REMARK Name = BDB044439 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.650 -0.911 -0.414 0.00 0.00 +0.102 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 -1.800 -1.475 -1.162 0.00 0.00 -0.308 N ATOM 3 H LIG 1 -1.580 -1.724 -2.124 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 -2.994 -1.996 -0.784 0.00 0.00 +0.234 C ATOM 5 O LIG 1 -3.661 -2.579 -1.649 0.00 0.00 -0.274 OA BRANCH 4 6 ATOM 6 C LIG 1 -3.472 -1.940 0.674 0.00 0.00 +0.165 C BRANCH 6 7 ATOM 7 N LIG 1 -4.937 -1.890 0.669 0.00 0.00 -0.302 N ATOM 8 H LIG 1 -5.399 -2.715 0.299 0.00 0.00 +0.150 HD ATOM 9 C LIG 1 -5.591 -0.683 0.541 0.00 0.00 +0.234 C ATOM 10 O LIG 1 -5.019 0.400 0.672 0.00 0.00 -0.274 OA BRANCH 9 11 ATOM 11 C LIG 1 -7.081 -0.794 0.173 0.00 0.00 +0.166 C BRANCH 11 12 ATOM 12 N LIG 1 -7.709 0.473 0.514 0.00 0.00 -0.269 N ATOM 13 H LIG 1 -7.181 1.330 0.392 0.00 0.00 +0.153 HD ATOM 14 C LIG 1 -8.877 0.567 1.199 0.00 0.00 +0.401 C ATOM 15 O LIG 1 -9.553 -0.380 1.565 0.00 0.00 -0.226 OA BRANCH 14 16 ATOM 16 O LIG 1 -9.152 1.875 1.407 0.00 0.00 -0.445 OA BRANCH 16 17 ATOM 17 C LIG 1 -10.381 2.273 2.067 0.00 0.00 +0.107 C ATOM 18 C LIG 1 -11.606 1.844 1.251 0.00 0.00 +0.055 C ATOM 19 C LIG 1 -10.440 1.755 3.509 0.00 0.00 +0.055 C ATOM 20 C LIG 1 -10.326 3.809 2.102 0.00 0.00 +0.055 C ENDBRANCH 16 17 ENDBRANCH 14 16 ENDBRANCH 11 12 BRANCH 11 21 ATOM 21 C LIG 1 -7.195 -1.109 -1.327 0.00 0.00 +0.067 C BRANCH 21 22 ATOM 22 C LIG 1 -8.604 -1.397 -1.785 0.00 0.00 -0.045 A ATOM 23 C LIG 1 -9.185 -2.652 -1.554 0.00 0.00 +0.004 A ATOM 24 C LIG 1 -10.489 -2.916 -1.979 0.00 0.00 +0.000 A ATOM 25 C LIG 1 -11.224 -1.930 -2.633 0.00 0.00 +0.000 A ATOM 26 C LIG 1 -10.658 -0.677 -2.864 0.00 0.00 +0.000 A ATOM 27 C LIG 1 -9.354 -0.410 -2.440 0.00 0.00 +0.004 A ENDBRANCH 21 22 ENDBRANCH 11 21 ENDBRANCH 9 11 ENDBRANCH 6 7 BRANCH 6 28 ATOM 28 C LIG 1 -2.931 -3.144 1.463 0.00 0.00 +0.086 C BRANCH 28 29 ATOM 29 C LIG 1 -3.604 -4.443 1.148 0.00 0.00 +0.038 A ATOM 30 N LIG 1 -3.525 -5.077 -0.071 0.00 0.00 -0.348 N ATOM 31 H LIG 1 -3.039 -4.747 -0.897 0.00 0.00 +0.166 HD ATOM 32 C LIG 1 -4.290 -6.204 0.002 0.00 0.00 +0.196 A ATOM 33 N LIG 1 -4.840 -6.339 1.187 0.00 0.00 -0.244 NA ATOM 34 C LIG 1 -4.417 -5.257 1.910 0.00 0.00 +0.133 A ENDBRANCH 28 29 ENDBRANCH 6 28 