REMARK Name = BDB044657 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.155 0.380 1.757 0.00 0.00 +0.159 C ENDROOT BRANCH 1 4 ATOM 2 N LIG 1 -2.147 0.147 0.329 0.00 0.00 -0.308 N ATOM 3 H LIG 1 -2.093 -0.827 0.601 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 -1.281 1.033 0.935 0.00 0.00 +0.234 C ATOM 5 O LIG 1 -1.416 2.255 0.857 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 -3.346 0.612 -0.379 0.00 0.00 +0.114 C BRANCH 6 7 ATOM 7 C LIG 1 -3.612 -0.249 -1.630 0.00 0.00 +0.029 C BRANCH 7 8 ATOM 8 C LIG 1 -3.656 -1.789 -1.482 0.00 0.00 -0.009 C ATOM 9 C LIG 1 -3.740 -2.455 -2.878 0.00 0.00 +0.003 C ATOM 10 C LIG 1 -5.173 -2.793 -3.272 0.00 0.00 +0.000 C ATOM 11 C LIG 1 -5.811 -3.779 -2.293 0.00 0.00 +0.000 C ATOM 12 C LIG 1 -5.226 -3.695 -0.883 0.00 0.00 +0.000 C ATOM 13 C LIG 1 -4.777 -2.277 -0.550 0.00 0.00 +0.003 C ENDBRANCH 7 8 ENDBRANCH 6 7 BRANCH 6 14 ATOM 14 C LIG 1 -4.532 0.823 0.590 0.00 0.00 +0.248 C BRANCH 14 15 ATOM 15 P LIG 1 -5.918 1.716 -0.161 0.00 0.00 +0.362 P ATOM 16 O LIG 1 -6.666 0.983 -1.234 0.00 0.00 -0.256 OA BRANCH 15 17 ATOM 17 O LIG 1 -6.860 2.197 1.062 0.00 0.00 -0.309 OA ATOM 18 C LIG 1 -7.636 1.210 1.712 0.00 0.00 +0.204 C ENDBRANCH 15 17 BRANCH 15 20 ATOM 19 C LIG 1 -6.112 3.988 -1.377 0.00 0.00 +0.204 C ATOM 20 O LIG 1 -5.267 3.112 -0.653 0.00 0.00 -0.309 OA ENDBRANCH 15 20 ENDBRANCH 14 15 BRANCH 14 21 ATOM 21 O LIG 1 -4.096 1.567 1.755 0.00 0.00 -0.378 OA ATOM 22 H LIG 1 -3.594 2.345 1.426 0.00 0.00 +0.211 HD ENDBRANCH 14 21 ENDBRANCH 6 14 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 23 ATOM 23 N LIG 1 0.995 1.272 1.672 0.00 0.00 -0.302 N ATOM 24 H LIG 1 0.822 2.237 1.933 0.00 0.00 +0.150 HD ATOM 25 C LIG 1 2.013 1.018 0.776 0.00 0.00 +0.234 C ATOM 26 O LIG 1 2.103 -0.044 0.159 0.00 0.00 -0.274 OA BRANCH 25 27 ATOM 27 C LIG 1 3.023 2.170 0.595 0.00 0.00 +0.163 C BRANCH 27 28 ATOM 28 N LIG 1 4.251 1.601 0.038 0.00 0.00 -0.304 N ATOM 29 H LIG 1 4.104 1.045 -0.799 0.00 0.00 +0.149 HD ATOM 30 C LIG 1 5.256 1.171 0.878 0.00 0.00 +0.214 C ATOM 31 O LIG 1 5.311 1.459 2.068 0.00 0.00 -0.276 OA BRANCH 30 32 ATOM 32 C LIG 1 6.285 0.308 0.170 0.00 0.00 +0.096 C BRANCH 32 33 ATOM 33 C LIG 1 7.427 -0.101 1.099 0.00 0.00 +0.009 C BRANCH 33 34 ATOM 34 C LIG 1 8.515 -0.922 0.404 0.00 0.00 +0.002 C BRANCH 34 35 ATOM 35 C LIG 1 8.036 -2.306 -0.044 0.00 0.00 +0.015 C BRANCH 35 36 ATOM 36 C LIG 1 9.193 -3.133 -0.605 0.00 0.00 +0.077 C BRANCH 36 37 ATOM 37 N LIG 1 8.736 -4.452 -1.030 0.00 0.00 -0.330 NA ATOM 38 H LIG 1 8.296 -4.931 -0.245 0.00 0.00 +0.118 HD ATOM 39 H LIG 1 8.009 -4.350 -1.737 0.00 0.00 +0.118 HD ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 34 35 ENDBRANCH 33 34 ENDBRANCH 32 33 ENDBRANCH 30 32 ENDBRANCH 27 28 BRANCH 27 40 ATOM 40 C LIG 1 2.449 3.307 -0.268 0.00 0.00 +0.067 C BRANCH 40 41 ATOM 41 C LIG 1 2.134 2.939 -1.702 0.00 0.00 -0.045 A ATOM 42 C LIG 1 0.841 2.542 -2.068 0.00 0.00 +0.004 A ATOM 43 C LIG 1 0.556 2.188 -3.388 0.00 0.00 +0.000 A ATOM 44 C LIG 1 1.557 2.232 -4.355 0.00 0.00 +0.000 A ATOM 45 C LIG 1 2.845 2.632 -4.005 0.00 0.00 +0.000 A ATOM 46 C LIG 1 3.132 2.986 -2.686 0.00 0.00 +0.004 A ENDBRANCH 40 41 ENDBRANCH 27 40 ENDBRANCH 25 27 ENDBRANCH 1 23 BRANCH 1 47 ATOM 47 C LIG 1 -0.629 0.199 3.203 0.00 0.00 +0.034 C BRANCH 47 48 ATOM 48 C LIG 1 0.416 -0.435 4.143 0.00 0.00 -0.015 C ATOM 49 C LIG 1 -0.129 -0.479 5.574 0.00 0.00 +0.007 C ATOM 50 C LIG 1 0.819 -1.843 3.703 0.00 0.00 +0.007 C ENDBRANCH 47 48 ENDBRANCH 1 47 TORSDOF 22