REMARK Name = BDB054985 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.573 -0.120 -0.704 0.00 0.00 +0.000 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 0.829 -0.658 -0.398 0.00 0.00 +0.000 C BRANCH 2 3 ATOM 3 C LIG 1 1.935 0.367 -0.666 0.00 0.00 +0.000 C BRANCH 3 4 ATOM 4 C LIG 1 2.022 1.437 0.421 0.00 0.00 +0.000 C BRANCH 4 5 ATOM 5 C LIG 1 3.104 2.498 0.186 0.00 0.00 +0.009 C BRANCH 5 6 ATOM 6 C LIG 1 4.532 1.946 0.168 0.00 0.00 +0.096 C BRANCH 6 7 ATOM 7 C LIG 1 5.085 1.709 -1.233 0.00 0.00 +0.216 C ATOM 8 N LIG 1 6.439 1.377 -1.337 0.00 0.00 -0.299 N ATOM 9 C LIG 1 7.264 0.925 -0.207 0.00 0.00 +0.139 C ATOM 10 C LIG 1 7.510 -0.593 -0.245 0.00 0.00 +0.176 C ATOM 11 C LIG 1 9.023 -0.825 -0.265 0.00 0.00 +0.238 C ATOM 12 O LIG 1 9.607 -1.203 0.758 0.00 0.00 -0.273 OA ATOM 13 N LIG 1 9.705 -0.539 -1.429 0.00 0.00 -0.285 N ATOM 14 C LIG 1 9.172 -0.194 -2.757 0.00 0.00 +0.078 C ATOM 15 C LIG 1 10.430 -0.186 -3.656 0.00 0.00 +0.025 C ATOM 16 C LIG 1 11.429 -1.071 -2.929 0.00 0.00 +0.034 C ATOM 17 C LIG 1 8.473 1.176 -2.881 0.00 0.00 +0.041 C ATOM 18 C LIG 1 11.148 -0.770 -1.466 0.00 0.00 +0.162 C ATOM 19 C LIG 1 6.952 1.174 -2.693 0.00 0.00 +0.109 C ATOM 20 O LIG 1 4.381 1.828 -2.233 0.00 0.00 -0.276 OA BRANCH 18 21 ATOM 21 C LIG 1 11.904 0.481 -0.960 0.00 0.00 +0.234 C ATOM 22 N LIG 1 13.274 0.322 -0.900 0.00 0.00 -0.303 N ATOM 23 H LIG 1 13.672 -0.595 -0.999 0.00 0.00 +0.150 HD ATOM 24 O LIG 1 11.326 1.517 -0.636 0.00 0.00 -0.274 OA BRANCH 22 25 ATOM 25 C LIG 1 14.142 1.358 -0.363 0.00 0.00 +0.134 C BRANCH 25 26 ATOM 26 C LIG 1 15.257 1.744 -1.335 0.00 0.00 -0.023 A ATOM 27 C LIG 1 15.753 0.873 -2.321 0.00 0.00 +0.006 A ATOM 28 C LIG 1 16.816 1.253 -3.148 0.00 0.00 +0.000 A ATOM 29 C LIG 1 17.395 2.514 -3.014 0.00 0.00 +0.000 A ATOM 30 C LIG 1 16.915 3.395 -2.047 0.00 0.00 +0.000 A ATOM 31 C LIG 1 15.859 3.012 -1.215 0.00 0.00 +0.006 A ENDBRANCH 25 26 BRANCH 25 32 ATOM 32 C LIG 1 14.631 0.930 1.018 0.00 0.00 -0.023 A ATOM 33 C LIG 1 15.829 0.223 1.205 0.00 0.00 +0.006 A ATOM 34 C LIG 1 16.231 -0.190 2.478 0.00 0.00 +0.000 A ATOM 35 C LIG 1 15.435 0.092 3.586 0.00 0.00 +0.000 A ATOM 36 C LIG 1 14.240 0.792 3.419 0.00 0.00 +0.000 A ATOM 37 C LIG 1 13.839 1.207 2.149 0.00 0.00 +0.006 A ENDBRANCH 25 32 ENDBRANCH 22 25 ENDBRANCH 18 21 BRANCH 10 38 ATOM 38 N LIG 1 6.967 -1.249 0.954 0.00 0.00 -0.301 N ATOM 39 H LIG 1 7.471 -1.012 1.800 0.00 0.00 +0.150 HD ATOM 40 C LIG 1 6.491 -2.541 0.886 0.00 0.00 +0.230 C ATOM 41 O LIG 1 6.331 -3.121 -0.190 0.00 0.00 -0.274 OA BRANCH 40 42 ATOM 42 C LIG 1 6.099 -3.219 2.237 0.00 0.00 +0.137 C ATOM 43 C LIG 1 6.679 -2.582 3.500 0.00 0.00 +0.034 C BRANCH 42 44 ATOM 44 N LIG 1 6.377 -4.677 2.162 0.00 0.00 -0.309 NA ATOM 45 H LIG 1 6.015 -4.995 1.256 0.00 0.00 +0.122 HD ATOM 46 C LIG 1 7.795 -5.006 2.221 0.00 0.00 +0.101 C ENDBRANCH 42 44 ENDBRANCH 40 42 ENDBRANCH 10 38 ENDBRANCH 6 7 