REMARK Name = BDB030680 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.036 0.324 -0.966 0.00 0.00 +0.054 A ATOM 2 C LIG 1 -2.106 -0.390 0.254 0.00 0.00 +0.057 A ATOM 3 C LIG 1 -1.024 -1.160 0.692 0.00 0.00 +0.056 A ATOM 4 C LIG 1 0.136 -1.252 -0.097 0.00 0.00 +0.104 A ATOM 5 C LIG 1 0.201 -0.541 -1.297 0.00 0.00 +0.151 A ATOM 6 F LIG 1 1.296 -0.556 -2.069 0.00 0.00 -0.203 F ATOM 7 C LIG 1 -0.867 0.245 -1.728 0.00 0.00 +0.065 A ENDROOT BRANCH 1 12 ATOM 8 C LIG 1 -6.215 3.508 -3.037 0.00 0.00 +0.105 C ATOM 9 N LIG 1 -4.917 2.854 -2.881 0.00 0.00 -0.302 NA ATOM 10 C LIG 1 -5.076 1.379 -2.906 0.00 0.00 +0.103 C ATOM 11 C LIG 1 -3.741 0.640 -2.658 0.00 0.00 +0.120 C ATOM 12 N LIG 1 -3.173 1.074 -1.359 0.00 0.00 -0.326 N ATOM 13 C LIG 1 -2.933 2.537 -1.354 0.00 0.00 +0.120 C ATOM 14 C LIG 1 -4.269 3.275 -1.618 0.00 0.00 +0.103 C ENDBRANCH 1 12 BRANCH 4 15 ATOM 15 N LIG 1 1.203 -2.078 0.333 0.00 0.00 -0.216 N ATOM 16 N LIG 1 1.210 -2.635 1.567 0.00 0.00 -0.060 NA ATOM 17 N LIG 1 2.286 -3.398 1.683 0.00 0.00 -0.124 NA ATOM 18 C LIG 1 3.002 -3.317 0.520 0.00 0.00 +0.167 A ATOM 19 C LIG 1 2.326 -2.479 -0.347 0.00 0.00 +0.149 A BRANCH 18 20 ATOM 20 C LIG 1 4.197 -4.108 0.268 0.00 0.00 +0.266 C ATOM 21 N LIG 1 5.080 -3.656 -0.697 0.00 0.00 -0.310 N ATOM 22 H LIG 1 5.678 -4.447 -0.909 0.00 0.00 +0.149 HD ATOM 23 O LIG 1 4.418 -5.190 0.809 0.00 0.00 -0.268 OA BRANCH 21 24 ATOM 24 C LIG 1 5.890 -2.465 -0.446 0.00 0.00 +0.106 C BRANCH 24 25 ATOM 25 C LIG 1 5.281 -1.164 -0.969 0.00 0.00 +0.034 C BRANCH 25 26 ATOM 26 C LIG 1 6.341 -0.076 -1.200 0.00 0.00 +0.086 C BRANCH 26 27 ATOM 27 N LIG 1 7.185 0.185 -0.034 0.00 0.00 -0.298 NA ATOM 28 C LIG 1 6.485 0.836 1.082 0.00 0.00 +0.112 C ATOM 29 C LIG 1 7.453 1.084 2.252 0.00 0.00 +0.175 C ATOM 30 O LIG 1 8.634 1.820 1.915 0.00 0.00 -0.377 OA ATOM 31 C LIG 1 8.739 2.118 0.524 0.00 0.00 +0.175 C ATOM 32 C LIG 1 8.422 0.915 -0.382 0.00 0.00 +0.112 C ENDBRANCH 26 27 ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 21 24 ENDBRANCH 18 20 ENDBRANCH 4 15 BRANCH 2 33 ATOM 33 N LIG 1 -3.336 -0.283 0.934 0.00 0.00 -0.280 N ATOM 34 H LIG 1 -3.998 0.293 0.415 0.00 0.00 +0.155 HD ATOM 35 C LIG 1 -3.709 -0.846 2.126 0.00 0.00 +0.250 C ATOM 36 O LIG 1 -3.017 -1.497 2.895 0.00 0.00 -0.270 OA BRANCH 35 37 ATOM 37 C LIG 1 -5.129 -0.544 2.472 0.00 0.00 +0.065 A ATOM 38 C LIG 1 -6.273 -1.061 1.728 0.00 0.00 +0.073 A ATOM 39 C LIG 1 -7.520 -0.730 2.126 0.00 0.00 +0.083 A ATOM 40 C LIG 1 -7.730 0.157 3.298 0.00 0.00 +0.249 A ATOM 41 O LIG 1 -8.855 0.497 3.641 0.00 0.00 -0.268 OA ATOM 42 N LIG 1 -6.592 0.567 3.948 0.00 0.00 -0.328 N ATOM 43 H LIG 1 -6.736 1.156 4.763 0.00 0.00 +0.168 HD ATOM 44 C LIG 1 -5.321 0.229 3.555 0.00 0.00 +0.099 A BRANCH 38 45 ATOM 45 C LIG 1 -6.034 -1.973 0.564 0.00 0.00 +0.418 C ATOM 46 F LIG 1 -7.182 -2.539 0.111 0.00 0.00 -0.166 F ATOM 47 F LIG 1 -5.190 -2.992 0.855 0.00 0.00 -0.166 F ATOM 48 F LIG 1 -5.507 -1.296 -0.490 0.00 0.00 -0.166 F ENDBRANCH 38 45 ENDBRANCH 35 37 ENDBRANCH 2 33 TORSDOF 10