REMARK Name = BDB043961 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 P LIG 1 -0.484 -3.515 -0.085 0.00 0.00 +0.222 P ATOM 2 O LIG 1 -0.507 -3.310 -1.572 0.00 0.00 -0.289 OA ENDROOT BRANCH 1 3 ATOM 3 O LIG 1 -1.330 -4.879 0.196 0.00 0.00 -0.342 OA ATOM 4 H LIG 1 -2.058 -4.957 -0.451 0.00 0.00 +0.218 HD ENDBRANCH 1 3 BRANCH 1 5 ATOM 5 C LIG 1 -1.384 -2.294 0.908 0.00 0.00 +0.160 C BRANCH 5 6 ATOM 6 N LIG 1 -2.797 -2.696 0.983 0.00 0.00 -0.302 N ATOM 7 H LIG 1 -2.993 -3.554 1.494 0.00 0.00 +0.150 HD ATOM 8 C LIG 1 -3.817 -2.084 0.291 0.00 0.00 +0.234 C ATOM 9 O LIG 1 -3.648 -1.180 -0.522 0.00 0.00 -0.274 OA BRANCH 8 10 ATOM 10 C LIG 1 -5.210 -2.619 0.667 0.00 0.00 +0.165 C BRANCH 10 11 ATOM 11 N LIG 1 -6.265 -1.743 0.166 0.00 0.00 -0.302 N ATOM 12 H LIG 1 -5.987 -1.002 -0.485 0.00 0.00 +0.150 HD ATOM 13 C LIG 1 -7.501 -1.705 0.763 0.00 0.00 +0.234 C ATOM 14 O LIG 1 -7.839 -2.537 1.609 0.00 0.00 -0.274 OA BRANCH 13 15 ATOM 15 C LIG 1 -8.486 -0.625 0.270 0.00 0.00 +0.166 C BRANCH 15 16 ATOM 16 N LIG 1 -7.925 0.721 0.374 0.00 0.00 -0.269 N ATOM 17 H LIG 1 -8.304 1.357 1.061 0.00 0.00 +0.153 HD ATOM 18 C LIG 1 -6.968 1.241 -0.433 0.00 0.00 +0.401 C ATOM 19 O LIG 1 -6.409 0.624 -1.325 0.00 0.00 -0.226 OA BRANCH 18 20 ATOM 20 O LIG 1 -6.720 2.514 -0.061 0.00 0.00 -0.446 OA BRANCH 20 21 ATOM 21 C LIG 1 -5.626 3.152 -0.731 0.00 0.00 +0.269 C BRANCH 21 22 ATOM 22 C LIG 1 -4.410 3.108 0.157 0.00 0.00 -0.010 A ATOM 23 C LIG 1 -3.416 2.136 -0.040 0.00 0.00 +0.007 A ATOM 24 C LIG 1 -2.305 2.081 0.801 0.00 0.00 +0.000 A ATOM 25 C LIG 1 -2.176 2.987 1.851 0.00 0.00 +0.000 A ATOM 26 C LIG 1 -3.162 3.950 2.062 0.00 0.00 +0.000 A ATOM 27 C LIG 1 -4.275 4.008 1.223 0.00 0.00 +0.007 A ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 18 20 ENDBRANCH 15 16 BRANCH 15 28 ATOM 28 C LIG 1 -9.052 -1.000 -1.109 0.00 0.00 +0.067 C BRANCH 28 29 ATOM 29 C LIG 1 -10.260 -0.170 -1.481 0.00 0.00 -0.045 A ATOM 30 C LIG 1 -11.522 -0.483 -0.959 0.00 0.00 +0.004 A ATOM 31 C LIG 1 -12.633 0.299 -1.275 0.00 0.00 +0.000 A ATOM 32 C LIG 1 -12.493 1.401 -2.116 0.00 0.00 +0.000 A ATOM 33 C LIG 1 -11.243 1.719 -2.644 0.00 0.00 +0.000 A ATOM 34 C LIG 1 -10.132 0.936 -2.332 0.00 0.00 +0.004 A ENDBRANCH 28 29 ENDBRANCH 15 28 ENDBRANCH 13 15 ENDBRANCH 10 11 BRANCH 10 35 ATOM 35 C LIG 1 -5.393 -4.074 0.195 0.00 0.00 +0.086 C BRANCH 35 36 ATOM 36 C LIG 1 -5.515 -5.015 1.349 0.00 0.00 +0.038 A ATOM 37 N LIG 1 -6.582 -4.970 2.217 0.00 0.00 -0.348 N ATOM 38 H LIG 1 -7.355 -4.309 2.177 0.00 0.00 +0.166 HD ATOM 39 C LIG 1 -6.371 -5.918 3.174 0.00 0.00 +0.196 A ATOM 40 N LIG 1 -5.248 -6.569 2.972 0.00 0.00 -0.244 NA ATOM 41 C LIG 1 -4.714 -6.026 1.832 0.00 0.00 +0.133 A ENDBRANCH 35 36 ENDBRANCH 10 35 ENDBRANCH 8 10 ENDBRANCH 5 6 BRANCH 5 42 ATOM 42 C LIG 1 -0.880 -1.919 