REMARK Name = BDB050968 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.195 -0.337 0.950 0.00 0.00 +0.169 C ENDROOT BRANCH 1 4 ATOM 2 N LIG 1 -0.939 -0.903 -0.165 0.00 0.00 -0.308 N ATOM 3 H LIG 1 -0.593 -1.855 -0.100 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 -0.088 0.111 0.225 0.00 0.00 +0.234 C ATOM 5 O LIG 1 -0.340 1.299 0.016 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 -2.108 -0.625 -1.013 0.00 0.00 +0.114 C BRANCH 6 7 ATOM 7 C LIG 1 -3.214 0.117 -0.227 0.00 0.00 +0.248 C BRANCH 7 8 ATOM 8 O LIG 1 -3.786 -0.686 0.819 0.00 0.00 -0.378 OA ATOM 9 H LIG 1 -3.034 -1.019 1.341 0.00 0.00 +0.211 HD ENDBRANCH 7 8 BRANCH 7 10 ATOM 10 P LIG 1 -4.495 0.833 -1.290 0.00 0.00 +0.363 P ATOM 11 O LIG 1 -3.956 1.538 -2.501 0.00 0.00 -0.256 OA BRANCH 10 12 ATOM 12 O LIG 1 -5.502 -0.364 -1.695 0.00 0.00 -0.306 OA BRANCH 12 13 ATOM 13 C LIG 1 -6.438 -0.875 -0.760 0.00 0.00 +0.170 C BRANCH 13 15 ATOM 14 C LIG 1 -8.287 0.670 -1.556 0.00 0.00 +0.006 C ATOM 15 C LIG 1 -7.848 -0.770 -1.331 0.00 0.00 +0.025 C ENDBRANCH 13 15 ENDBRANCH 12 13 ENDBRANCH 10 12 BRANCH 10 16 ATOM 16 O LIG 1 -5.417 1.782 -0.360 0.00 0.00 -0.306 OA BRANCH 16 17 ATOM 17 C LIG 1 -4.848 2.786 0.462 0.00 0.00 +0.170 C BRANCH 17 18 ATOM 18 C LIG 1 -4.026 3.806 -0.316 0.00 0.00 +0.025 C ATOM 19 C LIG 1 -3.513 4.917 0.587 0.00 0.00 +0.006 C ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 10 16 ENDBRANCH 7 10 ENDBRANCH 6 7 BRANCH 6 20 ATOM 20 C LIG 1 -2.540 -1.877 -1.807 0.00 0.00 +0.029 C BRANCH 20 21 ATOM 21 C LIG 1 -3.272 -3.033 -1.091 0.00 0.00 -0.009 C ATOM 22 C LIG 1 -2.430 -3.739 -0.019 0.00 0.00 +0.003 C ATOM 23 C LIG 1 -3.156 -4.936 0.595 0.00 0.00 +0.000 C ATOM 24 C LIG 1 -3.628 -5.924 -0.465 0.00 0.00 +0.000 C ATOM 25 C LIG 1 -4.487 -5.233 -1.517 0.00 0.00 +0.000 C ATOM 26 C LIG 1 -3.755 -4.051 -2.146 0.00 0.00 +0.003 C ENDBRANCH 20 21 ENDBRANCH 6 20 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 27 ATOM 27 N LIG 1 2.136 0.772 0.810 0.00 0.00 -0.302 N ATOM 28 H LIG 1 1.820 1.532 0.212 0.00 0.00 +0.150 HD ATOM 29 C LIG 1 3.490 0.603 1.019 0.00 0.00 +0.234 C ATOM 30 O LIG 1 3.930 -0.397 1.580 0.00 0.00 -0.274 OA BRANCH 29 31 ATOM 31 C LIG 1 4.358 1.764 0.466 0.00 0.00 +0.165 C BRANCH 31 32 ATOM 32 N LIG 1 5.559 2.003 1.271 0.00 0.00 -0.288 N ATOM 33 H LIG 1 5.390 2.449 2.155 0.00 0.00 +0.151 HD ATOM 34 C LIG 1 6.643 1.167 1.262 0.00 0.00 +0.303 C ATOM 35 N LIG 1 7.688 1.577 2.074 0.00 0.00 -0.281 N ATOM 36 C LIG 1 8.938 0.811 2.057 0.00 0.00 +0.137 C ATOM 37 C LIG 1 10.133 1.748 1.856 0.00 0.00 +0.179 C ATOM 38 O LIG 1 10.242 2.790 2.841 0.00 0.00 -0.377 OA ATOM 39 C LIG 1 9.042 3.006 3.592 0.00 0.00 +0.179 C ATOM 40 C LIG 1 7.773 2.881 2.743 0.00 0.00 +0.137 C ATOM 41 O LIG 1 6.705 0.162 0.564 0.00 0.00 -0.253 OA ENDBRANCH 31 32 BRANCH 31 42 ATOM 42 C LIG 1 4.651 1.608 -1.042 0.00 0.00 +0.067 C BRANCH 42 43 ATOM 43 C LIG 1 3.417 1.599 -1.919 0.00 0.00 -0.045 A ATOM 44 C LIG 1 3.028 0.411 -2.558 0.00 0.00 +0.004 A ATOM 45 C LIG 1 1.863 0.368 -3.322 0.00 0.00 +0.000 A ATOM 46 C LIG 1 1.077 1.511 -3.458 0.00 0.00 +0.000 A ATOM 47 C LIG 1 1.464 2.700 -2.843 0.00 0.00 +0.000 A ATOM 48 C LIG 1 2.637 2.751 -2.088 0.00 0.00 +0.004 A ENDBRANCH 42 43 ENDBRANCH 31 42 ENDBRANCH 29 31 ENDBRANCH 1 27 BRANCH 1 49 ATOM 49 C LIG 1 0.894 -0.672 2.416 0.00 0.00 +0.100 C BRANCH 49 50 ATOM 50 S LIG 1 0.333 -2.402 2.647 0.00 0.00 -0.162 S ATOM 51 C LIG 1 1.949 -3.223 2.591 0.00 0.00 +0.084 C ENDBRANCH 49 50 ENDBRANCH 1 49 TORSDOF 20