00 0.00 +0.156 C BRANCH 6 7 ATOM 7 O LIG 1 2.339 1.442 0.056 0.00 0.00 -0.388 OA ATOM 8 H LIG 1 1.412 1.524 0.367 0.00 0.00 +0.210 HD ENDBRANCH 6 7 BRANCH 6 9 ATOM 9 C LIG 1 3.479 1.365 -2.057 0.00 0.00 +0.199 C BRANCH 9 10 ATOM 10 S LIG 1 4.961 0.487 -1.616 0.00 0.00 -0.020 S ATOM 11 O LIG 1 4.767 -0.897 -2.003 0.00 0.00 -0.174 OA ATOM 12 O LIG 1 6.056 1.264 -2.171 0.00 0.00 -0.174 OA BRANCH 10 13 ATOM 13 C LIG 1 5.066 0.607 0.152 0.00 0.00 +0.261 C BRANCH 13 14 ATOM 14 C LIG 1 6.433 0.190 0.611 0.00 0.00 +0.234 C ATOM 15 N LIG 1 7.066 1.116 1.429 0.00 0.00 -0.312 N ATOM 16 H LIG 1 6.711 2.065 1.424 0.00 0.00 +0.149 HD ATOM 17 O LIG 1 6.928 -0.901 0.354 0.00 0.00 -0.274 OA BRANCH 15 18 ATOM 18 C LIG 1 8.446 0.901 1.861 0.00 0.00 +0.064 C ATOM 19 C LIG 1 8.737 1.606 3.203 0.00 0.00 +0.005 C ATOM 20 C LIG 1 8.699 3.131 3.020 0.00 0.00 -0.008 C ATOM 21 C LIG 1 9.677 3.551 1.926 0.00 0.00 -0.028 C ATOM 22 N LIG 1 10.447 2.354 1.407 0.00 0.00 +0.423 N ATOM 23 C LIG 1 11.165 1.691 2.567 0.00 0.00 -0.028 C ATOM 24 O LIG 1 11.353 2.764 0.471 0.00 0.00 -0.292 OA ATOM 25 C LIG 1 10.166 1.230 3.628 0.00 0.00 -0.008 C ATOM 26 C LIG 1 9.467 1.360 0.803 0.00 0.00 -0.006 C ENDBRANCH 15 18 ENDBRANCH 13 14 ENDBRANCH 10 13 ENDBRANCH 9 10 ENDBRANCH 6 9 ENDBRANCH 5 6 BRANCH 5 27 ATOM 27 C LIG 1 1.300 -0.888 -2.773 0.00 0.00 +0.028 C BRANCH 27 28 ATOM 28 C LIG 1 0.851 -2.355 -2.949 0.00 0.00 -0.009 C ATOM 29 C LIG 1 0.224 -2.541 -4.342 0.00 0.00 +0.003 C ATOM 30 C LIG 1 -0.227 -3.981 -4.571 0.00 0.00 +0.000 C ATOM 31 C LIG 1 0.916 -4.964 -4.361 0.00 0.00 +0.000 C ATOM 32 C LIG 1 1.557 -4.791 -2.988 0.00 0.00 +0.000 C ATOM 33 C LIG 1 2.003 -3.349 -2.746 0.00 0.00 +0.003 C ENDBRANCH 27 28 ENDBRANCH 5 27 ENDBRANCH 2 5 BRANCH 1 34 ATOM 34 C LIG 1 -1.469 -0.831 0.795 0.00 0.00 +0.165 C BRANCH 34 36 ATOM 35 C LIG 1 -3.533 0.405 0.119 0.00 0.00 +0.234 C ATOM 36 N LIG 1 -2.558 0.123 1.055 0.00 0.00 -0.302 N ATOM 37 H LIG 1 -2.320 0.867 1.697 0.00 0.00 +0.150 HD ATOM 38 O LIG 1 -3.561 -0.154 -0.978 0.00 0.00 -0.274 OA BRANCH 35 39 ATOM 39 C LIG 1 -4.555 1.503 0.520 0.00 0.00 +0.166 C BRANCH 39 41 ATOM 40 C LIG 1 -6.562 0.353 -0.362 0.00 0.00 +0.401 C ATOM 41 N LIG 1 -5.721 1.424 -0.356 0.00 0.00 -0.269 N ATOM 42 H LIG 1 -6.111 2.273 -0.741 0.00 0.00 +0.153 HD ATOM 43 O LIG 1 -6.354 -0.704 0.216 0.00 0.00 -0.226 OA BRANCH 40 44 ATOM 44 O LIG 1 -7.662 0.674 -1.079 0.00 0.00 -0.445 OA BRANCH 44 46 ATOM 45 C LIG 1 -9.416 -0.503 0.177 0.00 0.00 +0.055 C ATOM 46 C LIG 1 -8.769 -0.257 -1.191 0.00 0.00 +0.107 C ATOM 47 C LIG 1 -9.784 0.450 -2.099 0.00 0.00 +0.055 C ATOM 48 C LIG 1 -8.343 -1.566 -1.867 0.00 0.00 +0.055 C ENDBRANCH 44 46 ENDBRANCH 40 44 ENDBRANCH 39 41 BRANCH 39 49 ATOM 49 C LIG 1 -4.937 1.476 2.013 0.00 0.00 +0.067 C BRANCH 49 50 ATOM 50 C LIG 1 -5.904 2.575 2.398 0.00 0.00 -0.045 A ATOM 51 C LIG 1 -5.465 3.902 2.512 0.00 0.00 +0.004 A ATOM 52 C LIG 1 -6.363 4.916 2.850 0.00 0.00 +0.000 A ATOM 53 C LIG 1 -7.705 4.612 3.076 0.00 0.00 +0.000 A ATOM 54 C LIG 1 -8.149 3.295 2.972 0.00 0.00 +0.000 A ATOM 55 C LIG 1 -7.253 2.280 2.635 0.00 0.00 +0.004 A ENDBRANCH 49 50 ENDBRANCH 39 49 ENDBRANCH 35 39 ENDBRANCH 34 36 BRANCH 34 56 ATOM 56 C LIG 1 -1.911 -2.200 0.236 0.00 0.00 +0.086 C BRANCH 56 57 ATOM 57 C LIG 1 -2.930 -2.874 1.093 0.00 0.00 +0.038 A ATOM 58 N LIG 1 -4.285 -2.692 0.940 0.00 0.00 -0.348 N ATOM 59 H LIG 1 -4.756 -2.082 0.275 0.00 0.00 +0.166 HD ATOM 60 C LIG 1 -4.909 -3.441 1.898 0.00 0.00 +0.196 A ATOM 61 N LIG 1 -4.046 -4.096 2.639 0.00 0.00 -0.244 NA ATOM 62 C LIG 1 -2.815 -3.759 2.144 0.00 0.00 +0.133 A ENDBRANCH 56 57 ENDBRANCH 34 56 ENDBRANCH 1 34 TORSDOF 20