REMARK Name = BDB060460 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 P LIG 1 -1.138 0.487 0.839 0.00 0.00 +0.483 P ATOM 2 O LIG 1 -1.933 -0.365 1.767 0.00 0.00 -0.227 OA ENDROOT BRANCH 1 3 ATOM 3 O LIG 1 -0.386 1.711 1.545 0.00 0.00 -0.302 OA ATOM 4 H LIG 1 0.188 2.193 0.920 0.00 0.00 +0.222 HD ENDBRANCH 1 3 BRANCH 1 5 ATOM 5 O LIG 1 0.033 -0.209 0.038 0.00 0.00 -0.186 OA BRANCH 5 6 ATOM 6 P LIG 1 -0.148 -1.532 -0.818 0.00 0.00 +0.483 P ATOM 7 O LIG 1 -0.398 -2.781 -0.048 0.00 0.00 -0.227 OA BRANCH 6 8 ATOM 8 O LIG 1 -1.329 -1.187 -1.841 0.00 0.00 -0.302 OA ATOM 9 H LIG 1 -1.796 -2.007 -2.136 0.00 0.00 +0.222 HD ENDBRANCH 6 8 BRANCH 6 10 ATOM 10 O LIG 1 1.142 -1.582 -1.771 0.00 0.00 -0.286 OA BRANCH 10 11 ATOM 11 C LIG 1 1.410 -0.479 -2.625 0.00 0.00 +0.181 C BRANCH 11 13 ATOM 12 C LIG 1 3.688 -1.413 -3.086 0.00 0.00 +0.016 C ATOM 13 C LIG 1 2.925 -0.151 -2.638 0.00 0.00 +0.024 C ATOM 14 C LIG 1 3.145 0.971 -3.670 0.00 0.00 +0.016 C BRANCH 13 15 ATOM 15 C LIG 1 3.358 0.276 -1.206 0.00 0.00 +0.208 C BRANCH 15 16 ATOM 16 C LIG 1 4.864 0.555 -0.988 0.00 0.00 +0.242 C ATOM 17 N LIG 1 5.159 0.863 0.325 0.00 0.00 -0.313 N ATOM 18 H LIG 1 4.386 1.058 0.950 0.00 0.00 +0.149 HD ATOM 19 O LIG 1 5.713 0.518 -1.868 0.00 0.00 -0.273 OA BRANCH 17 20 ATOM 20 C LIG 1 6.503 1.225 0.746 0.00 0.00 +0.113 C BRANCH 20 21 ATOM 21 C LIG 1 7.434 0.020 0.797 0.00 0.00 +0.114 C BRANCH 21 22 ATOM 22 C LIG 1 8.812 0.413 1.272 0.00 0.00 +0.215 C ATOM 23 N LIG 1 9.730 -0.611 1.174 0.00 0.00 -0.314 N ATOM 24 H LIG 1 9.455 -1.480 0.729 0.00 0.00 +0.149 HD ATOM 25 O LIG 1 9.086 1.517 1.727 0.00 0.00 -0.276 OA BRANCH 23 26 ATOM 26 C LIG 1 11.128 -0.420 1.522 0.00 0.00 +0.114 C BRANCH 26 27 ATOM 27 C LIG 1 11.355 -0.385 3.034 0.00 0.00 +0.084 C BRANCH 27 28 ATOM 28 S LIG 1 13.126 -0.231 3.420 0.00 0.00 -0.177 S ATOM 29 H LIG 1 13.278 1.013 2.941 0.00 0.00 +0.102 HD ENDBRANCH 27 28 ENDBRANCH 26 27 ENDBRANCH 23 26 ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 17 20 ENDBRANCH 15 16 BRANCH 15 30 ATOM 30 O LIG 1 2.622 1.432 -0.767 0.00 0.00 -0.382 OA ATOM 31 H LIG 1 3.004 2.193 -1.247 0.00 0.00 +0.210 HD ENDBRANCH 15 30 ENDBRANCH 13 15 ENDBRANCH 11 13 ENDBRANCH 10 11 ENDBRANCH 6 10 ENDBRANCH 5 6 ENDBRANCH 1 5 BRANCH 1 32 ATOM 32 O LIG 1 -2.009 1.250 -0.273 0.00 0.00 -0.284 OA BRANCH 32 33 ATOM 33 C LIG 1 -3.314 1.673 0.082 0.00 0.00 +0.206 C BRANCH 33 34 ATOM 34 C LIG 1 -4.370 0.908 -0.728 0.00 0.00 +0.179 C ATOM 35 C LIG 1 -4.443 -0.592 -0.422 0.00 0.00 +0.194 C ATOM 36 C LIG 1 -5.512 -0.657 0.660 0.00 0.00 +0.196 C ATOM 37 C LIG 1 -6.479 0.422 0.169 0.00 0.00 +0.253 C ATOM 38 O LIG 1 -5.665 1.467 -0.409 0.00 0.00 -0.346 OA BRANCH 37 39 ATOM 39 N LIG 1 -7.300 0.991 1.216 0.00 0.00 -0.286 N ATOM 40 C LIG 1 -8.621 0.710 1.430 0.00 0.00 +0.167 A ATOM 41 C LIG 1 -8.970 1.475 2.532 0.00 0.00 +0.147 A ATOM 42 C LIG 1 -10.299 1.371 2.972 0.00 0.00 +0.147 A ATOM 43 N LIG 1 -11.133 0.534 2.316 0.00 0.00 -0.219 NA ATOM 44 C LIG 1 -10.654 -0.146 1.252 0.00 0.00 +0.225 A ATOM 45 N LIG 1 -7.890 2.202 2.991 0.00 0.00 -0.231 NA ATOM 46 N LIG 1 -9.414 -0.123 0.732 0.00 0.00 -0.216 NA ATOM 47 C LIG 1 -6.910 1.897 2.167 0.00 0.00 +0.203 A BRANCH 42 48 ATOM 48 N LIG 1 -10.797 2.073 4.063 0.00 0.00 -0.341 N ATOM 49 H LIG 1 -10.070 2.389 4.701 0.00 0.00 +0.144 HD ATOM 50 H LIG 1 -11.613 1.628 4.458 0.00 0.00 +0.144 HD ENDBRANCH 42 48 ENDBRANCH 37 39 BRANCH 36 51 ATOM 51 O LIG 1 -6.129 -1.933 0.771 0.00 0.00 -0.385 OA ATOM 52 H LIG 1 -5.434 -2.608 0.918 0.00 0.00 +0.210 HD ENDBRANCH 36 51 BRANCH 35 53 ATOM 53 O LIG 1 -4.901 -1.288 -1.589 0.00 0.00 -0.278 OA BRANCH 53 54 ATOM 54 P LIG 1 -4.502 -2.832 -1.693 0.00 0.00 +0.473 P ATOM 55 O LIG 1 -4.451 -3.635 -0.446 0.00 0.00 -0.228 OA BRANCH 54 56 ATOM 56 O LIG 1 -5.526 -3.392 -2.778 0.00 0.00 -0.303 OA ATOM 57 H LIG 1 -6.381 -3.615 -2.361 0.00 0.00 +0.222 HD ENDBRANCH 54 56 BRANCH 54 58 ATOM 58 O LIG 1 -3.170 -2.829 -2.583 0.00 0.00 -0.303 OA ATOM 59 H LIG 1 -3.444 -3.041 -3.501 0.00 0.00 +0.222 HD ENDBRANCH 54 58 ENDBRANCH 53 54 ENDBRANCH 35 53 ENDBRANCH 33 34 ENDBRANCH 32 33 ENDBRANCH 1 32 TORSDOF 26