REMARK Name = BDB064691 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.168 -2.827 -0.073 0.00 0.00 +0.164 C ATOM 2 N LIG 1 -2.592 -2.998 -0.387 0.00 0.00 -0.286 N ATOM 3 C LIG 1 -3.553 -2.009 -0.490 0.00 0.00 +0.237 C ATOM 4 O LIG 1 -4.754 -2.292 -0.486 0.00 0.00 -0.274 OA ATOM 5 C LIG 1 -2.993 -4.388 -0.207 0.00 0.00 +0.140 C ATOM 6 C LIG 1 -1.865 -5.019 0.609 0.00 0.00 +0.134 C ATOM 7 C LIG 1 -0.636 -4.251 0.155 0.00 0.00 +0.065 C ENDROOT BRANCH 1 10 ATOM 8 N LIG 1 0.608 -1.304 -0.776 0.00 0.00 -0.310 N ATOM 9 H LIG 1 0.391 -0.815 0.094 0.00 0.00 +0.149 HD ATOM 10 C LIG 1 -0.350 -2.196 -1.212 0.00 0.00 +0.234 C ATOM 11 O LIG 1 -0.523 -2.474 -2.395 0.00 0.00 -0.274 OA BRANCH 8 12 ATOM 12 C LIG 1 1.385 -0.555 -1.739 0.00 0.00 +0.143 C BRANCH 12 14 ATOM 13 C LIG 1 3.781 -0.058 -1.016 0.00 0.00 +0.126 A ATOM 14 C LIG 1 2.421 0.300 -1.053 0.00 0.00 +0.014 A ATOM 15 C LIG 1 2.005 1.472 -0.400 0.00 0.00 +0.047 A ATOM 16 C LIG 1 2.923 2.268 0.275 0.00 0.00 +0.132 A ATOM 17 F LIG 1 2.472 3.369 0.895 0.00 0.00 -0.205 F ATOM 18 C LIG 1 4.277 1.930 0.322 0.00 0.00 +0.029 A ATOM 19 C LIG 1 4.696 0.761 -0.337 0.00 0.00 +0.058 A BRANCH 18 20 ATOM 20 C LIG 1 5.236 2.777 1.032 0.00 0.00 +0.045 A ATOM 21 C LIG 1 5.521 4.131 0.898 0.00 0.00 +0.053 A ATOM 22 C LIG 1 4.911 5.090 -0.061 0.00 0.00 +0.067 C ATOM 23 N LIG 1 6.493 4.615 1.764 0.00 0.00 -0.252 NA ATOM 24 C LIG 1 6.915 3.647 2.542 0.00 0.00 +0.156 A ATOM 25 S LIG 1 6.211 2.112 2.287 0.00 0.00 -0.075 S ENDBRANCH 18 20 BRANCH 13 27 ATOM 26 C LIG 1 5.473 -1.629 -1.635 0.00 0.00 +0.277 C ATOM 27 O LIG 1 4.114 -1.214 -1.671 0.00 0.00 -0.495 OA ENDBRANCH 13 27 ENDBRANCH 12 14 ENDBRANCH 8 12 ENDBRANCH 1 10 BRANCH 6 28 ATOM 28 O LIG 1 -2.072 -4.794 2.003 0.00 0.00 -0.390 OA ATOM 29 H LIG 1 -1.393 -5.294 2.486 0.00 0.00 +0.210 HD ENDBRANCH 6 28 BRANCH 3 30 ATOM 30 C LIG 1 -3.092 -0.527 -0.491 0.00 0.00 +0.164 C BRANCH 30 31 ATOM 31 C LIG 1 -3.928 0.431 -1.402 0.00 0.00 -0.011 C ATOM 32 C LIG 1 -5.366 0.669 -0.902 0.00 0.00 +0.013 C ATOM 33 C LIG 1 -3.983 -0.125 -2.839 0.00 0.00 +0.013 C ATOM 34 C LIG 1 -3.220 1.806 -1.461 0.00 0.00 +0.013 C ENDBRANCH 30 31 BRANCH 30 35 ATOM 35 N LIG 1 -3.093 -0.083 0.904 0.00 0.00 -0.301 N ATOM 36 H LIG 1 -3.943 -0.228 1.439 0.00 0.00 +0.150 HD ATOM 37 C LIG 1 -1.956 0.284 1.578 0.00 0.00 +0.251 C ATOM 38 O LIG 1 -0.833 0.301 1.083 0.00 0.00 -0.272 OA BRANCH 37 39 ATOM 39 C LIG 1 -2.189 0.672 3.000 0.00 0.00 +0.187 C ATOM 40 C LIG 1 -2.710 2.056 3.307 0.00 0.00 +0.053 C ATOM 41 C LIG 1 -1.307 1.684 3.685 0.00 0.00 +0.053 C ATOM 42 F LIG 1 -2.697 -0.331 3.824 0.00 0.00 -0.232 F ENDBRANCH 37 39 ENDBRANCH 30 35 ENDBRANCH 3 30 TORSDOF 10