ENDBRANCH 5 6 ENDBRANCH 4 5 ENDBRANCH 3 4 ENDBRANCH 2 3 ENDBRANCH 1 2 BRANCH 1 47 ATOM 47 C LIG 1 -1.667 -1.167 -0.472 0.00 0.00 +0.000 C BRANCH 47 48 ATOM 48 C LIG 1 -1.976 -1.472 1.000 0.00 0.00 +0.000 C BRANCH 48 49 ATOM 49 C LIG 1 -2.521 -0.299 1.832 0.00 0.00 +0.009 C BRANCH 49 50 ATOM 50 C LIG 1 -3.684 0.472 1.206 0.00 0.00 +0.096 C BRANCH 50 61 ATOM 51 C LIG 1 -8.395 -0.195 0.345 0.00 0.00 +0.176 C ATOM 52 C LIG 1 -8.985 0.853 -0.619 0.00 0.00 +0.238 C ATOM 53 O LIG 1 -9.288 0.577 -1.781 0.00 0.00 -0.273 OA ATOM 54 N LIG 1 -9.243 2.104 -0.048 0.00 0.00 -0.285 N ATOM 55 C LIG 1 -8.103 2.981 0.242 0.00 0.00 +0.078 C ATOM 56 C LIG 1 -7.992 3.906 -0.988 0.00 0.00 +0.025 C ATOM 57 C LIG 1 -9.325 3.765 -1.732 0.00 0.00 +0.034 C ATOM 58 C LIG 1 -6.749 2.423 0.712 0.00 0.00 +0.041 C ATOM 59 C LIG 1 -5.976 1.561 -0.298 0.00 0.00 +0.109 C ATOM 60 N LIG 1 -5.911 0.160 0.125 0.00 0.00 -0.299 N ATOM 61 C LIG 1 -4.931 -0.373 0.964 0.00 0.00 +0.216 C ATOM 62 O LIG 1 -5.067 -1.477 1.497 0.00 0.00 -0.276 OA ATOM 63 C LIG 1 -10.193 2.963 -0.773 0.00 0.00 +0.162 C ATOM 64 C LIG 1 -7.058 -0.688 -0.232 0.00 0.00 +0.139 C BRANCH 51 66 ATOM 65 C LIG 1 -10.428 -1.226 1.333 0.00 0.00 +0.230 C ATOM 66 N LIG 1 -9.360 -1.282 0.466 0.00 0.00 -0.301 N ATOM 67 H LIG 1 -9.333 -2.079 -0.167 0.00 0.00 +0.150 HD ATOM 68 O LIG 1 -10.686 -0.221 1.996 0.00 0.00 -0.274 OA BRANCH 65 69 ATOM 69 C LIG 1 -11.278 -2.521 1.358 0.00 0.00 +0.137 C ATOM 70 C LIG 1 -12.116 -2.577 2.640 0.00 0.00 +0.034 C BRANCH 69 72 ATOM 71 C LIG 1 -11.102 -4.937 0.999 0.00 0.00 +0.101 C ATOM 72 N LIG 1 -10.374 -3.688 1.195 0.00 0.00 -0.309 NA ATOM 73 H LIG 1 -9.781 -3.765 2.024 0.00 0.00 +0.122 HD ENDBRANCH 69 72 ENDBRANCH 65 69 ENDBRANCH 51 66 BRANCH 63 74 ATOM 74 C LIG 1 -11.491 2.403 -1.384 0.00 0.00 +0.234 C ATOM 75 N LIG 1 -12.110 1.433 -0.631 0.00 0.00 -0.303 N ATOM 76 H LIG 1 -11.633 1.079 0.191 0.00 0.00 +0.150 HD ATOM 77 O LIG 1 -12.008 2.913 -2.379 0.00 0.00 -0.274 OA BRANCH 75 78 ATOM 78 C LIG 1 -13.430 0.913 -0.964 0.00 0.00 +0.134 C BRANCH 78 79 ATOM 79 C LIG 1 -13.393 -0.576 -1.325 0.00 0.00 -0.023 A ATOM 80 C LIG 1 -12.362 -1.074 -2.143 0.00 0.00 +0.006 A ATOM 81 C LIG 1 -12.344 -2.410 -2.552 0.00 0.00 +0.000 A ATOM 82 C LIG 1 -13.366 -3.273 -2.172 0.00 0.00 +0.000 A ATOM 83 C LIG 1 -14.407 -2.801 -1.382 0.00 0.00 +0.000 A ATOM 84 C LIG 1 -14.424 -1.464 -0.969 0.00 0.00 +0.006 A ENDBRANCH 78 79 BRANCH 78 85 ATOM 85 C LIG 1 -14.411 1.283 0.143 0.00 0.00 -0.023 A ATOM 86 C LIG 1 -14.149 0.984 1.491 0.00 0.00 +0.006 A ATOM 87 C LIG 1 -15.082 1.291 2.484 0.00 0.00 +0.000 A ATOM 88 C LIG 1 -16.284 1.911 2.143 0.00 0.00 +0.000 A ATOM 89 C LIG 1 -16.557 2.223 0.816 0.00 0.00 +0.000 A ATOM 90 C LIG 1 -15.627 1.907 -0.180 0.00 0.00 +0.006 A ENDBRANCH 78 85 ENDBRANCH 75 78 ENDBRANCH 63 74 ENDBRANCH 50 61 ENDBRANCH 49 50 ENDBRANCH 48 49 ENDBRANCH 47 48 ENDBRANCH 1 47 TORSDOF 25