REMARK Name = BDB050966 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.158 -0.757 1.006 0.00 0.00 +0.159 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 1.067 0.351 0.751 0.00 0.00 -0.302 N ATOM 3 H LIG 1 0.633 1.258 0.598 0.00 0.00 +0.150 HD ATOM 4 C LIG 1 2.416 0.174 0.559 0.00 0.00 +0.234 C ATOM 5 O LIG 1 2.953 -0.930 0.645 0.00 0.00 -0.274 OA BRANCH 4 6 ATOM 6 C LIG 1 3.198 1.461 0.226 0.00 0.00 +0.165 C BRANCH 6 7 ATOM 7 N LIG 1 4.623 1.156 0.316 0.00 0.00 -0.288 N ATOM 8 H LIG 1 4.883 0.250 -0.048 0.00 0.00 +0.151 HD ATOM 9 C LIG 1 5.570 2.132 0.384 0.00 0.00 +0.303 C ATOM 10 N LIG 1 6.872 1.685 0.393 0.00 0.00 -0.281 N ATOM 11 C LIG 1 7.293 0.287 0.525 0.00 0.00 +0.137 C ATOM 12 C LIG 1 8.703 0.182 1.114 0.00 0.00 +0.179 C ATOM 13 O LIG 1 9.695 0.882 0.351 0.00 0.00 -0.377 OA ATOM 14 C LIG 1 9.208 2.072 -0.288 0.00 0.00 +0.179 C ATOM 15 C LIG 1 7.957 2.665 0.366 0.00 0.00 +0.137 C ATOM 16 O LIG 1 5.273 3.322 0.431 0.00 0.00 -0.253 OA ENDBRANCH 6 7 BRANCH 6 17 ATOM 17 C LIG 1 2.782 2.055 -1.135 0.00 0.00 +0.067 C BRANCH 17 18 ATOM 18 C LIG 1 3.074 1.171 -2.328 0.00 0.00 -0.045 A ATOM 19 C LIG 1 2.115 0.264 -2.798 0.00 0.00 +0.004 A ATOM 20 C LIG 1 2.398 -0.562 -3.888 0.00 0.00 +0.000 A ATOM 21 C LIG 1 3.638 -0.486 -4.519 0.00 0.00 +0.000 A ATOM 22 C LIG 1 4.597 0.417 -4.064 0.00 0.00 +0.000 A ATOM 23 C LIG 1 4.316 1.242 -2.975 0.00 0.00 +0.004 A ENDBRANCH 17 18 ENDBRANCH 6 17 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 24 ATOM 24 C LIG 1 -1.246 -0.336 0.533 0.00 0.00 +0.234 C ATOM 25 N LIG 1 -2.190 -1.339 0.530 0.00 0.00 -0.308 N ATOM 26 H LIG 1 -1.881 -2.305 0.584 0.00 0.00 +0.149 HD ATOM 27 O LIG 1 -1.492 0.818 0.179 0.00 0.00 -0.274 OA BRANCH 25 28 ATOM 28 C LIG 1 -3.526 -1.130 -0.036 0.00 0.00 +0.114 C BRANCH 28 29 ATOM 29 C LIG 1 -4.518 -2.156 0.534 0.00 0.00 +0.248 C BRANCH 29 30 ATOM 30 O LIG 1 -3.918 -3.470 0.616 0.00 0.00 -0.378 OA ATOM 31 H LIG 1 -4.606 -4.051 1.000 0.00 0.00 +0.211 HD ENDBRANCH 29 30 BRANCH 29 32 ATOM 32 P LIG 1 -5.230 -1.683 2.125 0.00 0.00 +0.362 P ATOM 33 O LIG 1 -6.063 -0.436 2.083 0.00 0.00 -0.256 OA BRANCH 32 34 ATOM 34 O LIG 1 -6.089 -2.998 2.532 0.00 0.00 -0.309 OA ATOM 35 C LIG 1 -7.008 -2.839 3.600 0.00 0.00 +0.204 C ENDBRANCH 32 34 BRANCH 32 36 ATOM 36 O LIG 1 -4.062 -1.649 3.237 0.00 0.00 -0.309 OA ATOM 37 C LIG 1 -3.332 -2.811 3.565 0.00 0.00 +0.204 C ENDBRANCH 32 36 ENDBRANCH 29 32 ENDBRANCH 28 29 BRANCH 28 38 ATOM 38 C LIG 1 -3.438 -1.220 -1.582 0.00 0.00 +0.029 C BRANCH 38 39 ATOM 39 C LIG 1 -4.232 -0.114 -2.310 0.00 0.00 -0.009 C ATOM 40 C LIG 1 -3.942 -0.138 -3.816 0.00 0.00 +0.003 C ATOM 41 C LIG 1 -4.577 1.052 -4.541 0.00 0.00 +0.000 C ATOM 42 C LIG 1 -5.815 1.608 -3.838 0.00 0.00 +0.000 C ATOM 43 C LIG 1 -6.592 0.515 -3.121 0.00 0.00 +0.000 C ATOM 44 C LIG 1 -5.749 -0.206 -2.064 0.00 0.00 +0.003 C ENDBRANCH 38 39 ENDBRANCH 28 38 ENDBRANCH 25 28 ENDBRANCH 1 24 BRANCH 1 45 ATOM 45 C LIG 1 0.186 -1.232 2.466 0.00 0.00 +0.032 C BRANCH 45 46 ATOM 46 C LIG 1 -0.466 -0.311 3.507 0.00 0.00 +0.002 C BRANCH 46 48 ATOM 47 C LIG 1 -0.315 1.777 4.907 0.00 0.00 +0.004 C ATOM 48 C LIG 1 0.254 1.021 3.715 0.00 0.00 -0.003 C ENDBRANCH 46 48 ENDBRANCH 45 46 ENDBRANCH 1 45 TORSDOF 17