REMARK Name = BDB044644 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.098 -1.036 1.305 0.00 0.00 +0.165 C ENDROOT BRANCH 1 4 ATOM 2 N LIG 1 2.030 0.480 1.370 0.00 0.00 -0.308 N ATOM 3 H LIG 1 1.463 1.007 2.042 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 1.431 -0.559 0.698 0.00 0.00 +0.234 C ATOM 5 O LIG 1 1.948 -1.122 -0.268 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 3.304 1.084 0.972 0.00 0.00 +0.114 C BRANCH 6 7 ATOM 7 C LIG 1 3.082 2.340 0.101 0.00 0.00 +0.029 C BRANCH 7 8 ATOM 8 C LIG 1 2.599 2.061 -1.339 0.00 0.00 -0.009 C ATOM 9 C LIG 1 2.215 3.378 -2.030 0.00 0.00 +0.003 C ATOM 10 C LIG 1 1.660 3.147 -3.440 0.00 0.00 +0.000 C ATOM 11 C LIG 1 2.323 1.986 -4.180 0.00 0.00 +0.000 C ATOM 12 C LIG 1 3.712 1.694 -3.635 0.00 0.00 +0.000 C ATOM 13 C LIG 1 3.666 1.304 -2.156 0.00 0.00 +0.003 C ENDBRANCH 7 8 ENDBRANCH 6 7 BRANCH 6 14 ATOM 14 C LIG 1 4.151 1.387 2.231 0.00 0.00 +0.248 C BRANCH 14 15 ATOM 15 O LIG 1 5.498 1.743 1.888 0.00 0.00 -0.378 OA ATOM 16 H LIG 1 5.933 0.941 1.548 0.00 0.00 +0.211 HD ENDBRANCH 14 15 BRANCH 14 17 ATOM 17 P LIG 1 3.392 2.635 3.301 0.00 0.00 +0.362 P ATOM 18 O LIG 1 1.919 2.387 3.494 0.00 0.00 -0.256 OA BRANCH 17 19 ATOM 19 O LIG 1 3.702 4.103 2.708 0.00 0.00 -0.309 OA ATOM 20 C LIG 1 5.032 4.559 2.568 0.00 0.00 +0.204 C ENDBRANCH 17 19 BRANCH 17 22 ATOM 21 C LIG 1 3.705 3.332 5.767 0.00 0.00 +0.204 C ATOM 22 O LIG 1 4.222 2.582 4.685 0.00 0.00 -0.309 OA ENDBRANCH 17 22 ENDBRANCH 14 17 ENDBRANCH 6 14 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 23 ATOM 23 N LIG 1 -0.848 -1.300 0.228 0.00 0.00 -0.302 N ATOM 24 H LIG 1 -0.450 -1.723 -0.603 0.00 0.00 +0.150 HD ATOM 25 C LIG 1 -2.184 -1.494 0.484 0.00 0.00 +0.234 C ATOM 26 O LIG 1 -2.649 -1.327 1.612 0.00 0.00 -0.274 OA BRANCH 25 27 ATOM 27 C LIG 1 -3.031 -2.080 -0.678 0.00 0.00 +0.163 C BRANCH 27 28 ATOM 28 N LIG 1 -4.451 -1.967 -0.305 0.00 0.00 -0.303 N ATOM 29 H LIG 1 -4.728 -2.562 0.466 0.00 0.00 +0.149 HD ATOM 30 C LIG 1 -5.146 -0.776 -0.411 0.00 0.00 +0.217 C ATOM 31 O LIG 1 -4.714 0.205 -1.004 0.00 0.00 -0.275 OA BRANCH 30 32 ATOM 32 C LIG 1 -6.527 -0.829 0.237 0.00 0.00 +0.075 C ATOM 33 C LIG 1 -6.461 -1.003 1.763 0.00 0.00 +0.013 C ATOM 34 C LIG 1 -7.199 0.192 2.357 0.00 0.00 +0.001 C ATOM 35 C LIG 1 -8.180 0.594 1.273 0.00 0.00 +0.001 C ATOM 36 C LIG 1 -7.357 0.440 0.006 0.00 0.00 +0.013 C ENDBRANCH 30 32 ENDBRANCH 27 28 BRANCH 27 37 ATOM 37 C LIG 1 -2.716 -1.524 -2.083 0.00 0.00 +0.067 C BRANCH 37 38 ATOM 38 C LIG 1 -1.520 -2.166 -2.760 0.00 0.00 -0.045 A ATOM 39 C LIG 1 -1.492 -3.543 -3.023 0.00 0.00 +0.004 A ATOM 40 C LIG 1 -0.373 -4.126 -3.622 0.00 0.00 +0.000 A ATOM 41 C LIG 1 0.724 -3.341 -3.971 0.00 0.00 +0.000 A ATOM 42 C LIG 1 0.701 -1.970 -3.729 0.00 0.00 +0.000 A ATOM 43 C LIG 1 -0.418 -1.382 -3.138 0.00 0.00 +0.004 A ENDBRANCH 37 38 ENDBRANCH 27 37 ENDBRANCH 25 27 ENDBRANCH 1 23 BRANCH 1 44 ATOM 44 C LIG 1 0.371 -2.277 2.187 0.00 0.00 +0.086 C BRANCH 44 45 ATOM 45 C LIG 1 0.472 -3.572 1.434 0.00 0.00 +0.038 A ATOM 46 N LIG 1 1.271 -3.767 0.332 0.00 0.00 -0.348 N ATOM 47 H LIG 1 1.866 -3.074 -0.115 0.00 0.00 +0.166 HD ATOM 48 C LIG 1 1.045 -5.034 -0.123 0.00 0.00 +0.196 A ATOM 49 N LIG 1 0.185 -5.673 0.634 0.00 0.00 -0.244 NA ATOM 50 C LIG 1 -0.184 -4.774 1.600 0.00 0.00 +0.133 A ENDBRANCH 44 45 ENDBRANCH 1 44 TORSDOF 17