REMARK Name = BDB060462 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 P LIG 1 -1.562 -1.869 1.006 0.00 0.00 +0.483 P ATOM 2 O LIG 1 -2.784 -2.430 1.675 0.00 0.00 -0.227 OA ENDROOT BRANCH 1 3 ATOM 3 O LIG 1 -0.797 -3.008 0.184 0.00 0.00 -0.302 OA ATOM 4 H LIG 1 -1.217 -3.880 0.292 0.00 0.00 +0.222 HD ENDBRANCH 1 3 BRANCH 1 5 ATOM 5 O LIG 1 -1.860 -0.763 -0.108 0.00 0.00 -0.284 OA BRANCH 5 6 ATOM 6 C LIG 1 -2.717 0.323 0.202 0.00 0.00 +0.206 C BRANCH 6 7 ATOM 7 C LIG 1 -3.910 0.338 -0.753 0.00 0.00 +0.179 C ATOM 8 C LIG 1 -4.933 -0.756 -0.485 0.00 0.00 +0.194 C ATOM 9 C LIG 1 -6.108 -0.262 -1.318 0.00 0.00 +0.196 C ATOM 10 C LIG 1 -6.004 1.262 -1.118 0.00 0.00 +0.253 C ATOM 11 O LIG 1 -4.672 1.554 -0.620 0.00 0.00 -0.346 OA BRANCH 10 12 ATOM 12 N LIG 1 -6.994 1.772 -0.191 0.00 0.00 -0.286 N ATOM 13 C LIG 1 -8.304 1.996 -0.513 0.00 0.00 +0.167 A ATOM 14 C LIG 1 -8.888 2.442 0.661 0.00 0.00 +0.147 A ATOM 15 C LIG 1 -10.255 2.759 0.600 0.00 0.00 +0.147 A ATOM 16 N LIG 1 -10.903 2.595 -0.578 0.00 0.00 -0.219 NA ATOM 17 C LIG 1 -10.201 2.150 -1.643 0.00 0.00 +0.225 A ATOM 18 N LIG 1 -7.966 2.461 1.690 0.00 0.00 -0.231 NA ATOM 19 N LIG 1 -8.895 1.814 -1.706 0.00 0.00 -0.216 NA ATOM 20 C LIG 1 -6.836 2.070 1.137 0.00 0.00 +0.203 A BRANCH 15 21 ATOM 21 N LIG 1 -10.980 3.216 1.695 0.00 0.00 -0.341 N ATOM 22 H LIG 1 -11.970 3.041 1.595 0.00 0.00 +0.144 HD ATOM 23 H LIG 1 -10.547 2.996 2.586 0.00 0.00 +0.144 HD ENDBRANCH 15 21 ENDBRANCH 10 12 BRANCH 9 24 ATOM 24 O LIG 1 -5.922 -0.592 -2.700 0.00 0.00 -0.385 OA ATOM 25 H LIG 1 -6.798 -0.536 -3.128 0.00 0.00 +0.210 HD ENDBRANCH 9 24 BRANCH 8 26 ATOM 26 O LIG 1 -4.458 -2.035 -0.830 0.00 0.00 -0.278 OA BRANCH 26 27 ATOM 27 P LIG 1 -5.110 -3.332 -0.164 0.00 0.00 +0.473 P ATOM 28 O LIG 1 -4.411 -4.620 -0.418 0.00 0.00 -0.228 OA BRANCH 27 29 ATOM 29 O LIG 1 -5.250 -2.968 1.383 0.00 0.00 -0.303 OA ATOM 30 H LIG 1 -4.343 -2.942 1.788 0.00 0.00 +0.222 HD ENDBRANCH 27 29 BRANCH 27 31 ATOM 31 O LIG 1 -6.634 -3.306 -0.639 0.00 0.00 -0.303 OA ATOM 32 H LIG 1 -7.049 -4.172 -0.471 0.00 0.00 +0.222 HD ENDBRANCH 27 31 ENDBRANCH 26 27 ENDBRANCH 8 26 ENDBRANCH 6 7 ENDBRANCH 5 6 ENDBRANCH 1 5 BRANCH 1 33 ATOM 33 O LIG 1 -0.474 -1.287 1.996 0.00 0.00 -0.186 OA BRANCH 33 34 ATOM 34 P LIG 1 0.817 -0.470 1.571 0.00 0.00 +0.483 P ATOM 35 O LIG 1 0.588 0.846 0.905 0.00 0.00 -0.227 OA BRANCH 34 36 ATOM 36 O LIG 1 1.608 -0.352 2.958 0.00 0.00 -0.302 OA ATOM 37 H LIG 1 2.493 0.066 2.824 0.00 0.00 +0.222 HD ENDBRANCH 34 36 BRANCH 34 38 ATOM 38 O LIG 1 1.734 -1.535 0.797 0.00 0.00 -0.286 OA BRANCH 38 39 ATOM 39 C LIG 1 2.501 -1.076 -0.306 0.00 0.00 +0.181 C BRANCH 39 40 ATOM 40 C LIG 1 3.811 -1.888 -0.445 0.00 0.00 +0.024 C ATOM 41 C LIG 1 4.648 -1.268 -1.580 0.00 0.00 +0.016 C ATOM 42 C LIG 1 3.462 -3.335 -0.847 0.00 0.00 +0.016 C BRANCH 40 43 ATOM 43 C LIG 1 4.624 -1.907 0.886 0.00 0.00 +0.208 C BRANCH 43 46 ATOM 44 N LIG 1 6.059 0.078 1.140 0.00 0.00 -0.313 N ATOM 45 H LIG 1 6.574 -0.323 0.361 0.00 0.00 +0.149 HD ATOM 46 C LIG 1 4.845 -0.487 1.459 0.00 0.00 +0.242 C ATOM 47 O LIG 1 3.991 0.087 2.138 0.00 0.00 -0.273 OA BRANCH 44 48 ATOM 48 C LIG 1 6.354 1.472 1.415 0.00 0.00 +0.113 C BRANCH 48 49 ATOM 49 C LIG 1 7.852 1.740 1.513 0.00 0.00 +0.114 C BRANCH 49 52 ATOM 50 N LIG 1 9.876 1.896 0.197 0.00 0.00 -0.316 N ATOM 51 H LIG 1 10.222 2.444 0.974 0.00 0.00 +0.149 HD ATOM 52 C LIG 1 8.571 1.454 0.210 0.00 0.00 +0.215 C ATOM 53 O LIG 1 8.049 0.850 -0.725 0.00 0.00 -0.276 OA BRANCH 50 55 ATOM 54 C LIG 1 10.485 2.901 -1.959 0.00 0.00 +0.024 C ATOM 55 C LIG 1 10.717 1.768 -0.975 0.00 0.00 +0.101 C ENDBRANCH 50 55 ENDBRANCH 49 52 ENDBRANCH 48 49 ENDBRANCH 44 48 ENDBRANCH 43 46 BRANCH 43 56 ATOM 56 O LIG 1 3.993 -2.722 1.874 0.00 0.00 -0.382 OA ATOM 57 H LIG 1 3.080 -2.379 1.987 0.00 0.00 +0.210 HD ENDBRANCH 43 56 ENDBRANCH 40 43 ENDBRANCH 39 40 ENDBRANCH 38 39 ENDBRANCH 34 38 ENDBRANCH 33 34 ENDBRANCH 1 33 TORSDOF 24