2.319 0.00 0.00 +0.035 C BRANCH 42 43 ATOM 43 C LIG 1 -1.400 -2.711 3.539 0.00 0.00 -0.015 C ATOM 44 C LIG 1 -0.926 -2.024 4.827 0.00 0.00 +0.007 C ATOM 45 C LIG 1 -0.958 -4.170 3.560 0.00 0.00 +0.007 C ENDBRANCH 42 43 ENDBRANCH 5 42 ENDBRANCH 1 5 BRANCH 1 46 ATOM 46 C LIG 1 1.119 -3.957 0.565 0.00 0.00 +0.112 C BRANCH 46 47 ATOM 47 C LIG 1 2.365 -3.337 -0.113 0.00 0.00 +0.087 C BRANCH 47 50 ATOM 48 N LIG 1 3.394 -1.101 -0.374 0.00 0.00 -0.303 N ATOM 49 H LIG 1 4.165 -1.562 -0.844 0.00 0.00 +0.149 HD ATOM 50 C LIG 1 2.285 -1.808 -0.017 0.00 0.00 +0.217 C ATOM 51 O LIG 1 1.247 -1.236 0.309 0.00 0.00 -0.275 OA BRANCH 48 52 ATOM 52 C LIG 1 3.470 0.368 -0.376 0.00 0.00 +0.162 C BRANCH 52 53 ATOM 53 C LIG 1 4.769 0.712 -1.143 0.00 0.00 +0.234 C ATOM 54 N LIG 1 4.894 2.007 -1.580 0.00 0.00 -0.301 N ATOM 55 H LIG 1 4.083 2.621 -1.561 0.00 0.00 +0.150 HD ATOM 56 O LIG 1 5.637 -0.138 -1.358 0.00 0.00 -0.274 OA BRANCH 54 57 ATOM 57 C LIG 1 6.032 2.451 -2.394 0.00 0.00 +0.182 C BRANCH 57 58 ATOM 58 C LIG 1 5.512 3.475 -3.411 0.00 0.00 +0.328 C ATOM 59 O LIG 1 4.426 4.033 -3.317 0.00 0.00 -0.249 OA BRANCH 58 60 ATOM 60 O LIG 1 6.442 3.683 -4.380 0.00 0.00 -0.458 OA BRANCH 60 61 ATOM 61 C LIG 1 6.223 4.659 -5.432 0.00 0.00 +0.105 C ATOM 62 C LIG 1 5.029 4.270 -6.309 0.00 0.00 +0.055 C ATOM 63 C LIG 1 7.507 4.608 -6.281 0.00 0.00 +0.055 C ATOM 64 C LIG 1 6.081 6.072 -4.853 0.00 0.00 +0.055 C ENDBRANCH 60 61 ENDBRANCH 58 60 ENDBRANCH 57 58 BRANCH 57 65 ATOM 65 C LIG 1 7.135 3.098 -1.541 0.00 0.00 +0.035 C BRANCH 65 66 ATOM 66 C LIG 1 7.804 2.112 -0.582 0.00 0.00 +0.023 C BRANCH 66 67 ATOM 67 C LIG 1 8.952 2.758 0.189 0.00 0.00 +0.115 C BRANCH 67 68 ATOM 68 N LIG 1 9.513 1.814 1.130 0.00 0.00 -0.356 N ATOM 69 H LIG 1 10.189 1.165 0.747 0.00 0.00 +0.162 HD BRANCH 68 70 ATOM 70 C LIG 1 8.975 1.458 2.312 0.00 0.00 +0.188 C ATOM 71 N LIG 1 8.112 2.094 3.012 0.00 0.00 -0.269 NA ATOM 72 H LIG 1 7.889 2.973 2.550 0.00 0.00 +0.190 HD BRANCH 70 73 ATOM 73 N LIG 1 9.461 0.288 2.770 0.00 0.00 -0.370 N ATOM 74 H LIG 1 9.398 -0.465 2.099 0.00 0.00 +0.159 HD ATOM 75 H LIG 1 8.962 0.035 3.617 0.00 0.00 +0.159 HD ENDBRANCH 70 73 ENDBRANCH 68 70 ENDBRANCH 67 68 ENDBRANCH 66 67 ENDBRANCH 65 66 ENDBRANCH 57 65 ENDBRANCH 54 57 ENDBRANCH 52 53 BRANCH 52 76 ATOM 76 C LIG 1 3.390 0.955 1.063 0.00 0.00 +0.015 C ATOM 77 C LIG 1 4.593 0.577 1.931 0.00 0.00 +0.010 C BRANCH 76 79 ATOM 78 C LIG 1 4.183 3.421 1.404 0.00 0.00 +0.004 C ATOM 79 C LIG 1 3.044 2.462 1.093 0.00 0.00 +0.002 C ENDBRANCH 76 79 ENDBRANCH 52 76 ENDBRANCH 48 52 ENDBRANCH 47 50 BRANCH 47 80 ATOM 80 C LIG 1 3.634 -4.032 0.469 0.00 0.00 -0.005 C ATOM 81 C LIG 1 3.916 -3.687 1.934 0.00 0.00 +0.008 C ATOM 82 C LIG 1 4.905 -3.853 -0.364 0.00 0.00 +0.008 C ENDBRANCH 47 80 ENDBRANCH 46 47 ENDBRANCH 1 46 TORSDOF 34