REMARK Name = BDB050630 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.146 1.884 -0.839 0.00 0.00 -0.307 N ATOM 2 H LIG 1 -0.858 1.267 -1.590 0.00 0.00 +0.149 HD ATOM 3 C LIG 1 -0.315 2.097 0.237 0.00 0.00 +0.247 C ATOM 4 O LIG 1 -0.622 2.809 1.188 0.00 0.00 -0.270 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 1.012 1.420 0.220 0.00 0.00 +0.072 A ATOM 6 C LIG 1 1.409 0.540 -0.783 0.00 0.00 +0.136 A ATOM 7 F LIG 1 0.596 0.245 -1.811 0.00 0.00 -0.205 F ATOM 8 C LIG 1 2.666 -0.069 -0.755 0.00 0.00 +0.043 A ATOM 9 C LIG 1 3.580 0.180 0.286 0.00 0.00 -0.038 A ATOM 10 C LIG 1 3.170 1.065 1.297 0.00 0.00 +0.005 A ATOM 11 C LIG 1 1.907 1.675 1.265 0.00 0.00 +0.016 A BRANCH 9 12 ATOM 12 C LIG 1 4.958 -0.502 0.284 0.00 0.00 -0.003 C ATOM 13 C LIG 1 5.748 -0.107 -0.998 0.00 0.00 +0.015 C ATOM 14 C LIG 1 7.109 -0.823 -1.056 0.00 0.00 -0.010 C ATOM 15 C LIG 1 6.883 -2.344 -1.046 0.00 0.00 +0.007 C ATOM 16 C LIG 1 6.152 -2.761 0.239 0.00 0.00 -0.010 C ATOM 17 C LIG 1 6.994 -2.355 1.457 0.00 0.00 +0.007 C ATOM 18 C LIG 1 7.214 -0.836 1.455 0.00 0.00 -0.010 C ATOM 19 C LIG 1 7.946 -0.427 0.169 0.00 0.00 +0.007 C ATOM 20 C LIG 1 4.788 -2.050 0.302 0.00 0.00 +0.015 C ATOM 21 C LIG 1 5.850 -0.126 1.508 0.00 0.00 +0.015 C ENDBRANCH 9 12 ENDBRANCH 3 5 BRANCH 1 22 ATOM 22 C LIG 1 -2.475 2.456 -0.913 0.00 0.00 +0.143 C BRANCH 22 24 ATOM 23 C LIG 1 -4.679 2.194 0.300 0.00 0.00 +0.128 A ATOM 24 C LIG 1 -3.535 1.600 -0.258 0.00 0.00 +0.012 A ATOM 25 C LIG 1 -3.446 0.195 -0.250 0.00 0.00 +0.015 A ATOM 26 C LIG 1 -4.464 -0.596 0.305 0.00 0.00 -0.011 A ATOM 27 C LIG 1 -5.594 0.039 0.828 0.00 0.00 +0.130 A ATOM 28 F LIG 1 -6.594 -0.696 1.336 0.00 0.00 -0.205 F ATOM 29 C LIG 1 -5.713 1.422 0.826 0.00 0.00 +0.084 A BRANCH 23 30 ATOM 30 O LIG 1 -4.818 3.558 0.266 0.00 0.00 -0.492 OA BRANCH 30 31 ATOM 31 C LIG 1 -4.549 4.119 1.560 0.00 0.00 +0.229 C BRANCH 31 33 ATOM 32 C LIG 1 -5.762 6.263 0.975 0.00 0.00 +0.007 C ATOM 33 C LIG 1 -4.452 5.636 1.431 0.00 0.00 +0.038 C ENDBRANCH 31 33 ENDBRANCH 30 31 ENDBRANCH 23 30 BRANCH 26 34 ATOM 34 C LIG 1 -4.363 -2.101 0.310 0.00 0.00 +0.052 C BRANCH 34 35 ATOM 35 C LIG 1 -4.885 -2.745 -0.986 0.00 0.00 +0.102 C BRANCH 35 36 ATOM 36 C LIG 1 -3.905 -2.526 -2.127 0.00 0.00 +0.308 C ATOM 37 O LIG 1 -4.159 -1.853 -3.116 0.00 0.00 -0.251 OA BRANCH 36 38 ATOM 38 O LIG 1 -2.704 -3.126 -1.972 0.00 0.00 -0.480 OA ATOM 39 H LIG 1 -2.606 -3.656 -1.161 0.00 0.00 +0.295 HD ENDBRANCH 36 38 ENDBRANCH 35 36 BRANCH 35 40 ATOM 40 C LIG 1 -5.193 -4.239 -0.780 0.00 0.00 +0.011 C ATOM 41 C LIG 1 -5.832 -4.885 -2.003 0.00 0.00 +0.004 C ENDBRANCH 35 40 ENDBRANCH 34 35 ENDBRANCH 26 34 ENDBRANCH 22 24 ENDBRANCH 1 22 TORSDOF 12