REMARK Name = BDB062056 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.557 -1.542 -0.252 0.00 0.00 +0.055 A ATOM 2 C LIG 1 1.428 -1.756 0.538 0.00 0.00 +0.073 A ATOM 3 C LIG 1 0.265 -1.014 0.311 0.00 0.00 +0.153 A ATOM 4 C LIG 1 0.231 -0.020 -0.680 0.00 0.00 +0.094 A ATOM 5 C LIG 1 1.372 0.204 -1.456 0.00 0.00 +0.030 A ATOM 6 C LIG 1 2.527 -0.555 -1.245 0.00 0.00 +0.027 A ENDROOT BRANCH 3 7 ATOM 7 O LIG 1 -0.807 -1.224 1.145 0.00 0.00 -0.454 OA BRANCH 7 8 ATOM 8 C LIG 1 -1.798 -2.080 0.710 0.00 0.00 +0.129 A ATOM 9 C LIG 1 -3.033 -1.937 1.349 0.00 0.00 +0.054 A ATOM 10 C LIG 1 -4.135 -2.723 0.978 0.00 0.00 -0.014 A ATOM 11 C LIG 1 -3.983 -3.691 -0.040 0.00 0.00 -0.018 A ATOM 12 C LIG 1 -5.087 -4.471 -0.419 0.00 0.00 +0.008 A ATOM 13 C LIG 1 -6.326 -4.298 0.199 0.00 0.00 +0.001 A ATOM 14 C LIG 1 -6.476 -3.345 1.203 0.00 0.00 +0.001 A ATOM 15 C LIG 1 -2.731 -3.849 -0.653 0.00 0.00 +0.012 A ATOM 16 C LIG 1 -5.388 -2.563 1.591 0.00 0.00 +0.008 A ATOM 17 C LIG 1 -1.645 -3.052 -0.279 0.00 0.00 +0.047 A ENDBRANCH 7 8 ENDBRANCH 3 7 BRANCH 1 18 ATOM 18 N LIG 1 3.765 -2.263 0.051 0.00 0.00 -0.192 N BRANCH 18 19 ATOM 19 S LIG 1 4.642 -1.726 1.428 0.00 0.00 +0.075 S ATOM 20 O LIG 1 3.737 -1.577 2.549 0.00 0.00 -0.150 OA ATOM 21 O LIG 1 5.839 -2.533 1.555 0.00 0.00 -0.150 OA BRANCH 19 25 ATOM 22 C LIG 1 6.032 2.478 0.256 0.00 0.00 +0.120 A ATOM 23 C LIG 1 6.855 1.375 0.016 0.00 0.00 +0.047 A ATOM 24 C LIG 1 6.432 0.090 0.372 0.00 0.00 +0.032 A ATOM 25 C LIG 1 5.176 -0.089 0.958 0.00 0.00 +0.109 A ATOM 26 C LIG 1 4.358 1.011 1.230 0.00 0.00 +0.032 A ATOM 27 C LIG 1 4.787 2.288 0.863 0.00 0.00 +0.047 A BRANCH 22 29 ATOM 28 C LIG 1 7.620 4.042 -0.575 0.00 0.00 +0.277 C ATOM 29 O LIG 1 6.325 3.778 -0.050 0.00 0.00 -0.495 OA ENDBRANCH 22 29 ENDBRANCH 19 25 ENDBRANCH 18 19 BRANCH 18 30 ATOM 30 C LIG 1 4.580 -2.742 -1.094 0.00 0.00 +0.251 C BRANCH 30 31 ATOM 31 C LIG 1 5.377 -3.992 -0.808 0.00 0.00 +0.324 C ATOM 32 O LIG 1 6.479 -4.245 -1.272 0.00 0.00 -0.249 OA BRANCH 31 33 ATOM 33 O LIG 1 4.737 -4.891 -0.034 0.00 0.00 -0.479 OA ATOM 34 H LIG 1 5.403 -5.590 0.130 0.00 0.00 +0.295 HD ENDBRANCH 31 33 ENDBRANCH 30 31 ENDBRANCH 18 30 ENDBRANCH 1 18 BRANCH 4 35 ATOM 35 N LIG 1 -0.922 0.844 -0.792 0.00 0.00 -0.189 N BRANCH 35 36 ATOM 36 S LIG 1 -0.685 2.369 -0.057 0.00 0.00 +0.075 S ATOM 37 O LIG 1 0.018 2.211 1.198 0.00 0.00 -0.150 OA ATOM 38 O LIG 1 -0.186 3.263 -1.085 0.00 0.00 -0.150 OA BRANCH 36 39 ATOM 39 C LIG 1 -2.346 2.858 0.343 0.00 0.00 +0.109 A ATOM 40 C LIG 1 -3.060 2.111 1.280 0.00 0.00 +0.032 A ATOM 41 C LIG 1 -4.366 2.482 1.599 0.00 0.00 +0.047 A ATOM 42 C LIG 1 -4.957 3.598 0.997 0.00 0.00 +0.120 A ATOM 43 C LIG 1 -4.229 4.346 0.069 0.00 0.00 +0.047 A ATOM 44 C LIG 1 -2.919 3.980 -0.260 0.00 0.00 +0.032 A BRANCH 42 45 ATOM 45 O LIG 1 -6.240 3.848 1.402 0.00 0.00 -0.495 OA ATOM 46 C LIG 1 -6.875 4.996 0.855 0.00 0.00 +0.277 C ENDBRANCH 42 45 ENDBRANCH 36 39 ENDBRANCH 35 36 BRANCH 35 47 ATOM 47 C LIG 1 -1.586 0.897 -2.122 0.00 0.00 +0.251 C BRANCH 47 48 ATOM 48 C LIG 1 -2.435 -0.330 -2.337 0.00 0.00 +0.324 C ATOM 49 O LIG 1 -2.147 -1.286 -3.041 0.00 0.00 -0.249 OA BRANCH 48 50 ATOM 50 O LIG 1 -3.584 -0.301 -1.631 0.00 0.00 -0.479 OA ATOM 51 H LIG 1 -3.968 -1.200 -1.722 0.00 0.00 +0.295 HD ENDBRANCH 48 50 ENDBRANCH 47 48 ENDBRANCH 35 47 ENDBRANCH 4 35 TORSDOF 16