REMARK Name = BDB005290 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.096 0.844 -0.209 0.00 0.00 +0.149 A ATOM 2 N LIG 1 0.207 -0.162 -0.623 0.00 0.00 -0.322 N ATOM 3 C LIG 1 -1.035 0.379 -0.496 0.00 0.00 +0.077 A ATOM 4 C LIG 1 -2.454 0.045 -0.745 0.00 0.00 +0.161 C ATOM 5 N LIG 1 -3.084 1.351 -0.375 0.00 0.00 -0.253 N ATOM 6 C LIG 1 -2.134 2.348 -0.034 0.00 0.00 +0.272 C ATOM 7 O LIG 1 -2.298 3.533 0.203 0.00 0.00 -0.268 OA ATOM 8 C LIG 1 -0.864 1.667 -0.099 0.00 0.00 +0.150 A ATOM 9 N LIG 1 0.442 1.971 0.065 0.00 0.00 -0.222 NA ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -4.483 1.584 -0.504 0.00 0.00 +0.042 A ATOM 11 C LIG 1 -5.223 2.349 0.425 0.00 0.00 -0.029 A ATOM 12 C LIG 1 -4.657 2.910 1.704 0.00 0.00 +0.045 C ATOM 13 C LIG 1 -6.596 2.578 0.195 0.00 0.00 +0.006 A ATOM 14 C LIG 1 -7.247 2.018 -0.901 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -6.530 1.224 -1.782 0.00 0.00 +0.043 A ATOM 16 CL LIG 1 -7.322 0.512 -3.134 0.00 0.00 -0.083 Cl ATOM 17 C LIG 1 -5.165 1.006 -1.589 0.00 0.00 +0.043 A ENDBRANCH 5 10 BRANCH 4 18 ATOM 18 C LIG 1 -2.990 -1.099 0.094 0.00 0.00 -0.021 A ATOM 19 C LIG 1 -2.834 -1.127 1.492 0.00 0.00 +0.007 A ATOM 20 C LIG 1 -3.348 -2.183 2.248 0.00 0.00 +0.020 A ATOM 21 C LIG 1 -4.031 -3.218 1.616 0.00 0.00 +0.041 A ATOM 22 CL LIG 1 -4.662 -4.520 2.546 0.00 0.00 -0.084 Cl ATOM 23 C LIG 1 -4.206 -3.206 0.235 0.00 0.00 +0.020 A ATOM 24 C LIG 1 -3.691 -2.151 -0.523 0.00 0.00 +0.007 A ENDBRANCH 4 18 BRANCH 1 26 ATOM 25 C LIG 1 3.274 -0.184 0.556 0.00 0.00 +0.230 A ATOM 26 C LIG 1 2.551 0.748 -0.161 0.00 0.00 +0.097 A ATOM 27 C LIG 1 3.332 1.667 -0.824 0.00 0.00 +0.131 A ATOM 28 N LIG 1 4.683 1.646 -0.840 0.00 0.00 -0.222 NA ATOM 29 C LIG 1 5.290 0.680 -0.135 0.00 0.00 +0.221 A ATOM 30 N LIG 1 4.623 -0.247 0.569 0.00 0.00 -0.179 NA BRANCH 29 31 ATOM 31 N LIG 1 6.687 0.626 -0.146 0.00 0.00 -0.295 N ATOM 32 C LIG 1 7.490 0.110 0.923 0.00 0.00 +0.141 C ATOM 33 C LIG 1 8.655 0.923 0.321 0.00 0.00 +0.149 C ATOM 34 C LIG 1 7.541 1.762 -0.339 0.00 0.00 +0.141 C BRANCH 33 35 ATOM 35 O LIG 1 9.552 0.214 -0.568 0.00 0.00 -0.389 OA ATOM 36 H LIG 1 8.956 -0.227 -1.202 0.00 0.00 +0.210 HD ENDBRANCH 33 35 ENDBRANCH 29 31 BRANCH 25 38 ATOM 37 C LIG 1 3.392 -1.945 2.108 0.00 0.00 +0.279 C ATOM 38 O LIG 1 2.567 -1.113 1.298 0.00 0.00 -0.479 OA ENDBRANCH 25 38 ENDBRANCH 1 26 BRANCH 2 39 ATOM 39 C LIG 1 0.570 -1.451 -1.207 0.00 0.00 +0.083 C ATOM 40 C LIG 1 0.038 -1.614 -2.633 0.00 0.00 +0.030 C ATOM 41 C LIG 1 0.175 -2.638 -0.330 0.00 0.00 +0.030 C ENDBRANCH 2 39 TORSDOF 7