REMARK Name = BDB045195 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.534 0.677 -0.274 0.00 0.00 -0.047 A ATOM 2 C LIG 1 -0.792 0.095 -1.306 0.00 0.00 +0.007 A ATOM 3 C LIG 1 0.534 0.476 -1.520 0.00 0.00 +0.046 A ATOM 4 C LIG 1 1.142 1.440 -0.711 0.00 0.00 +0.121 A ATOM 5 C LIG 1 0.406 2.020 0.321 0.00 0.00 +0.046 A ATOM 6 C LIG 1 -0.923 1.639 0.539 0.00 0.00 +0.007 A ENDROOT BRANCH 1 7 ATOM 7 C LIG 1 -2.964 0.258 -0.024 0.00 0.00 +0.035 C BRANCH 7 8 ATOM 8 C LIG 1 -3.027 -0.985 0.870 0.00 0.00 +0.010 C BRANCH 8 13 ATOM 9 C LIG 1 -6.842 -0.526 -1.408 0.00 0.00 +0.403 C ATOM 10 N LIG 1 -6.097 -0.752 -0.278 0.00 0.00 -0.266 N ATOM 11 C LIG 1 -6.162 0.127 0.873 0.00 0.00 +0.126 C ATOM 12 C LIG 1 -5.396 -0.613 1.964 0.00 0.00 +0.119 C ATOM 13 C LIG 1 -4.430 -1.541 1.201 0.00 0.00 +0.022 C ATOM 14 C LIG 1 -5.237 -1.896 -0.052 0.00 0.00 +0.115 C ATOM 15 O LIG 1 -7.583 0.438 -1.551 0.00 0.00 -0.226 OA BRANCH 12 16 ATOM 16 C LIG 1 -4.755 0.308 2.961 0.00 0.00 +0.310 C ATOM 17 O LIG 1 -4.758 1.526 2.952 0.00 0.00 -0.251 OA BRANCH 16 18 ATOM 18 O LIG 1 -4.153 -0.366 3.961 0.00 0.00 -0.480 OA ATOM 19 H LIG 1 -3.798 0.333 4.549 0.00 0.00 +0.295 HD ENDBRANCH 16 18 ENDBRANCH 12 16 BRANCH 9 20 ATOM 20 O LIG 1 -6.658 -1.502 -2.337 0.00 0.00 -0.451 OA BRANCH 20 22 ATOM 21 C LIG 1 -8.775 -1.956 -3.419 0.00 0.00 +0.048 C ATOM 22 C LIG 1 -7.392 -1.348 -3.559 0.00 0.00 +0.230 C ENDBRANCH 20 22 ENDBRANCH 9 20 ENDBRANCH 8 13 ENDBRANCH 7 8 ENDBRANCH 1 7 BRANCH 4 23 ATOM 23 O LIG 1 2.443 1.703 -1.030 0.00 0.00 -0.492 OA BRANCH 23 24 ATOM 24 C LIG 1 3.152 2.708 -0.298 0.00 0.00 +0.235 C BRANCH 24 25 ATOM 25 C LIG 1 3.754 2.154 0.994 0.00 0.00 +0.100 C BRANCH 25 26 ATOM 26 C LIG 1 4.909 1.251 0.744 0.00 0.00 +0.086 A ATOM 27 C LIG 1 4.925 -0.090 0.422 0.00 0.00 +0.126 A ATOM 28 C LIG 1 3.897 -1.119 0.194 0.00 0.00 +0.088 C ATOM 29 O LIG 1 6.230 -0.473 0.289 0.00 0.00 -0.440 OA ATOM 30 C LIG 1 6.948 0.668 0.543 0.00 0.00 +0.228 A ATOM 31 N LIG 1 6.201 1.720 0.822 0.00 0.00 -0.214 NA BRANCH 30 32 ATOM 32 C LIG 1 8.403 0.561 0.473 0.00 0.00 +0.037 A ATOM 33 C LIG 1 9.194 1.692 0.728 0.00 0.00 +0.013 A ATOM 34 C LIG 1 10.588 1.621 0.669 0.00 0.00 +0.001 A ATOM 35 C LIG 1 11.211 0.415 0.353 0.00 0.00 +0.000 A ATOM 36 C LIG 1 10.441 -0.718 0.096 0.00 0.00 +0.001 A ATOM 37 C LIG 1 9.046 -0.645 0.156 0.00 0.00 +0.013 A ENDBRANCH 30 32 ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 4 23 TORSDOF 12