REMARK Name = BDB043701 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.136 -1.836 -1.205 0.00 0.00 +0.165 C ENDROOT BRANCH 1 4 ATOM 2 N LIG 1 -2.172 -0.626 -0.528 0.00 0.00 -0.308 N ATOM 3 H LIG 1 -2.298 -0.484 -1.527 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 -1.002 -1.210 -0.092 0.00 0.00 +0.234 C ATOM 5 O LIG 1 -0.699 -1.268 1.101 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 -2.937 0.285 0.329 0.00 0.00 +0.104 C BRANCH 6 7 ATOM 7 C LIG 1 -2.204 1.652 0.353 0.00 0.00 +0.028 C BRANCH 7 8 ATOM 8 C LIG 1 -2.763 2.639 1.403 0.00 0.00 -0.009 C ATOM 9 C LIG 1 -1.656 3.080 2.378 0.00 0.00 +0.003 C ATOM 10 C LIG 1 -2.171 4.086 3.406 0.00 0.00 +0.000 C ATOM 11 C LIG 1 -2.825 5.291 2.740 0.00 0.00 +0.000 C ATOM 12 C LIG 1 -3.912 4.873 1.755 0.00 0.00 +0.000 C ATOM 13 C LIG 1 -3.385 3.873 0.728 0.00 0.00 +0.003 C ENDBRANCH 7 8 ENDBRANCH 6 7 BRANCH 6 14 ATOM 14 C LIG 1 -4.394 0.417 -0.181 0.00 0.00 +0.163 C BRANCH 14 15 ATOM 15 O LIG 1 -4.429 0.543 -1.614 0.00 0.00 -0.387 OA ATOM 16 H LIG 1 -4.075 1.425 -1.835 0.00 0.00 +0.210 HD ENDBRANCH 14 15 BRANCH 14 17 ATOM 17 C LIG 1 -5.339 -0.720 0.273 0.00 0.00 +0.145 C BRANCH 17 18 ATOM 18 O LIG 1 -6.666 -0.414 -0.173 0.00 0.00 -0.389 OA ATOM 19 H LIG 1 -6.568 -0.040 -1.069 0.00 0.00 +0.210 HD ENDBRANCH 17 18 BRANCH 17 20 ATOM 20 C LIG 1 -4.994 -2.174 -0.085 0.00 0.00 +0.037 C BRANCH 20 22 ATOM 21 C LIG 1 -6.085 -2.349 -2.418 0.00 0.00 +0.007 C ATOM 22 C LIG 1 -4.841 -2.589 -1.563 0.00 0.00 -0.015 C ATOM 23 C LIG 1 -4.489 -4.084 -1.620 0.00 0.00 +0.007 C ENDBRANCH 20 22 ENDBRANCH 17 20 ENDBRANCH 14 17 ENDBRANCH 6 14 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 24 ATOM 24 N LIG 1 1.275 -1.614 -0.908 0.00 0.00 -0.302 N ATOM 25 H LIG 1 1.711 -2.236 -0.234 0.00 0.00 +0.150 HD ATOM 26 C LIG 1 1.807 -0.354 -1.086 0.00 0.00 +0.234 C ATOM 27 O LIG 1 1.167 0.547 -1.639 0.00 0.00 -0.274 OA BRANCH 26 28 ATOM 28 C LIG 1 3.251 -0.140 -0.588 0.00 0.00 +0.166 C BRANCH 28 29 ATOM 29 N LIG 1 3.631 1.210 -0.997 0.00 0.00 -0.269 N ATOM 30 H LIG 1 2.921 1.815 -1.395 0.00 0.00 +0.153 HD ATOM 31 C LIG 1 4.923 1.608 -1.115 0.00 0.00 +0.401 C ATOM 32 O LIG 1 5.888 0.925 -0.811 0.00 0.00 -0.226 OA BRANCH 31 33 ATOM 33 O LIG 1 4.948 2.861 -1.618 0.00 0.00 -0.445 OA BRANCH 33 34 ATOM 34 C LIG 1 6.207 3.549 -1.836 0.00 0.00 +0.107 C ATOM 35 C LIG 1 7.073 2.816 -2.868 0.00 0.00 +0.055 C ATOM 36 C LIG 1 6.952 3.773 -0.515 0.00 0.00 +0.055 C ATOM 37 C LIG 1 5.807 4.915 -2.414 0.00 0.00 +0.055 C ENDBRANCH 33 34 ENDBRANCH 31 33 ENDBRANCH 28 29 BRANCH 28 38 ATOM 38 C LIG 1 3.366 -0.300 0.940 0.00 0.00 +0.067 C BRANCH 38 39 ATOM 39 C LIG 1 3.700 -1.709 1.371 0.00 0.00 -0.045 A ATOM 40 C LIG 1 4.920 -2.290 0.994 0.00 0.00 +0.004 A ATOM 41 C LIG 1 5.222 -3.603 1.355 0.00 0.00 +0.000 A ATOM 42 C LIG 1 4.313 -4.343 2.108 0.00 0.00 +0.000 A ATOM 43 C LIG 1 3.111 -3.764 2.512 0.00 0.00 +0.000 A ATOM 44 C LIG 1 2.804 -2.452 2.150 0.00 0.00 +0.004 A ENDBRANCH 38 39 ENDBRANCH 28 38 ENDBRANCH 26 28 ENDBRANCH 1 24 BRANCH 1 45 ATOM 45 C LIG 1 -0.493 -3.311 -1.422 0.00 0.00 +0.086 C BRANCH 45 46 ATOM 46 C LIG 1 -0.154 -4.247 -0.306 0.00 0.00 +0.038 A ATOM 47 N LIG 1 -0.629 -4.127 0.980 0.00 0.00 -0.348 N ATOM 48 H LIG 1 -1.172 -3.359 1.361 0.00 0.00 +0.166 HD ATOM 49 C LIG 1 -0.173 -5.198 1.693 0.00 0.00 +0.196 A ATOM 50 N LIG 1 0.583 -5.979 0.960 0.00 0.00 -0.244 NA ATOM 51 C LIG 1 0.611 -5.394 -0.280 0.00 0.00 +0.133 A ENDBRANCH 45 46 ENDBRANCH 1 45 TORSDOF 19