REMARK Name = BDB044466 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.148 -0.227 0.691 0.00 0.00 -0.308 N ATOM 2 H LIG 1 0.152 0.292 1.506 0.00 0.00 +0.149 HD ATOM 3 C LIG 1 -1.376 0.120 0.159 0.00 0.00 +0.234 C ATOM 4 O LIG 1 -1.732 -0.170 -0.982 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 -2.287 0.897 1.130 0.00 0.00 +0.165 C BRANCH 5 6 ATOM 6 N LIG 1 -3.344 1.546 0.358 0.00 0.00 -0.301 N ATOM 7 H LIG 1 -3.760 0.971 -0.369 0.00 0.00 +0.150 HD ATOM 8 C LIG 1 -3.549 2.903 0.344 0.00 0.00 +0.250 C ATOM 9 O LIG 1 -2.890 3.688 1.029 0.00 0.00 -0.272 OA BRANCH 8 10 ATOM 10 C LIG 1 -4.679 3.412 -0.604 0.00 0.00 +0.163 C ATOM 11 C LIG 1 -4.207 3.268 -2.054 0.00 0.00 +0.056 C BRANCH 10 12 ATOM 12 C LIG 1 -6.002 2.716 -0.268 0.00 0.00 -0.008 A ATOM 13 C LIG 1 -6.669 3.045 0.931 0.00 0.00 +0.007 A ATOM 14 C LIG 1 -7.855 2.406 1.301 0.00 0.00 +0.000 A ATOM 15 C LIG 1 -8.400 1.423 0.477 0.00 0.00 +0.000 A ATOM 16 C LIG 1 -7.759 1.082 -0.713 0.00 0.00 +0.000 A ATOM 17 C LIG 1 -6.570 1.720 -1.082 0.00 0.00 +0.007 A ENDBRANCH 10 12 BRANCH 10 18 ATOM 18 O LIG 1 -4.869 4.821 -0.384 0.00 0.00 -0.375 OA ATOM 19 H LIG 1 -4.024 5.144 -0.015 0.00 0.00 +0.211 HD ENDBRANCH 10 18 ENDBRANCH 8 10 ENDBRANCH 5 6 BRANCH 5 20 ATOM 20 C LIG 1 -2.860 -0.008 2.236 0.00 0.00 +0.086 C BRANCH 20 21 ATOM 21 C LIG 1 -3.954 -0.916 1.774 0.00 0.00 +0.038 A ATOM 22 N LIG 1 -5.276 -0.535 1.727 0.00 0.00 -0.348 N ATOM 23 H LIG 1 -5.656 0.373 1.970 0.00 0.00 +0.166 HD ATOM 24 C LIG 1 -5.996 -1.601 1.268 0.00 0.00 +0.196 A ATOM 25 N LIG 1 -5.222 -2.628 0.998 0.00 0.00 -0.244 NA ATOM 26 C LIG 1 -3.955 -2.217 1.316 0.00 0.00 +0.133 A ENDBRANCH 20 21 ENDBRANCH 5 20 ENDBRANCH 3 5 BRANCH 1 27 ATOM 27 C LIG 1 0.936 -0.819 -0.110 0.00 0.00 +0.102 C BRANCH 27 28 ATOM 28 C LIG 1 1.407 0.165 -1.221 0.00 0.00 +0.139 C BRANCH 28 29 ATOM 29 O LIG 1 1.669 1.461 -0.652 0.00 0.00 -0.390 OA ATOM 30 H LIG 1 2.369 1.365 0.017 0.00 0.00 +0.210 HD ENDBRANCH 28 29 BRANCH 28 31 ATOM 31 C LIG 1 2.630 -0.289 -2.053 0.00 0.00 +0.073 C BRANCH 31 33 ATOM 32 C LIG 1 4.329 -2.044 -1.481 0.00 0.00 +0.017 C ATOM 33 C LIG 1 3.810 -0.822 -1.275 0.00 0.00 +0.010 C BRANCH 33 34 ATOM 34 C LIG 1 4.441 -0.020 -0.187 0.00 0.00 +0.240 C ATOM 35 N LIG 1 4.539 1.320 -0.458 0.00 0.00 -0.312 N ATOM 36 H LIG 1 4.327 1.655 -1.390 0.00 0.00 +0.149 HD ATOM 37 O LIG 1 4.791 -0.533 0.866 0.00 0.00 -0.271 OA BRANCH 35 38 ATOM 38 C LIG 1 5.212 2.236 0.440 0.00 0.00 +0.105 C BRANCH 38 39 ATOM 39 C LIG 1 6.735 2.187 0.306 0.00 0.00 +0.022 C BRANCH 39 40 ATOM 40 C LIG 1 7.284 2.532 -1.093 0.00 0.00 -0.016 C ATOM 41 C LIG 1 6.884 3.937 -1.547 0.00 0.00 +0.007 C ATOM 42 C LIG 1 8.809 2.405 -1.095 0.00 0.00 +0.007 C ENDBRANCH 39 40 ENDBRANCH 38 39 ENDBRANCH 35 38 ENDBRANCH 33 34 ENDBRANCH 31 33 ENDBRANCH 28 31 ENDBRANCH 27 28 BRANCH 27 43 ATOM 43 C LIG 1 0.572 -2.214 -0.656 0.00 0.00 +0.028 C BRANCH 43 44 ATOM 44 C LIG 1 0.155 -3.238 0.426 0.00 0.00 -0.009 C ATOM 45 C LIG 1 -0.274 -4.573 -0.224 0.00 0.00 +0.003 C ATOM 46 C LIG 1 0.864 -5.586 -0.266 0.00 0.00 +0.000 C ATOM 47 C LIG 1 1.362 -5.936 1.138 0.00 0.00 +0.000 C ATOM 48 C LIG 1 1.164 -4.804 2.149 0.00 0.00 +0.000 C ATOM 49 C LIG 1 1.259 -3.437 1.484 0.00 0.00 +0.003 C ENDBRANCH 43 44 ENDBRANCH 27 43 ENDBRANCH 1 27 TORSDOF 18