REMARK Name = BDB025042 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 5.862 -1.065 0.084 0.00 0.00 +0.407 C ATOM 2 N LIG 1 4.949 -0.077 0.492 0.00 0.00 -0.234 N ATOM 3 C LIG 1 5.494 1.020 1.320 0.00 0.00 +0.082 C ATOM 4 C LIG 1 6.367 1.968 0.478 0.00 0.00 +0.028 C ATOM 5 C LIG 1 4.441 1.872 2.048 0.00 0.00 +0.027 C ATOM 6 C LIG 1 3.272 1.021 2.494 0.00 0.00 +0.041 C ATOM 7 C LIG 1 2.673 0.403 1.264 0.00 0.00 +0.002 A ATOM 8 C LIG 1 1.279 0.330 1.062 0.00 0.00 +0.094 A ATOM 9 N LIG 1 0.269 0.792 1.858 0.00 0.00 -0.228 NA ATOM 10 C LIG 1 -0.860 0.499 1.240 0.00 0.00 +0.155 A ATOM 11 N LIG 1 -0.616 -0.157 0.052 0.00 0.00 -0.321 N ATOM 12 C LIG 1 0.764 -0.264 -0.082 0.00 0.00 +0.070 A ATOM 13 C LIG 1 1.593 -0.791 -1.076 0.00 0.00 +0.030 A ATOM 14 C LIG 1 2.977 -0.716 -0.869 0.00 0.00 +0.026 A ATOM 15 C LIG 1 3.531 -0.148 0.286 0.00 0.00 +0.045 A ATOM 16 O LIG 1 7.074 -0.989 0.277 0.00 0.00 -0.226 OA ENDROOT BRANCH 11 17 ATOM 17 C LIG 1 -1.549 -0.626 -0.964 0.00 0.00 +0.090 C ATOM 18 C LIG 1 -2.720 -1.474 -0.461 0.00 0.00 +0.039 C ATOM 19 C LIG 1 -3.482 -2.131 -1.629 0.00 0.00 +0.100 C ATOM 20 C LIG 1 -3.370 -1.359 -2.952 0.00 0.00 +0.015 C ATOM 21 C LIG 1 -3.235 0.142 -2.732 0.00 0.00 +0.003 C ATOM 22 C LIG 1 -2.003 0.505 -1.899 0.00 0.00 +0.025 C BRANCH 19 23 ATOM 23 C LIG 1 -2.992 -3.542 -1.846 0.00 0.00 +0.308 C ATOM 24 O LIG 1 -1.841 -3.932 -1.743 0.00 0.00 -0.251 OA BRANCH 23 25 ATOM 25 O LIG 1 -3.978 -4.382 -2.219 0.00 0.00 -0.480 OA ATOM 26 H LIG 1 -3.528 -5.247 -2.329 0.00 0.00 +0.295 HD ENDBRANCH 23 25 ENDBRANCH 19 23 ENDBRANCH 11 17 BRANCH 10 27 ATOM 27 C LIG 1 -2.240 0.958 1.901 0.00 0.00 +0.169 C ATOM 28 C LIG 1 -2.211 0.783 3.434 0.00 0.00 +0.060 C ATOM 29 C LIG 1 -3.107 -0.067 2.611 0.00 0.00 +0.060 C BRANCH 27 30 ATOM 30 O LIG 1 -2.766 2.276 1.591 0.00 0.00 -0.461 OA BRANCH 30 31 ATOM 31 C LIG 1 -3.884 2.385 0.794 0.00 0.00 +0.234 A ATOM 32 N LIG 1 -4.654 1.311 0.516 0.00 0.00 -0.219 NA ATOM 33 C LIG 1 -5.770 1.574 -0.206 0.00 0.00 +0.134 A ATOM 34 C LIG 1 -6.089 2.844 -0.659 0.00 0.00 +0.130 A ATOM 35 N LIG 1 -5.314 3.918 -0.398 0.00 0.00 -0.256 NA ATOM 36 C LIG 1 -4.210 3.660 0.347 0.00 0.00 +0.177 A ENDBRANCH 30 31 ENDBRANCH 27 30 ENDBRANCH 10 27 BRANCH 1 38 ATOM 37 C LIG 1 6.216 -3.181 -0.880 0.00 0.00 +0.282 C ATOM 38 O LIG 1 5.293 -2.163 -0.492 0.00 0.00 -0.453 OA ENDBRANCH 1 38 TORSDOF 7