REMARK Name = BDB054226 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 P LIG 1 -2.126 4.123 2.349 0.00 0.00 +0.483 P ATOM 2 O LIG 1 -1.057 4.324 3.370 0.00 0.00 -0.227 OA ENDROOT BRANCH 1 3 ATOM 3 O LIG 1 -3.148 5.359 2.346 0.00 0.00 -0.302 OA ATOM 4 H LIG 1 -2.858 6.032 2.990 0.00 0.00 +0.222 HD ENDBRANCH 1 3 BRANCH 1 5 ATOM 5 O LIG 1 -1.637 4.030 0.843 0.00 0.00 -0.186 OA BRANCH 5 6 ATOM 6 P LIG 1 -0.659 2.865 0.374 0.00 0.00 +0.483 P ATOM 7 O LIG 1 -1.136 1.472 0.636 0.00 0.00 -0.227 OA BRANCH 6 8 ATOM 8 O LIG 1 -0.461 3.176 -1.183 0.00 0.00 -0.302 OA ATOM 9 H LIG 1 0.217 2.550 -1.528 0.00 0.00 +0.222 HD ENDBRANCH 6 8 BRANCH 6 10 ATOM 10 O LIG 1 0.766 3.281 0.972 0.00 0.00 -0.286 OA BRANCH 10 11 ATOM 11 C LIG 1 1.500 2.342 1.728 0.00 0.00 +0.181 C BRANCH 11 13 ATOM 12 C LIG 1 3.595 2.911 0.446 0.00 0.00 +0.016 C ATOM 13 C LIG 1 2.713 1.752 0.955 0.00 0.00 +0.024 C ATOM 14 C LIG 1 3.528 0.926 1.974 0.00 0.00 +0.016 C BRANCH 13 15 ATOM 15 C LIG 1 2.219 0.863 -0.232 0.00 0.00 +0.208 C BRANCH 15 16 ATOM 16 C LIG 1 3.334 0.042 -0.915 0.00 0.00 +0.242 C ATOM 17 N LIG 1 3.659 -1.148 -0.311 0.00 0.00 -0.313 N ATOM 18 H LIG 1 3.008 -1.537 0.362 0.00 0.00 +0.149 HD ATOM 19 O LIG 1 3.872 0.455 -1.942 0.00 0.00 -0.273 OA BRANCH 17 20 ATOM 20 C LIG 1 4.622 -2.063 -0.903 0.00 0.00 +0.113 C BRANCH 20 21 ATOM 21 C LIG 1 6.054 -1.570 -0.752 0.00 0.00 +0.114 C BRANCH 21 22 ATOM 22 C LIG 1 7.047 -2.615 -1.197 0.00 0.00 +0.215 C ATOM 23 N LIG 1 8.331 -2.125 -1.323 0.00 0.00 -0.314 N ATOM 24 H LIG 1 8.445 -1.121 -1.412 0.00 0.00 +0.149 HD ATOM 25 O LIG 1 6.755 -3.792 -1.383 0.00 0.00 -0.276 OA BRANCH 23 26 ATOM 26 C LIG 1 9.407 -2.963 -1.825 0.00 0.00 +0.114 C BRANCH 26 27 ATOM 27 C LIG 1 9.362 -3.166 -3.341 0.00 0.00 +0.084 C BRANCH 27 28 ATOM 28 S LIG 1 9.613 -1.595 -4.234 0.00 0.00 -0.177 S ATOM 29 H LIG 1 10.887 -1.400 -3.856 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 1.606 1.663 -1.262 0.00 0.00 -0.382 OA ATOM 31 H LIG 1 2.322 1.800 -1.926 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 -3.085 2.872 2.624 0.00 0.00 -0.284 OA BRANCH 32 33 ATOM 33 C LIG 1 -4.125 2.591 1.703 0.00 0.00 +0.206 C BRANCH 33 34 ATOM 34 C LIG 1 -4.865 1.318 2.114 0.00 0.00 +0.179 C ATOM 35 C LIG 1 -3.961 0.090 2.247 0.00 0.00 +0.194 C ATOM 36 C LIG 1 -4.094 -0.576 0.887 0.00 0.00 +0.196 C ATOM 37 C LIG 1 -5.564 -0.288 0.567 0.00 0.00 +0.253 C ATOM 38 O LIG 1 -5.851 1.024 1.098 0.00 0.00 -0.346 OA BRANCH 37 39 ATOM 39 N LIG 1 -5.861 -0.292 -0.851 0.00 0.00 -0.286 N ATOM 40 C LIG 1 -6.594 -1.241 -1.512 0.00 0.00 +0.167 A ATOM 41 C LIG 1 -6.579 -0.838 -2.838 0.00 0.00 +0.147 A ATOM 42 C LIG 1 -7.263 -1.655 -3.750 0.00 0.00 +0.147 A ATOM 43 N LIG 1 -7.908 -2.747 -3.280 0.00 0.00 -0.219 NA ATOM 44 C LIG 1 -7.843 -3.015 -1.960 0.00 0.00 +0.225 A ATOM 45 N LIG 1 -5.876 0.341 -2.989 0.00 0.00 -0.231 NA ATOM 46 N LIG 1 -7.205 -2.321 -0.997 0.00 0.00 -0.216 NA ATOM 47 C LIG 1 -5.475 0.647 -1.772 0.00 0.00 +0.203 A BRANCH 42 48 ATOM 48 N LIG 1 -7.336 -1.380 -5.112 0.00 0.00 -0.341 N ATOM 49 H LIG 1 -8.157 -1.800 -5.526 0.00 0.00 +0.144 HD ATOM 50 H LIG 1 -7.168 -0.398 -5.319 0.00 0.00 +0.144 HD ENDBRANCH 42 48 ENDBRANCH 37 39 BRANCH 36 51 ATOM 51 O LIG 1 -3.799 -1.968 0.900 0.00 0.00 -0.385 OA ATOM 52 H LIG 1 -2.931 -2.102 1.337 0.00 0.00 +0.210 HD ENDBRANCH 36 51 BRANCH 35 53 ATOM 53 O LIG 1 -4.504 -0.779 3.246 0.00 0.00 -0.278 OA BRANCH 53 54 ATOM 54 P LIG 1 -3.452 -1.686 4.042 0.00 0.00 +0.473 P ATOM 55 O LIG 1 -2.379 -2.329 3.230 0.00 0.00 -0.228 OA BRANCH 54 56 ATOM 56 O LIG 1 -4.394 -2.690 4.845 0.00 0.00 -0.303 OA ATOM 57 H LIG 1 -4.817 -3.336 4.249 0.00 0.00 +0.222 HD ENDBRANCH 54 56 BRANCH 54 58 ATOM 58 O LIG 1 -2.940 -0.715 5.200 0.00 0.00 -0.303 OA ATOM 59 H LIG 1 -2.368 -1.184 5.832 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