REMARK Name = BDB062279 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.465 -1.787 1.541 0.00 0.00 +0.022 A ATOM 2 C LIG 1 -0.260 -2.225 0.965 0.00 0.00 +0.024 A ATOM 3 C LIG 1 0.577 -3.174 1.591 0.00 0.00 +0.031 A ATOM 4 C LIG 1 0.109 -3.732 2.792 0.00 0.00 +0.125 A ATOM 5 C LIG 1 -1.109 -3.350 3.359 0.00 0.00 +0.047 A ATOM 6 C LIG 1 -1.887 -2.373 2.737 0.00 0.00 +0.015 A ENDROOT BRANCH 1 15 ATOM 7 O LIG 1 -3.724 2.437 1.413 0.00 0.00 -0.283 OA ATOM 8 C LIG 1 -3.366 1.447 0.785 0.00 0.00 +0.238 A ATOM 9 C LIG 1 -3.572 1.221 -0.660 0.00 0.00 +0.109 A ATOM 10 C LIG 1 -3.075 0.037 -1.208 0.00 0.00 +0.147 A ATOM 11 C LIG 1 -3.226 -0.232 -2.570 0.00 0.00 +0.096 A ATOM 12 C LIG 1 -3.866 0.692 -3.393 0.00 0.00 +0.166 A ATOM 13 C LIG 1 -4.394 1.865 -2.854 0.00 0.00 +0.095 A ATOM 14 O LIG 1 -2.419 -0.920 -0.475 0.00 0.00 -0.451 OA ATOM 15 C LIG 1 -2.233 -0.711 0.882 0.00 0.00 +0.181 A ATOM 16 C LIG 1 -4.237 2.132 -1.490 0.00 0.00 +0.135 A ATOM 17 C LIG 1 -2.651 0.386 1.535 0.00 0.00 +0.208 A BRANCH 16 18 ATOM 18 O LIG 1 -4.750 3.290 -0.983 0.00 0.00 -0.506 OA ATOM 19 H LIG 1 -5.139 3.835 -1.687 0.00 0.00 +0.292 HD ENDBRANCH 16 18 BRANCH 17 20 ATOM 20 O LIG 1 -2.435 0.622 2.883 0.00 0.00 -0.501 OA ATOM 21 H LIG 1 -2.858 1.494 3.046 0.00 0.00 +0.292 HD ENDBRANCH 17 20 BRANCH 12 22 ATOM 22 O LIG 1 -4.007 0.359 -4.715 0.00 0.00 -0.325 OA BRANCH 22 23 ATOM 23 S LIG 1 -3.463 1.365 -5.881 0.00 0.00 +0.251 S ATOM 24 O LIG 1 -3.237 0.596 -7.086 0.00 0.00 -0.108 OA ATOM 25 O LIG 1 -4.274 2.562 -5.912 0.00 0.00 -0.108 OA BRANCH 23 26 ATOM 26 O LIG 1 -1.996 1.814 -5.378 0.00 0.00 -0.222 OA ATOM 27 H LIG 1 -1.531 2.207 -6.146 0.00 0.00 +0.248 HD ENDBRANCH 23 26 ENDBRANCH 22 23 ENDBRANCH 12 22 ENDBRANCH 1 15 BRANCH 3 28 ATOM 28 C LIG 1 1.914 -3.485 1.007 0.00 0.00 +0.070 A ATOM 29 C LIG 1 2.811 -2.438 0.663 0.00 0.00 +0.154 A ATOM 30 C LIG 1 4.063 -2.685 0.082 0.00 0.00 +0.106 A ATOM 31 C LIG 1 4.922 -1.520 -0.240 0.00 0.00 +0.197 A ATOM 32 C LIG 1 4.298 -0.190 -0.128 0.00 0.00 +0.098 A ATOM 33 C LIG 1 3.080 -0.080 0.415 0.00 0.00 +0.139 A ATOM 34 O LIG 1 6.088 -1.591 -0.602 0.00 0.00 -0.287 OA ATOM 35 C LIG 1 4.442 -4.003 -0.185 0.00 0.00 +0.135 A ATOM 36 C LIG 1 3.588 -5.054 0.142 0.00 0.00 +0.092 A ATOM 37 O LIG 1 2.389 -1.154 0.938 0.00 0.00 -0.454 OA ATOM 38 C LIG 1 2.354 -4.794 0.741 0.00 0.00 +0.132 A BRANCH 33 39 ATOM 39 C LIG 1 2.350 1.204 0.525 0.00 0.00 +0.018 A ATOM 40 C LIG 1 1.425 1.403 1.566 0.00 0.00 +0.015 A ATOM 41 C LIG 1 0.675 2.579 1.652 0.00 0.00 +0.049 A ATOM 42 C LIG 1 0.851 3.579 0.701 0.00 0.00 +0.159 A ATOM 43 C LIG 1 1.740 3.397 -0.354 0.00 0.00 +0.049 A ATOM 44 C LIG 1 2.487 2.218 -0.438 0.00 0.00 +0.015 A BRANCH 42 45 ATOM 45 O LIG 1 0.084 4.706 0.798 0.00 0.00 -0.325 OA BRANCH 45 46 ATOM 46 S LIG 1 0.794 6.119 1.211 0.00 0.00 +0.251 S ATOM 47 O LIG 1 1.763 6.472 0.195 0.00 0.00 -0.108 OA ATOM 48 O LIG 1 -0.236 7.047 1.619 0.00 0.00 -0.108 OA BRANCH 46 49 ATOM 49 O LIG 1 1.659 5.750 2.525 0.00 0.00 -0.222 OA ATOM 50 H LIG 1 2.503 5.356 2.228 0.00 0.00 +0.248 HD ENDBRANCH 46 49 ENDBRANCH 45 46 ENDBRANCH 42 45 ENDBRANCH 33 39 BRANCH 35 51 ATOM 51 O LIG 1 5.637 -4.288 -0.778 0.00 0.00 -0.506 OA ATOM 52 H LIG 1 5.760 -5.249 -0.845 0.00 0.00 +0.292 HD ENDBRANCH 35 51 BRANCH 38 53 ATOM 53 O LIG 1 1.610 -5.904 1.042 0.00 0.00 -0.506 OA ATOM 54 H LIG 1 1.081 -5.680 1.833 0.00 0.00 +0.292 HD ENDBRANCH 38 53 ENDBRANCH 3 28 BRANCH 4 55 ATOM 55 O LIG 1 0.854 -4.698 3.418 0.00 0.00 -0.506 OA ATOM 56 H LIG 1 0.543 -4.780 4.338 0.00 0.00 +0.292 HD ENDBRANCH 4 55 TORSDOF 14