REMARK Name = BDB005322 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.828 0.721 -0.652 0.00 0.00 +0.146 A ATOM 2 N LIG 1 0.975 -0.295 -0.209 0.00 0.00 -0.322 N ATOM 3 C LIG 1 -0.265 0.067 -0.636 0.00 0.00 +0.077 A ATOM 4 C LIG 1 -1.662 -0.410 -0.572 0.00 0.00 +0.161 C ATOM 5 N LIG 1 -2.334 0.736 -1.262 0.00 0.00 -0.250 N ATOM 6 C LIG 1 -1.416 1.703 -1.760 0.00 0.00 +0.272 C ATOM 7 O LIG 1 -1.618 2.674 -2.471 0.00 0.00 -0.268 OA ATOM 8 C LIG 1 -0.129 1.241 -1.302 0.00 0.00 +0.150 A ATOM 9 N LIG 1 1.162 1.637 -1.351 0.00 0.00 -0.222 NA ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -3.743 0.802 -1.457 0.00 0.00 +0.074 A ATOM 11 C LIG 1 -4.427 2.029 -1.515 0.00 0.00 +0.163 A ATOM 12 F LIG 1 -3.782 3.180 -1.274 0.00 0.00 -0.202 F ATOM 13 C LIG 1 -5.808 2.072 -1.720 0.00 0.00 +0.078 A ATOM 14 CL LIG 1 -6.639 3.580 -1.801 0.00 0.00 -0.081 Cl ATOM 15 C LIG 1 -6.536 0.893 -1.857 0.00 0.00 +0.023 A ATOM 16 C LIG 1 -5.881 -0.332 -1.769 0.00 0.00 +0.003 A ATOM 17 C LIG 1 -4.498 -0.375 -1.567 0.00 0.00 +0.026 A ENDBRANCH 5 10 BRANCH 4 18 ATOM 18 C LIG 1 -2.154 -0.640 0.853 0.00 0.00 -0.018 A ATOM 19 C LIG 1 -2.520 -1.924 1.328 0.00 0.00 -0.044 A ATOM 20 C LIG 1 -2.487 -3.159 0.468 0.00 0.00 +0.044 C ATOM 21 C LIG 1 -2.976 -2.064 2.653 0.00 0.00 +0.023 A ATOM 22 C LIG 1 -3.045 -0.965 3.507 0.00 0.00 +0.041 A ATOM 23 CL LIG 1 -3.588 -1.172 5.125 0.00 0.00 -0.084 Cl ATOM 24 C LIG 1 -2.668 0.294 3.059 0.00 0.00 +0.020 A ATOM 25 C LIG 1 -2.233 0.455 1.742 0.00 0.00 +0.007 A ENDBRANCH 4 18 BRANCH 1 27 ATOM 26 C LIG 1 3.770 1.394 0.761 0.00 0.00 +0.149 A ATOM 27 C LIG 1 3.263 0.811 -0.399 0.00 0.00 +0.062 A ATOM 28 C LIG 1 4.161 0.343 -1.368 0.00 0.00 +0.039 A ATOM 29 C LIG 1 5.535 0.417 -1.125 0.00 0.00 +0.056 A ATOM 30 N LIG 1 6.027 0.912 0.039 0.00 0.00 -0.255 NA ATOM 31 C LIG 1 5.143 1.395 0.943 0.00 0.00 +0.157 A BRANCH 26 33 ATOM 32 C LIG 1 2.545 3.217 1.449 0.00 0.00 +0.277 C ATOM 33 O LIG 1 2.975 1.888 1.757 0.00 0.00 -0.493 OA ENDBRANCH 26 33 BRANCH 29 34 ATOM 34 C LIG 1 6.557 -0.156 -2.077 0.00 0.00 +0.173 C BRANCH 34 35 ATOM 35 C LIG 1 6.247 0.032 -3.499 0.00 0.00 +0.069 C ATOM 36 N LIG 1 5.998 0.122 -4.630 0.00 0.00 -0.196 NA ENDBRANCH 34 35 ENDBRANCH 29 34 ENDBRANCH 1 27 BRANCH 2 37 ATOM 37 C LIG 1 1.290 -1.501 0.547 0.00 0.00 +0.083 C ATOM 38 C LIG 1 1.730 -1.226 1.982 0.00 0.00 +0.030 C ATOM 39 C LIG 1 2.256 -2.436 -0.182 0.00 0.00 +0.030 C ENDBRANCH 2 37 TORSDOF 7