REMARK Name = BDB062059 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.311 -1.782 -0.237 0.00 0.00 +0.055 A ATOM 2 C LIG 1 0.052 -1.180 -0.175 0.00 0.00 +0.072 A ATOM 3 C LIG 1 -0.070 0.207 -0.298 0.00 0.00 +0.145 A ATOM 4 C LIG 1 1.079 1.007 -0.402 0.00 0.00 +0.094 A ATOM 5 C LIG 1 2.336 0.398 -0.463 0.00 0.00 +0.030 A ATOM 6 C LIG 1 2.454 -0.991 -0.379 0.00 0.00 +0.027 A ENDROOT BRANCH 4 7 ATOM 7 N LIG 1 1.042 2.444 -0.546 0.00 0.00 -0.189 N BRANCH 7 8 ATOM 8 S LIG 1 0.786 2.947 -2.165 0.00 0.00 +0.075 S ATOM 9 O LIG 1 -0.641 3.035 -2.401 0.00 0.00 -0.150 OA ATOM 10 O LIG 1 1.629 2.163 -3.046 0.00 0.00 -0.150 OA BRANCH 8 11 ATOM 11 C LIG 1 1.440 4.600 -2.185 0.00 0.00 +0.109 A ATOM 12 C LIG 1 0.579 5.699 -2.240 0.00 0.00 +0.032 A ATOM 13 C LIG 1 1.110 6.993 -2.246 0.00 0.00 +0.047 A ATOM 14 C LIG 1 2.494 7.186 -2.214 0.00 0.00 +0.120 A ATOM 15 C LIG 1 3.344 6.076 -2.184 0.00 0.00 +0.047 A ATOM 16 C LIG 1 2.825 4.781 -2.176 0.00 0.00 +0.032 A BRANCH 14 17 ATOM 17 O LIG 1 3.136 8.394 -2.207 0.00 0.00 -0.495 OA ATOM 18 C LIG 1 2.320 9.557 -2.266 0.00 0.00 +0.277 C ENDBRANCH 14 17 ENDBRANCH 8 11 ENDBRANCH 7 8 BRANCH 7 19 ATOM 19 C LIG 1 0.250 3.166 0.493 0.00 0.00 +0.251 C BRANCH 19 20 ATOM 20 C LIG 1 0.882 4.465 0.925 0.00 0.00 +0.324 C ATOM 21 O LIG 1 0.282 5.492 1.203 0.00 0.00 -0.249 OA BRANCH 20 22 ATOM 22 O LIG 1 2.226 4.415 1.040 0.00 0.00 -0.479 OA ATOM 23 H LIG 1 2.483 5.325 1.297 0.00 0.00 +0.295 HD ENDBRANCH 20 22 ENDBRANCH 19 20 ENDBRANCH 7 19 ENDBRANCH 4 7 BRANCH 3 24 ATOM 24 O LIG 1 -1.305 0.799 -0.222 0.00 0.00 -0.485 OA BRANCH 24 25 ATOM 25 C LIG 1 -2.136 0.487 -1.353 0.00 0.00 +0.264 C BRANCH 25 26 ATOM 26 C LIG 1 -3.160 -0.575 -1.021 0.00 0.00 -0.010 A ATOM 27 C LIG 1 -3.894 -0.516 0.173 0.00 0.00 +0.010 A ATOM 28 C LIG 1 -4.847 -1.493 0.471 0.00 0.00 +0.046 A ATOM 29 C LIG 1 -5.090 -2.524 -0.438 0.00 0.00 +0.128 A ATOM 30 C LIG 1 -4.359 -2.600 -1.623 0.00 0.00 +0.046 A ATOM 31 C LIG 1 -3.407 -1.623 -1.919 0.00 0.00 +0.010 A BRANCH 29 32 ATOM 32 O LIG 1 -5.988 -3.538 -0.193 0.00 0.00 -0.456 OA BRANCH 32 33 ATOM 33 C LIG 1 -7.232 -3.180 0.276 0.00 0.00 +0.128 A ATOM 34 C LIG 1 -7.739 -3.913 1.349 0.00 0.00 +0.046 A ATOM 35 C LIG 1 -9.009 -3.624 1.849 0.00 0.00 +0.004 A ATOM 36 C LIG 1 -9.775 -2.615 1.266 0.00 0.00 +0.000 A ATOM 37 C LIG 1 -9.276 -1.897 0.177 0.00 0.00 +0.004 A ATOM 38 C LIG 1 -8.006 -2.184 -0.325 0.00 0.00 +0.046 A ENDBRANCH 32 33 ENDBRANCH 29 32 ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 3 24 BRANCH 1 39 ATOM 39 N LIG 1 1.397 -3.207 -0.078 0.00 0.00 -0.192 N BRANCH 39 40 ATOM 40 S LIG 1 1.378 -3.798 1.529 0.00 0.00 +0.075 S ATOM 41 O LIG 1 0.367 -3.091 2.288 0.00 0.00 -0.150 OA ATOM 42 O LIG 1 1.390 -5.246 1.494 0.00 0.00 -0.150 OA BRANCH 40 46 ATOM 43 C LIG 1 5.438 -2.519 3.219 0.00 0.00 +0.120 A ATOM 44 C LIG 1 5.301 -3.756 2.584 0.00 0.00 +0.047 A ATOM 45 C LIG 1 4.062 -4.148 2.066 0.00 0.00 +0.032 A ATOM 46 C LIG 1 2.964 -3.290 2.171 0.00 0.00 +0.109 A ATOM 47 C LIG 1 3.083 -2.065 2.830 0.00 0.00 +0.032 A ATOM 48 C LIG 1 4.324 -1.681 3.340 0.00 0.00 +0.047 A BRANCH 43 50 ATOM 49 C LIG 1 7.738 -2.853 3.722 0.00 0.00 +0.277 C ATOM 50 O LIG 1 6.588 -2.016 3.760 0.00 0.00 -0.495 OA ENDBRANCH 43 50 ENDBRANCH 40 46 ENDBRANCH 39 40 BRANCH 39 51 ATOM 51 C LIG 1 2.238 -3.942 -1.055 0.00 0.00 +0.251 C BRANCH 51 52 ATOM 52 C LIG 1 1.824 -5.376 -1.277 0.00 0.00 +0.324 C ATOM 53 O LIG 1 2.590 -6.320 -1.401 0.00 0.00 -0.249 OA BRANCH 52 54 ATOM 54 O LIG 1 0.492 -5.547 -1.401 0.00 0.00 -0.479 OA ATOM 55 H LIG 1 0.369 -6.518 -1.440 0.00 0.00 +0.295 HD ENDBRANCH 52 54 ENDBRANCH 51 52 ENDBRANCH 39 51 ENDBRANCH 1 39 TORSDOF 19