REMARK Name = BDB022780 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.085 -1.035 -0.831 0.00 0.00 +0.101 A ATOM 2 C LIG 1 -0.388 0.334 -0.555 0.00 0.00 +0.080 A ATOM 3 C LIG 1 0.617 1.028 -1.206 0.00 0.00 +0.122 A ATOM 4 N LIG 1 1.406 0.106 -1.821 0.00 0.00 -0.266 N ATOM 5 N LIG 1 1.002 -1.160 -1.611 0.00 0.00 -0.173 NA ENDROOT BRANCH 2 6 ATOM 6 C LIG 1 -1.447 0.982 0.206 0.00 0.00 +0.248 C ATOM 7 N LIG 1 -2.549 0.217 0.500 0.00 0.00 -0.307 N ATOM 8 H LIG 1 -2.554 -0.769 0.248 0.00 0.00 +0.149 HD ATOM 9 O LIG 1 -1.388 2.168 0.520 0.00 0.00 -0.270 OA BRANCH 7 10 ATOM 10 C LIG 1 -3.627 0.722 1.317 0.00 0.00 +0.145 C BRANCH 10 11 ATOM 11 C LIG 1 -4.918 -0.007 1.044 0.00 0.00 +0.034 A ATOM 12 C LIG 1 -5.540 -0.608 2.159 0.00 0.00 +0.171 A ATOM 13 F LIG 1 -5.005 -0.419 3.377 0.00 0.00 -0.201 F ATOM 14 C LIG 1 -6.684 -1.409 2.056 0.00 0.00 +0.156 A ATOM 15 C LIG 1 -7.230 -1.627 0.799 0.00 0.00 +0.050 A ATOM 16 C LIG 1 -6.652 -1.028 -0.325 0.00 0.00 +0.032 A ATOM 17 C LIG 1 -5.517 -0.191 -0.221 0.00 0.00 +0.076 A BRANCH 17 18 ATOM 18 N LIG 1 -5.063 0.415 -1.428 0.00 0.00 -0.200 N ATOM 19 N LIG 1 -5.446 -0.066 -2.641 0.00 0.00 -0.039 NA ATOM 20 N LIG 1 -4.848 0.690 -3.549 0.00 0.00 -0.023 NA ATOM 21 N LIG 1 -4.128 1.687 -2.956 0.00 0.00 -0.116 NA ATOM 22 C LIG 1 -4.289 1.523 -1.662 0.00 0.00 +0.250 A ENDBRANCH 17 18 BRANCH 14 23 ATOM 23 O LIG 1 -7.161 -1.917 3.232 0.00 0.00 -0.492 OA ATOM 24 C LIG 1 -8.308 -2.756 3.165 0.00 0.00 +0.277 C ENDBRANCH 14 23 ENDBRANCH 10 11 ENDBRANCH 7 10 ENDBRANCH 2 6 BRANCH 1 25 ATOM 25 C LIG 1 -0.787 -2.274 -0.364 0.00 0.00 +0.217 C BRANCH 25 27 ATOM 26 C LIG 1 -2.499 -2.574 -1.977 0.00 0.00 +0.194 C ATOM 27 O LIG 1 -2.202 -2.246 -0.620 0.00 0.00 -0.377 OA ENDBRANCH 25 27 ENDBRANCH 1 25 BRANCH 4 28 ATOM 28 C LIG 1 2.574 0.370 -2.652 0.00 0.00 +0.181 C BRANCH 28 29 ATOM 29 C LIG 1 3.789 0.655 -1.833 0.00 0.00 +0.010 A ATOM 30 C LIG 1 4.558 1.780 -2.021 0.00 0.00 +0.121 A ATOM 31 N LIG 1 5.671 2.056 -1.315 0.00 0.00 -0.222 NA ATOM 32 C LIG 1 6.047 1.177 -0.372 0.00 0.00 +0.218 A ATOM 33 N LIG 1 5.368 0.044 -0.127 0.00 0.00 -0.222 NA ATOM 34 C LIG 1 4.263 -0.196 -0.860 0.00 0.00 +0.121 A BRANCH 32 35 ATOM 35 N LIG 1 7.156 1.449 0.368 0.00 0.00 -0.300 N ATOM 36 C LIG 1 7.715 0.512 1.319 0.00 0.00 +0.108 C ATOM 37 C LIG 1 9.143 1.022 1.519 0.00 0.00 +0.020 C ATOM 38 C LIG 1 9.027 2.516 1.244 0.00 0.00 +0.020 C ATOM 39 C LIG 1 8.021 2.576 0.096 0.00 0.00 +0.108 C ENDBRANCH 32 35 ENDBRANCH 28 29 ENDBRANCH 4 28 TORSDOF 10