REMARK Name = BDB043973 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.508 0.517 -0.540 0.00 0.00 -0.308 N ATOM 2 H LIG 1 -1.107 1.172 -1.035 0.00 0.00 +0.149 HD ATOM 3 C LIG 1 -0.994 -0.042 0.620 0.00 0.00 +0.234 C ATOM 4 O LIG 1 -0.647 -1.135 1.063 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 -2.019 0.841 1.353 0.00 0.00 +0.165 C BRANCH 5 6 ATOM 6 N LIG 1 -3.206 0.025 1.608 0.00 0.00 -0.302 N ATOM 7 H LIG 1 -3.061 -0.793 2.189 0.00 0.00 +0.150 HD ATOM 8 C LIG 1 -4.235 -0.008 0.687 0.00 0.00 +0.234 C ATOM 9 O LIG 1 -4.229 0.696 -0.322 0.00 0.00 -0.274 OA BRANCH 8 10 ATOM 10 C LIG 1 -5.401 -0.954 1.051 0.00 0.00 +0.166 C BRANCH 10 11 ATOM 11 N LIG 1 -6.558 -0.622 0.230 0.00 0.00 -0.269 N ATOM 12 H LIG 1 -6.459 -0.727 -0.772 0.00 0.00 +0.153 HD ATOM 13 C LIG 1 -7.394 0.395 0.577 0.00 0.00 +0.401 C ATOM 14 O LIG 1 -7.418 0.943 1.669 0.00 0.00 -0.226 OA BRANCH 13 15 ATOM 15 O LIG 1 -8.168 0.706 -0.487 0.00 0.00 -0.446 OA BRANCH 15 16 ATOM 16 C LIG 1 -9.088 1.784 -0.285 0.00 0.00 +0.269 C BRANCH 16 17 ATOM 17 C LIG 1 -10.420 1.255 0.180 0.00 0.00 -0.010 A ATOM 18 C LIG 1 -10.823 1.416 1.513 0.00 0.00 +0.007 A ATOM 19 C LIG 1 -12.055 0.923 1.945 0.00 0.00 +0.000 A ATOM 20 C LIG 1 -12.892 0.256 1.052 0.00 0.00 +0.000 A ATOM 21 C LIG 1 -12.495 0.077 -0.272 0.00 0.00 +0.000 A ATOM 22 C LIG 1 -11.264 0.570 -0.707 0.00 0.00 +0.007 A ENDBRANCH 16 17 ENDBRANCH 15 16 ENDBRANCH 13 15 ENDBRANCH 10 11 BRANCH 10 23 ATOM 23 C LIG 1 -5.020 -2.440 0.955 0.00 0.00 +0.067 C BRANCH 23 24 ATOM 24 C LIG 1 -4.763 -2.952 -0.444 0.00 0.00 -0.045 A ATOM 25 C LIG 1 -5.822 -3.436 -1.227 0.00 0.00 +0.004 A ATOM 26 C LIG 1 -5.593 -3.901 -2.522 0.00 0.00 +0.000 A ATOM 27 C LIG 1 -4.303 -3.893 -3.046 0.00 0.00 +0.000 A ATOM 28 C LIG 1 -3.243 -3.421 -2.275 0.00 0.00 +0.000 A ATOM 29 C LIG 1 -3.470 -2.951 -0.980 0.00 0.00 +0.004 A ENDBRANCH 23 24 ENDBRANCH 10 23 ENDBRANCH 8 10 ENDBRANCH 5 6 BRANCH 5 30 ATOM 30 C LIG 1 -1.420 1.347 2.676 0.00 0.00 +0.086 C BRANCH 30 31 ATOM 31 C LIG 1 -0.258 2.260 2.476 0.00 0.00 +0.038 A ATOM 32 N LIG 1 -0.364 3.620 2.329 0.00 0.00 -0.348 N ATOM 33 H LIG 1 -1.213 4.169 2.361 0.00 0.00 +0.166 HD ATOM 34 C LIG 1 0.896 4.109 2.120 0.00 0.00 +0.196 A ATOM 35 N LIG 1 1.796 3.150 2.124 0.00 0.00 -0.244 NA ATOM 36 C LIG 