REMARK Name = BDB005522 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.168 0.963 0.315 0.00 0.00 +0.149 A ATOM 2 N LIG 1 -0.634 -0.185 0.429 0.00 0.00 -0.322 N ATOM 3 C LIG 1 -1.905 0.276 0.583 0.00 0.00 +0.077 A ATOM 4 C LIG 1 -3.282 -0.221 0.811 0.00 0.00 +0.161 C ATOM 5 N LIG 1 -3.991 1.092 0.991 0.00 0.00 -0.250 N ATOM 6 C LIG 1 -3.136 2.210 0.788 0.00 0.00 +0.272 C ATOM 7 O LIG 1 -3.387 3.403 0.829 0.00 0.00 -0.268 OA ATOM 8 C LIG 1 -1.835 1.632 0.554 0.00 0.00 +0.150 A ATOM 9 N LIG 1 -0.575 2.067 0.339 0.00 0.00 -0.222 NA ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -5.379 1.181 1.333 0.00 0.00 +0.074 A ATOM 11 C LIG 1 -6.083 0.100 1.893 0.00 0.00 +0.163 A ATOM 12 F LIG 1 -5.445 -1.040 2.204 0.00 0.00 -0.202 F ATOM 13 C LIG 1 -7.446 0.194 2.197 0.00 0.00 +0.078 A ATOM 14 CL LIG 1 -8.281 -1.150 2.882 0.00 0.00 -0.081 Cl ATOM 15 C LIG 1 -8.141 1.374 1.959 0.00 0.00 +0.023 A ATOM 16 C LIG 1 -7.464 2.463 1.420 0.00 0.00 +0.003 A ATOM 17 C LIG 1 -6.101 2.366 1.114 0.00 0.00 +0.026 A ENDBRANCH 5 10 BRANCH 1 19 ATOM 18 C LIG 1 2.528 0.500 1.062 0.00 0.00 +0.230 A ATOM 19 C LIG 1 1.615 0.986 0.151 0.00 0.00 +0.097 A ATOM 20 C LIG 1 2.192 1.580 -0.945 0.00 0.00 +0.131 A ATOM 21 N LIG 1 3.524 1.633 -1.164 0.00 0.00 -0.222 NA ATOM 22 C LIG 1 4.338 1.101 -0.239 0.00 0.00 +0.221 A ATOM 23 N LIG 1 3.865 0.526 0.878 0.00 0.00 -0.179 NA BRANCH 22 24 ATOM 24 N LIG 1 5.726 1.176 -0.427 0.00 0.00 -0.297 N ATOM 25 C LIG 1 6.114 1.421 -1.829 0.00 0.00 +0.139 C ATOM 26 C LIG 1 7.620 1.730 -1.896 0.00 0.00 +0.132 C ATOM 27 C LIG 1 8.439 0.621 -1.239 0.00 0.00 +0.034 C ATOM 28 C LIG 1 7.969 0.367 0.192 0.00 0.00 +0.021 C ATOM 29 C LIG 1 6.463 0.109 0.260 0.00 0.00 +0.108 C BRANCH 26 30 ATOM 30 O LIG 1 7.889 2.966 -1.225 0.00 0.00 -0.390 OA ATOM 31 H LIG 1 7.263 3.002 -0.474 0.00 0.00 +0.210 HD ENDBRANCH 26 30 ENDBRANCH 22 24 BRANCH 18 33 ATOM 32 C LIG 1 3.038 -0.314 3.203 0.00 0.00 +0.279 C ATOM 33 O LIG 1 2.034 -0.078 2.220 0.00 0.00 -0.479 OA ENDBRANCH 18 33 ENDBRANCH 1 19 BRANCH 4 34 ATOM 34 C LIG 1 -3.837 -1.008 -0.369 0.00 0.00 -0.021 A ATOM 35 C LIG 1 -4.288 -2.326 -0.184 0.00 0.00 +0.007 A ATOM 36 C LIG 1 -4.809 -3.063 -1.252 0.00 0.00 +0.019 A ATOM 37 C LIG 1 -4.888 -2.494 -2.526 0.00 0.00 +0.052 A ATOM 38 C LIG 1 -4.447 -1.184 -2.725 0.00 0.00 +0.019 A ATOM 39 C LIG 1 -3.928 -0.447 -1.656 0.00 0.00 +0.007 A BRANCH 37 40 ATOM 40 C LIG 1 -5.419 -3.251 -3.621 0.00 0.00 +0.099 C ATOM 41 N LIG 1 -5.844 -3.868 -4.508 0.00 0.00 -0.191 NA ENDBRANCH 37 40 ENDBRANCH 4 34 BRANCH 2 42 ATOM 42 C LIG 1 -0.175 -1.569 0.352 0.00 0.00 +0.083 C ATOM 43 C LIG 1 -0.692 -2.437 1.498 0.00 0.00 +0.030 C ATOM 44 C LIG 1 -0.454 -2.193 -1.014 0.00 0.00 +0.030 C ENDBRANCH 2 42 TORSDOF 8