REMARK Name = BDB005023 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.085 -0.226 -2.361 0.00 0.00 -0.029 A ATOM 2 C LIG 1 0.906 -0.205 -1.598 0.00 0.00 +0.028 A ATOM 3 C LIG 1 -0.099 -1.154 -1.805 0.00 0.00 +0.034 A ATOM 4 C LIG 1 0.084 -2.134 -2.788 0.00 0.00 +0.023 A ATOM 5 C LIG 1 1.256 -2.172 -3.545 0.00 0.00 +0.002 A ATOM 6 C LIG 1 2.252 -1.222 -3.333 0.00 0.00 +0.005 A ENDROOT BRANCH 3 7 ATOM 7 N LIG 1 -1.321 -1.170 -1.096 0.00 0.00 -0.281 N ATOM 8 H LIG 1 -1.977 -1.883 -1.386 0.00 0.00 +0.155 HD ATOM 9 C LIG 1 -1.665 -0.389 -0.011 0.00 0.00 +0.248 C ATOM 10 O LIG 1 -0.916 0.349 0.616 0.00 0.00 -0.270 OA BRANCH 9 11 ATOM 11 C LIG 1 -3.083 -0.510 0.452 0.00 0.00 +0.038 A ATOM 12 C LIG 1 -4.131 -0.843 -0.414 0.00 0.00 +0.027 A ATOM 13 C LIG 1 -5.463 -0.925 0.053 0.00 0.00 +0.076 A ATOM 14 C LIG 1 -5.749 -0.645 1.405 0.00 0.00 +0.042 A ATOM 15 C LIG 1 -4.688 -0.301 2.258 0.00 0.00 +0.024 A ATOM 16 C LIG 1 -3.373 -0.232 1.789 0.00 0.00 +0.015 A BRANCH 14 17 ATOM 17 N LIG 1 -7.075 -0.678 1.857 0.00 0.00 -0.325 N ATOM 18 C LIG 1 -7.349 -1.545 3.030 0.00 0.00 +0.133 C ATOM 19 C LIG 1 -7.718 -0.721 4.274 0.00 0.00 +0.178 C ATOM 20 O LIG 1 -8.848 0.145 4.085 0.00 0.00 -0.377 OA ATOM 21 C LIG 1 -9.010 0.585 2.726 0.00 0.00 +0.178 C ATOM 22 C LIG 1 -7.681 0.673 1.963 0.00 0.00 +0.133 C ENDBRANCH 14 17 BRANCH 13 23 ATOM 23 C LIG 1 -6.564 -1.314 -0.910 0.00 0.00 +0.419 C ATOM 24 F LIG 1 -6.080 -1.633 -2.151 0.00 0.00 -0.166 F ATOM 25 F LIG 1 -7.471 -0.319 -1.133 0.00 0.00 -0.166 F ATOM 26 F LIG 1 -7.272 -2.414 -0.525 0.00 0.00 -0.166 F ENDBRANCH 13 23 ENDBRANCH 9 11 ENDBRANCH 3 7 BRANCH 1 27 ATOM 27 C LIG 1 3.162 0.816 -2.139 0.00 0.00 +0.138 C BRANCH 27 28 ATOM 28 N LIG 1 4.351 0.159 -1.612 0.00 0.00 -0.324 N ATOM 29 H LIG 1 4.127 -0.350 -0.762 0.00 0.00 +0.148 HD BRANCH 28 33 ATOM 30 C LIG 1 8.910 0.856 -0.144 0.00 0.00 +0.063 A ATOM 31 C LIG 1 7.700 1.378 -0.639 0.00 0.00 +0.088 A ATOM 32 C LIG 1 6.649 0.470 -0.868 0.00 0.00 +0.041 A ATOM 33 C LIG 1 5.447 1.013 -1.368 0.00 0.00 +0.130 A ATOM 34 N LIG 1 5.318 2.316 -1.655 0.00 0.00 -0.220 NA ATOM 35 C LIG 1 6.372 3.092 -1.410 0.00 0.00 +0.223 A ATOM 36 C LIG 1 6.833 -0.916 -0.619 0.00 0.00 +0.013 A ATOM 37 C LIG 1 8.036 -1.407 -0.134 0.00 0.00 +0.002 A ATOM 38 N LIG 1 7.544 2.695 -0.907 0.00 0.00 -0.235 NA ATOM 39 C LIG 1 9.074 -0.521 0.104 0.00 0.00 +0.015 A BRANCH 30 43 ATOM 40 N LIG 1 9.923 3.053 0.268 0.00 0.00 -0.325 N ATOM 41 H LIG 1 9.073 3.465 -0.108 0.00 0.00 +0.145 HD ATOM 42 H LIG 1 10.761 3.618 0.267 0.00 0.00 +0.145 HD ATOM 43 C LIG 1 10.106 1.707 0.129 0.00 0.00 +0.244 C ATOM 44 O LIG 1 11.230 1.226 0.222 0.00 0.00 -0.270 OA ENDBRANCH 30 43 ENDBRANCH 28 33 ENDBRANCH 27 28 ENDBRANCH 1 27 TORSDOF 8