REMARK Name = BDB060461 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 1.682 -1.994 -1.641 0.00 0.00 -0.186 OA ENDROOT BRANCH 1 2 ATOM 2 P LIG 1 0.925 -0.692 -1.149 0.00 0.00 +0.483 P ATOM 3 O LIG 1 1.567 0.052 -0.025 0.00 0.00 -0.227 OA BRANCH 2 4 ATOM 4 O LIG 1 0.885 0.204 -2.479 0.00 0.00 -0.302 OA ATOM 5 H LIG 1 1.657 0.793 -2.528 0.00 0.00 +0.222 HD ENDBRANCH 2 4 BRANCH 2 6 ATOM 6 O LIG 1 -0.607 -1.107 -0.956 0.00 0.00 -0.286 OA BRANCH 6 7 ATOM 7 C LIG 1 -1.512 -0.092 -0.537 0.00 0.00 +0.181 C BRANCH 7 9 ATOM 8 C LIG 1 -3.171 -1.021 -2.189 0.00 0.00 +0.016 C ATOM 9 C LIG 1 -2.976 -0.563 -0.723 0.00 0.00 +0.024 C ATOM 10 C LIG 1 -3.247 -1.777 0.191 0.00 0.00 +0.016 C BRANCH 9 11 ATOM 11 C LIG 1 -3.992 0.578 -0.420 0.00 0.00 +0.208 C BRANCH 11 12 ATOM 12 C LIG 1 -3.907 1.131 1.013 0.00 0.00 +0.242 C ATOM 13 N LIG 1 -4.892 0.865 1.920 0.00 0.00 -0.313 N ATOM 14 H LIG 1 -4.735 1.314 2.816 0.00 0.00 +0.149 HD ATOM 15 O LIG 1 -2.960 1.849 1.352 0.00 0.00 -0.273 OA BRANCH 13 16 ATOM 16 C LIG 1 -6.176 0.222 1.700 0.00 0.00 +0.113 C BRANCH 16 17 ATOM 17 C LIG 1 -7.175 1.155 1.024 0.00 0.00 +0.114 C BRANCH 17 18 ATOM 18 C LIG 1 -8.504 0.467 0.810 0.00 0.00 +0.215 C ATOM 19 N LIG 1 -9.415 1.246 0.133 0.00 0.00 -0.314 N ATOM 20 H LIG 1 -9.178 2.201 -0.106 0.00 0.00 +0.149 HD ATOM 21 O LIG 1 -8.750 -0.669 1.200 0.00 0.00 -0.276 OA BRANCH 19 22 ATOM 22 C LIG 1 -10.761 0.780 -0.161 0.00 0.00 +0.114 C BRANCH 22 23 ATOM 23 C LIG 1 -11.707 0.812 1.047 0.00 0.00 +0.084 C BRANCH 23 24 ATOM 24 S LIG 1 -11.912 2.502 1.697 0.00 0.00 -0.177 S ATOM 25 H LIG 1 -10.680 2.598 2.220 0.00 0.00 +0.102 HD ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 19 22 ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 13 16 ENDBRANCH 11 12 BRANCH 11 26 ATOM 26 O LIG 1 -3.798 1.690 -1.310 0.00 0.00 -0.382 OA ATOM 27 H LIG 1 -3.093 2.245 -0.921 0.00 0.00 +0.210 HD ENDBRANCH 11 26 ENDBRANCH 9 11 ENDBRANCH 7 9 ENDBRANCH 6 7 ENDBRANCH 2 6 ENDBRANCH 1 2 BRANCH 1 28 ATOM 28 P LIG 1 1.939 -3.260 -0.724 0.00 0.00 +0.483 P ATOM 29 O LIG 1 1.022 -3.482 0.429 0.00 0.00 -0.227 OA BRANCH 28 30 ATOM 30 O LIG 1 1.873 -4.470 -1.777 0.00 0.00 -0.302 OA ATOM 31 H LIG 1 1.819 -5.328 -1.317 0.00 0.00 +0.222 HD ENDBRANCH 28 30 BRANCH 28 32 ATOM 32 O LIG 1 3.508 -3.250 -0.376 0.00 0.00 -0.284 OA BRANCH 32 33 ATOM 33 C LIG 1 3.963 -2.413 0.681 0.00 0.00 +0.206 C BRANCH 33 34 ATOM 34 C LIG 1 4.498 -1.107 0.111 0.00 0.00 +0.178 C ATOM 35 C LIG 1 4.755 -0.046 1.170 0.00 0.00 +0.178 C ATOM 36 C LIG 1 5.541 0.967 0.352 0.00 0.00 +0.195 C ATOM 37 C LIG 1 6.418 0.039 -0.518 0.00 0.00 +0.253 C ATOM 38 O LIG 1 5.777 -1.267 -0.539 0.00 0.00 -0.346 OA BRANCH 37 39 ATOM 39 N LIG 1 7.779 -0.094 -0.038 0.00 0.00 -0.286 N ATOM 40 C LIG 1 8.684 0.932 -0.001 0.00 0.00 +0.167 A ATOM 41 C LIG 1 9.843 0.369 0.504 0.00 0.00 +0.147 A ATOM 42 C LIG 1 10.946 1.226 0.653 0.00 0.00 +0.147 A ATOM 43 N LIG 1 10.807 2.521 0.286 0.00 0.00 -0.219 NA ATOM 44 C LIG 1 9.610 2.934 -0.184 0.00 0.00 +0.225 A ATOM 45 N LIG 1 9.663 -0.974 0.755 0.00 0.00 -0.231 NA ATOM 46 N LIG 1 8.484 2.209 -0.366 0.00 0.00 -0.216 NA ATOM 47 C LIG 1 8.414 -1.218 0.408 0.00 0.00 +0.203 A BRANCH 42 48 ATOM 48 N LIG 1 12.176 0.807 1.141 0.00 0.00 -0.341 N ATOM 49 H LIG 1 12.313 -0.195 1.087 0.00 0.00 +0.144 HD ATOM 50 H LIG 1 12.936 1.404 0.845 0.00 0.00 +0.144 HD ENDBRANCH 42 48 ENDBRANCH 37 39 BRANCH 36 51 ATOM 51 O LIG 1 4.640 1.724 -0.483 0.00 0.00 -0.385 OA ATOM 52 H LIG 1 5.140 2.506 -0.794 0.00 0.00 +0.210 HD ENDBRANCH 36 51 BRANCH 35 53 ATOM 53 O LIG 1 3.591 0.480 1.776 0.00 0.00 -0.386 OA ATOM 54 H LIG 1 2.953 0.718 1.063 0.00 0.00 +0.210 HD ENDBRANCH 35 53 ENDBRANCH 33 34 ENDBRANCH 32 33 ENDBRANCH 28 32 ENDBRANCH 1 28 TORSDOF 23