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 35 ATOM 35 C LIG 1 0.502 -0.745 -1.456 0.00 0.00 +0.143 C BRANCH 35 36 ATOM 36 O LIG 1 0.643 -2.007 -2.141 0.00 0.00 -0.389 OA ATOM 37 H LIG 1 1.267 -1.843 -2.882 0.00 0.00 +0.210 HD ENDBRANCH 35 36 BRANCH 35 38 ATOM 38 C LIG 1 1.855 -0.348 -0.867 0.00 0.00 +0.129 C BRANCH 38 39 ATOM 39 C LIG 1 2.849 -0.055 -1.972 0.00 0.00 +0.216 C ATOM 40 N LIG 1 3.984 0.582 -1.544 0.00 0.00 -0.304 N ATOM 41 H LIG 1 4.190 0.655 -0.549 0.00 0.00 +0.149 HD ATOM 42 O LIG 1 2.658 -0.376 -3.143 0.00 0.00 -0.276 OA BRANCH 40 43 ATOM 43 C LIG 1 5.084 0.912 -2.446 0.00 0.00 +0.159 C BRANCH 43 44 ATOM 44 C LIG 1 6.384 1.008 -1.620 0.00 0.00 +0.234 C ATOM 45 N LIG 1 7.523 1.220 -2.361 0.00 0.00 -0.311 N ATOM 46 H LIG 1 7.435 1.155 -3.368 0.00 0.00 +0.149 HD ATOM 47 O LIG 1 6.365 0.883 -0.397 0.00 0.00 -0.274 OA BRANCH 45 48 ATOM 48 C LIG 1 8.896 1.294 -1.856 0.00 0.00 +0.075 C ATOM 49 C LIG 1 9.152 2.433 -0.864 0.00 0.00 +0.037 C ATOM 50 C LIG 1 9.072 2.032 0.608 0.00 0.00 +0.086 C ATOM 51 N LIG 1 9.851 0.816 0.882 0.00 0.00 -0.298 NA ATOM 52 C LIG 1 9.308 -0.308 0.104 0.00 0.00 +0.086 C ATOM 53 C LIG 1 9.454 -0.052 -1.394 0.00 0.00 +0.037 C BRANCH 51 54 ATOM 54 C LIG 1 9.812 0.519 2.328 0.00 0.00 +0.119 C BRANCH 54 55 ATOM 55 C LIG 1 10.814 -0.535 2.753 0.00 0.00 -0.033 A ATOM 56 C LIG 1 12.181 -0.367 2.479 0.00 0.00 +0.005 A ATOM 57 C LIG 1 13.112 -1.323 2.889 0.00 0.00 +0.000 A ATOM 58 C LIG 1 12.688 -2.456 3.578 0.00 0.00 +0.000 A ATOM 59 C LIG 1 11.333 -2.635 3.857 0.00 0.00 +0.000 A ATOM 60 C LIG 1 10.400 -1.679 3.449 0.00 0.00 +0.005 A ENDBRANCH 54 55 ENDBRANCH 51 54 ENDBRANCH 45 48 ENDBRANCH 43 44 BRANCH 43 61 ATOM 61 C LIG 1 4.780 2.152 -3.307 0.00 0.00 +0.034 C BRANCH 61 62 ATOM 62 C LIG 1 4.263 3.409 -2.572 0.00 0.00 -0.015 C ATOM 63 C LIG 1 5.293 4.024 -1.627 0.00 0.00 +0.007 C ATOM 64 C LIG 1 3.832 4.460 -3.602 0.00 0.00 +0.007 C ENDBRANCH 61 62 ENDBRANCH 43 61 ENDBRANCH 40 43 ENDBRANCH 38 39 ENDBRANCH 35 38 ENDBRANCH 1 35 BRANCH 1 65 ATOM 65 C LIG 1 -1.006 0.432 0.267 0.00 0.00 +0.028 C BRANCH 65 67 ATOM 66 C LIG 1 -1.498 1.690 2.393 0.00 0.00 +0.007 C ATOM 67 C LIG 1 -0.860 0.427 1.809 0.00 0.00 -0.015 C ATOM 68 C LIG 1 0.592 0.329 2.274 0.00 0.00 +0.007 C ENDBRANCH 65 67 ENDBRANCH 1 65 TORSDOF 24