REMARK Name = BDB007656 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 1.090 1.609 1.312 0.00 0.00 -0.269 OA ATOM 2 C LIG 1 0.272 0.828 0.837 0.00 0.00 +0.263 C ATOM 3 N LIG 1 0.572 -0.501 0.573 0.00 0.00 -0.308 N ATOM 4 H LIG 1 0.016 -0.979 -0.127 0.00 0.00 +0.149 HD ENDROOT BRANCH 2 5 ATOM 5 C LIG 1 -1.114 1.274 0.482 0.00 0.00 +0.130 A ATOM 6 N LIG 1 -1.233 2.548 0.059 0.00 0.00 -0.231 NA ATOM 7 C LIG 1 -2.471 2.922 -0.261 0.00 0.00 +0.224 A ATOM 8 N LIG 1 -3.570 2.158 -0.185 0.00 0.00 -0.221 NA ATOM 9 C LIG 1 -3.419 0.904 0.267 0.00 0.00 +0.123 A ATOM 10 C LIG 1 -2.180 0.407 0.608 0.00 0.00 +0.076 A BRANCH 9 11 ATOM 11 N LIG 1 -4.523 0.041 0.356 0.00 0.00 -0.325 N ATOM 12 H LIG 1 -4.546 -0.405 1.269 0.00 0.00 +0.148 HD BRANCH 11 13 ATOM 13 C LIG 1 -5.826 0.612 -0.020 0.00 0.00 +0.087 C ATOM 14 C LIG 1 -6.864 -0.520 -0.201 0.00 0.00 +0.107 C ATOM 15 N LIG 1 -8.043 -0.088 0.563 0.00 0.00 -0.293 NA ATOM 16 C LIG 1 -7.508 0.630 1.717 0.00 0.00 +0.086 C ATOM 17 C LIG 1 -6.413 1.482 1.097 0.00 0.00 +0.039 C BRANCH 15 18 ATOM 18 C LIG 1 -8.937 -1.202 0.950 0.00 0.00 +0.198 C BRANCH 18 19 ATOM 19 C LIG 1 -9.567 -2.043 -0.179 0.00 0.00 +0.402 C ATOM 20 F LIG 1 -10.422 -2.956 0.341 0.00 0.00 -0.169 F ATOM 21 F LIG 1 -10.265 -1.284 -1.051 0.00 0.00 -0.169 F ATOM 22 F LIG 1 -8.629 -2.727 -0.874 0.00 0.00 -0.169 F ENDBRANCH 18 19 ENDBRANCH 15 18 ENDBRANCH 11 13 ENDBRANCH 9 11 ENDBRANCH 2 5 BRANCH 3 23 ATOM 23 C LIG 1 1.946 -0.970 0.680 0.00 0.00 +0.137 C BRANCH 23 24 ATOM 24 C LIG 1 2.754 -0.611 -0.574 0.00 0.00 +0.145 C BRANCH 24 25 ATOM 25 O LIG 1 2.196 -1.318 -1.698 0.00 0.00 -0.389 OA ATOM 26 H LIG 1 2.922 -1.333 -2.356 0.00 0.00 +0.210 HD ENDBRANCH 24 25 BRANCH 24 27 ATOM 27 C LIG 1 4.236 -1.009 -0.417 0.00 0.00 +0.117 C BRANCH 27 28 ATOM 28 N LIG 1 4.988 -0.859 -1.687 0.00 0.00 -0.295 NA ATOM 29 C LIG 1 6.330 -1.471 -1.579 0.00 0.00 +0.120 C ATOM 30 C LIG 1 7.339 -0.666 -0.787 0.00 0.00 -0.030 A ATOM 31 C LIG 1 7.188 0.724 -0.625 0.00 0.00 -0.042 A ATOM 32 C LIG 1 8.153 1.451 0.083 0.00 0.00 +0.004 A ATOM 33 C LIG 1 9.275 0.809 0.607 0.00 0.00 +0.000 A ATOM 34 C LIG 1 9.438 -0.563 0.431 0.00 0.00 +0.000 A ATOM 35 C LIG 1 5.960 1.423 -1.155 0.00 0.00 +0.051 C ATOM 36 C LIG 1 8.477 -1.297 -0.265 0.00 0.00 +0.005 A ATOM 37 C LIG 1 5.149 0.544 -2.120 0.00 0.00 +0.089 C ENDBRANCH 27 28 ENDBRANCH 24 27 ENDBRANCH 23 24 ENDBRANCH 3 23 TORSDOF 10