REMARK Name = BDB020398 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.616 1.213 -0.609 0.00 0.00 +0.233 C ATOM 2 N LIG 1 -0.474 0.531 -0.087 0.00 0.00 -0.286 N ATOM 3 C LIG 1 -1.770 1.239 -0.089 0.00 0.00 +0.179 C ATOM 4 C LIG 1 -2.985 0.297 -0.201 0.00 0.00 +0.141 C ATOM 5 N LIG 1 -2.927 -0.880 0.674 0.00 0.00 -0.282 N ATOM 6 C LIG 1 -1.679 -1.117 1.399 0.00 0.00 +0.128 C ATOM 7 C LIG 1 -0.466 -0.809 0.507 0.00 0.00 +0.127 C ATOM 8 O LIG 1 0.475 2.372 -1.024 0.00 0.00 -0.274 OA ENDROOT BRANCH 5 9 ATOM 9 C LIG 1 -3.981 -1.740 0.799 0.00 0.00 +0.282 C ATOM 10 O LIG 1 -5.062 -1.420 0.038 0.00 0.00 -0.455 OA ATOM 11 C LIG 1 -6.107 -2.269 0.509 0.00 0.00 +0.231 C ATOM 12 C LIG 1 -5.352 -3.387 1.217 0.00 0.00 +0.152 C ATOM 13 C LIG 1 -6.040 -3.858 2.487 0.00 0.00 +0.037 C ATOM 14 N LIG 1 -4.043 -2.796 1.543 0.00 0.00 -0.230 NA BRANCH 11 15 ATOM 15 C LIG 1 -6.973 -2.747 -0.635 0.00 0.00 -0.004 A ATOM 16 C LIG 1 -8.356 -2.903 -0.447 0.00 0.00 +0.022 A ATOM 17 C LIG 1 -9.160 -3.366 -1.490 0.00 0.00 +0.018 A ATOM 18 BR LIG 1 -11.020 -3.567 -1.218 0.00 0.00 -0.050 Br ATOM 19 C LIG 1 -8.604 -3.685 -2.727 0.00 0.00 +0.015 A ATOM 20 C LIG 1 -7.232 -3.539 -2.923 0.00 0.00 +0.001 A ATOM 21 C LIG 1 -6.422 -3.075 -1.884 0.00 0.00 +0.007 A ENDBRANCH 11 15 ENDBRANCH 5 9 BRANCH 3 22 ATOM 22 C LIG 1 -1.893 2.162 1.145 0.00 0.00 +0.235 C ATOM 23 N LIG 1 -2.860 3.143 1.031 0.00 0.00 -0.310 N ATOM 24 H LIG 1 -3.258 3.337 0.121 0.00 0.00 +0.149 HD ATOM 25 O LIG 1 -1.209 2.020 2.158 0.00 0.00 -0.274 OA BRANCH 23 26 ATOM 26 C LIG 1 -3.027 4.163 2.042 0.00 0.00 +0.139 C BRANCH 26 27 ATOM 27 C LIG 1 -2.719 5.522 1.468 0.00 0.00 -0.029 A ATOM 28 C LIG 1 -3.746 6.438 1.198 0.00 0.00 +0.025 A ATOM 29 C LIG 1 -3.446 7.683 0.643 0.00 0.00 +0.041 A ATOM 30 CL LIG 1 -4.718 8.794 0.309 0.00 0.00 -0.084 Cl ATOM 31 C LIG 1 -2.129 8.031 0.352 0.00 0.00 +0.020 A ATOM 32 C LIG 1 -1.101 7.127 0.619 0.00 0.00 +0.002 A ATOM 33 C LIG 1 -1.395 5.880 1.173 0.00 0.00 +0.005 A ENDBRANCH 26 27 ENDBRANCH 23 26 ENDBRANCH 3 22 BRANCH 1 34 ATOM 34 C LIG 1 2.020 0.559 -0.718 0.00 0.00 +0.141 C BRANCH 34 35 ATOM 35 N LIG 1 2.022 -0.691 -1.514 0.00 0.00 -0.303 NA ATOM 36 H LIG 1 1.529 -1.421 -1.011 0.00 0.00 +0.123 HD BRANCH 35 38 ATOM 37 C LIG 1 2.443 0.232 -3.782 0.00 0.00 +0.023 C ATOM 38 C LIG 1 1.496 -0.556 -2.878 0.00 0.00 +0.048 C ATOM 39 C LIG 1 1.297 -1.964 -3.449 0.00 0.00 +0.023 C ENDBRANCH 35 38 ENDBRANCH 34 35 BRANCH 34 40 ATOM 40 C LIG 1 2.685 0.352 0.656 0.00 0.00 +0.028 C BRANCH 40 41 ATOM 41 C LIG 1 4.204 0.588 0.671 0.00 0.00 +0.003 C BRANCH 41 42 ATOM 42 C LIG 1 4.989 -0.333 -0.269 0.00 0.00 +0.015 C BRANCH 42 43 ATOM 43 C LIG 1 6.511 -0.151 -0.157 0.00 0.00 +0.084 C BRANCH 43 44 ATOM 44 N LIG 1 7.064 -0.426 1.178 0.00 0.00 -0.302 NA ATOM 45 C LIG 1 6.968 -1.836 1.587 0.00 0.00 +0.084 C ATOM 46 C LIG 1 7.920 -2.771 0.836 0.00 0.00 +0.015 C ATOM 47 C LIG 1 9.362 -2.281 0.927 0.00 0.00 +0.002 C ATOM 48 C LIG 1 9.469 -0.811 0.534 0.00 0.00 +0.015 C ATOM 49 C LIG 1 8.454 0.044 1.298 0.00 0.00 +0.084 C ENDBRANCH 43 44 ENDBRANCH 42 43 ENDBRANCH 41 42 ENDBRANCH 40 41 ENDBRANCH 34 40 ENDBRANCH 1 34 TORSDOF 13