1 1.091 1.999 2.381 0.00 0.00 +0.133 A ENDBRANCH 30 31 ENDBRANCH 5 30 ENDBRANCH 3 5 BRANCH 1 37 ATOM 37 C LIG 1 0.560 -0.072 -1.364 0.00 0.00 +0.102 C BRANCH 37 38 ATOM 38 C LIG 1 1.110 1.040 -2.297 0.00 0.00 +0.143 C BRANCH 38 39 ATOM 39 O LIG 1 0.013 1.587 -3.054 0.00 0.00 -0.389 OA ATOM 40 H LIG 1 0.397 2.037 -3.827 0.00 0.00 +0.210 HD ENDBRANCH 38 39 BRANCH 38 41 ATOM 41 C LIG 1 1.775 2.188 -1.529 0.00 0.00 +0.129 C BRANCH 41 44 ATOM 42 N LIG 1 3.640 2.470 0.001 0.00 0.00 -0.303 N ATOM 43 H LIG 1 2.923 2.729 0.686 0.00 0.00 +0.149 HD ATOM 44 C LIG 1 3.195 1.847 -1.142 0.00 0.00 +0.216 C ATOM 45 O LIG 1 3.921 1.133 -1.827 0.00 0.00 -0.276 OA BRANCH 42 46 ATOM 46 C LIG 1 4.953 2.131 0.548 0.00 0.00 +0.160 C BRANCH 46 47 ATOM 47 P LIG 1 4.903 0.395 1.117 0.00 0.00 +0.223 P ATOM 48 O LIG 1 3.532 -0.171 1.339 0.00 0.00 -0.289 OA BRANCH 47 49 ATOM 49 O LIG 1 5.709 0.387 2.520 0.00 0.00 -0.342 OA ATOM 50 H LIG 1 5.133 0.621 3.278 0.00 0.00 +0.218 HD ENDBRANCH 47 49 BRANCH 47 51 ATOM 51 C LIG 1 5.962 -0.567 0.046 0.00 0.00 +0.114 C BRANCH 51 52 ATOM 52 C LIG 1 5.707 -2.081 0.091 0.00 0.00 +0.110 C BRANCH 52 53 ATOM 53 C LIG 1 6.022 -2.744 1.454 0.00 0.00 -0.003 C ATOM 54 C LIG 1 5.557 -4.204 1.491 0.00 0.00 +0.008 C ATOM 55 C LIG 1 7.494 -2.663 1.867 0.00 0.00 +0.008 C ENDBRANCH 52 53 BRANCH 52 56 ATOM 56 C LIG 1 6.402 -2.778 -1.068 0.00 0.00 +0.311 C ATOM 57 O LIG 1 5.909 -3.705 -1.699 0.00 0.00 -0.251 OA BRANCH 56 59 ATOM 58 C LIG 1 8.355 -2.906 -2.354 0.00 0.00 +0.280 C ATOM 59 O LIG 1 7.648 -2.273 -1.287 0.00 0.00 -0.468 OA ENDBRANCH 56 59 ENDBRANCH 52 56 ENDBRANCH 51 52 ENDBRANCH 47 51 ENDBRANCH 46 47 BRANCH 46 60 ATOM 60 C LIG 1 5.354 3.127 1.644 0.00 0.00 +0.035 C BRANCH 60 61 ATOM 61 C LIG 1 5.352 4.609 1.220 0.00 0.00 -0.015 C ATOM 62 C LIG 1 5.705 5.489 2.422 0.00 0.00 +0.007 C ATOM 63 C LIG 1 6.323 4.890 0.073 0.00 0.00 +0.007 C ENDBRANCH 60 61 ENDBRANCH 46 60 ENDBRANCH 42 46 ENDBRANCH 41 44 ENDBRANCH 38 41 ENDBRANCH 37 38 BRANCH 37 64 ATOM 64 C LIG 1 -0.006 -1.294 -2.124 0.00 0.00 +0.028 C BRANCH 64 65 ATOM 65 C LIG 1 0.958 -2.178 -2.948 0.00 0.00 -0.015 C ATOM 66 C LIG 1 1.089 -1.732 -4.405 0.00 0.00 +0.007 C ATOM 67 C LIG 1 2.327 -2.369 -2.301 0.00 0.00 +0.007 C ENDBRANCH 64 65 ENDBRANCH 37 64 ENDBRANCH 1 37 TORSDOF 28