REMARK Name = BDB043745 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.677 -2.027 2.121 0.00 0.00 +0.165 C ENDROOT BRANCH 1 4 ATOM 2 N LIG 1 1.270 -1.110 0.911 0.00 0.00 -0.308 N ATOM 3 H LIG 1 0.683 -1.241 0.083 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 0.643 -1.238 2.125 0.00 0.00 +0.234 C ATOM 5 O LIG 1 1.033 -0.629 3.123 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 2.536 -0.388 0.744 0.00 0.00 +0.102 C BRANCH 6 7 ATOM 7 C LIG 1 3.453 -1.178 -0.204 0.00 0.00 +0.028 C BRANCH 7 8 ATOM 8 C LIG 1 3.700 -2.646 0.222 0.00 0.00 -0.009 C ATOM 9 C LIG 1 4.628 -3.349 -0.781 0.00 0.00 +0.003 C ATOM 10 C LIG 1 4.779 -4.842 -0.470 0.00 0.00 +0.000 C ATOM 11 C LIG 1 4.642 -5.175 1.016 0.00 0.00 +0.000 C ATOM 12 C LIG 1 5.083 -4.019 1.905 0.00 0.00 +0.000 C ATOM 13 C LIG 1 4.268 -2.751 1.651 0.00 0.00 +0.003 C ENDBRANCH 7 8 ENDBRANCH 6 7 BRANCH 6 14 ATOM 14 C LIG 1 2.261 1.084 0.308 0.00 0.00 +0.146 C BRANCH 14 15 ATOM 15 O LIG 1 1.416 1.730 1.294 0.00 0.00 -0.389 OA ATOM 16 H LIG 1 1.219 1.067 1.986 0.00 0.00 +0.210 HD ENDBRANCH 14 15 BRANCH 14 17 ATOM 17 C LIG 1 3.515 1.951 0.192 0.00 0.00 +0.160 C BRANCH 17 18 ATOM 18 P LIG 1 4.099 2.166 -1.485 0.00 0.00 +0.335 P ATOM 19 O LIG 1 4.357 0.893 -2.226 0.00 0.00 -0.258 OA BRANCH 18 20 ATOM 20 O LIG 1 5.413 3.103 -1.382 0.00 0.00 -0.308 OA BRANCH 20 21 ATOM 21 C LIG 1 5.334 4.382 -0.777 0.00 0.00 +0.167 C ATOM 22 C LIG 1 6.668 5.079 -0.949 0.00 0.00 +0.034 C ENDBRANCH 20 21 ENDBRANCH 18 20 BRANCH 18 23 ATOM 23 O LIG 1 3.017 3.122 -2.203 0.00 0.00 -0.308 OA BRANCH 23 25 ATOM 24 C LIG 1 2.216 4.378 -4.069 0.00 0.00 +0.034 C ATOM 25 C LIG 1 3.123 3.254 -3.614 0.00 0.00 +0.167 C ENDBRANCH 23 25 ENDBRANCH 18 23 ENDBRANCH 17 18 ENDBRANCH 14 17 ENDBRANCH 6 14 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 26 ATOM 26 N LIG 1 -1.751 -1.084 1.796 0.00 0.00 -0.302 N ATOM 27 H LIG 1 -2.080 -0.527 2.574 0.00 0.00 +0.150 HD ATOM 28 C LIG 1 -1.928 -0.562 0.532 0.00 0.00 +0.234 C ATOM 29 O LIG 1 -1.236 -0.923 -0.423 0.00 0.00 -0.274 OA BRANCH 28 30 ATOM 30 C LIG 1 -2.933 0.609 0.426 0.00 0.00 +0.166 C BRANCH 30 31 ATOM 31 N LIG 1 -3.130 0.939 -0.985 0.00 0.00 -0.269 N ATOM 32 H LIG 1 -2.891 0.237 -1.681 0.00 0.00 +0.153 HD ATOM 33 C LIG 1 -3.591 2.119 -1.475 0.00 0.00 +0.401 C ATOM 34 O LIG 1 -3.788 2.293 -2.669 0.00 0.00 -0.226 OA BRANCH 33 35 ATOM 35 O LIG 1 -3.808 3.027 -0.496 0.00 0.00 -0.445 OA BRANCH 35 36 ATOM 36 C LIG 1 -4.389 4.326 -0.798 0.00 0.00 +0.107 C ATOM 37 C LIG 1 -5.839 4.165 -1.261 0.00 0.00 +0.055 C ATOM 38 C LIG 1 -3.543 5.109 -1.806 0.00 0.00 +0.055 C ATOM 39 C LIG 1 -4.370 5.072 0.545 0.00 0.00 +0.055 C ENDBRANCH 35 36 ENDBRANCH 33 35 ENDBRANCH 30 31 BRANCH 30 40 ATOM 40 C LIG 1 -4.263 0.385 1.171 0.00 0.00 +0.067 C BRANCH 40 41 ATOM 41 C LIG 1 -5.088 -0.800 0.729 0.00 0.00 -0.045 A ATOM 42 C LIG 1 -5.112 -1.972 1.498 0.00 0.00 +0.004 A ATOM 43 C LIG 1 -5.916 -3.053 1.128 0.00 0.00 +0.000 A ATOM 44 C LIG 1 -6.684 -2.982 -0.031 0.00 0.00 +0.000 A ATOM 45 C LIG 1 -6.668 -1.825 -0.808 0.00 0.00 +0.000 A ATOM 46 C LIG 1 -5.884 -0.734 -0.425 0.00 0.00 +0.004 A ENDBRANCH 40 41 ENDBRANCH 30 40 ENDBRANCH 28 30 ENDBRANCH 1 26 BRANCH 1 47 ATOM 47 C LIG 1 -0.589 -3.325 1.306 0.00 0.00 +0.088 C BRANCH 47 48 ATOM 48 C LIG 1 -1.709 -4.280 1.542 0.00 0.00 +0.061 A ATOM 49 N LIG 1 -2.387 -4.823 0.475 0.00 0.00 -0.241 NA ATOM 50 C LIG 1 -3.250 -5.666 0.993 0.00 0.00 +0.196 A ATOM 51 N LIG 1 -3.175 -5.680 2.354 0.00 0.00 -0.351 N ATOM 52 H LIG 1 -3.732 -6.256 2.970 0.00 0.00 +0.166 HD ATOM 53 C LIG 1 -2.180 -4.816 2.724 0.00 0.00 +0.107 A ENDBRANCH 47 48 ENDBRANCH 1 47 TORSDOF 21