REMARK Name = BDB033847 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.132 0.580 0.335 0.00 0.00 +0.234 C ATOM 2 N LIG 1 -1.302 0.097 0.862 0.00 0.00 -0.302 N ATOM 3 H LIG 1 -1.428 0.020 1.868 0.00 0.00 +0.150 HD ATOM 4 O LIG 1 0.043 0.736 -0.874 0.00 0.00 -0.274 OA ENDROOT BRANCH 2 5 ATOM 5 C LIG 1 -2.455 -0.247 0.039 0.00 0.00 +0.159 C BRANCH 5 6 ATOM 6 C LIG 1 -3.717 -0.145 0.918 0.00 0.00 +0.234 C ATOM 7 N LIG 1 -4.904 -0.116 0.227 0.00 0.00 -0.303 N ATOM 8 H LIG 1 -4.919 -0.327 -0.762 0.00 0.00 +0.150 HD ATOM 9 O LIG 1 -3.645 -0.059 2.144 0.00 0.00 -0.274 OA BRANCH 7 10 ATOM 10 C LIG 1 -6.191 0.036 0.890 0.00 0.00 +0.134 C BRANCH 10 11 ATOM 11 C LIG 1 -7.025 1.174 0.293 0.00 0.00 -0.023 A ATOM 12 C LIG 1 -6.472 2.141 -0.567 0.00 0.00 +0.006 A ATOM 13 C LIG 1 -7.249 3.191 -1.066 0.00 0.00 +0.000 A ATOM 14 C LIG 1 -8.587 3.305 -0.701 0.00 0.00 +0.000 A ATOM 15 C LIG 1 -9.151 2.373 0.165 0.00 0.00 +0.000 A ATOM 16 C LIG 1 -8.376 1.323 0.663 0.00 0.00 +0.006 A ENDBRANCH 10 11 BRANCH 10 17 ATOM 17 C LIG 1 -6.889 -1.320 0.888 0.00 0.00 -0.023 A ATOM 18 C LIG 1 -6.946 -2.079 2.069 0.00 0.00 +0.006 A ATOM 19 C LIG 1 -7.571 -3.327 2.084 0.00 0.00 +0.000 A ATOM 20 C LIG 1 -8.137 -3.839 0.918 0.00 0.00 +0.000 A ATOM 21 C LIG 1 -8.078 -3.104 -0.265 0.00 0.00 +0.000 A ATOM 22 C LIG 1 -7.455 -1.855 -0.283 0.00 0.00 +0.006 A ENDBRANCH 10 17 ENDBRANCH 7 10 ENDBRANCH 5 6 BRANCH 5 23 ATOM 23 C LIG 1 -2.294 -1.590 -0.691 0.00 0.00 +0.032 C BRANCH 23 24 ATOM 24 C LIG 1 -1.772 -2.770 0.144 0.00 0.00 +0.003 C BRANCH 24 25 ATOM 25 C LIG 1 -2.744 -3.360 1.170 0.00 0.00 +0.015 C BRANCH 25 26 ATOM 26 C LIG 1 -4.039 -3.929 0.587 0.00 0.00 +0.077 C BRANCH 26 27 ATOM 27 N LIG 1 -3.785 -4.984 -0.387 0.00 0.00 -0.330 NA ATOM 28 H LIG 1 -4.676 -5.382 -0.683 0.00 0.00 +0.118 HD ATOM 29 H LIG 1 -3.272 -5.743 0.060 0.00 0.00 +0.118 HD ENDBRANCH 26 27 ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 5 23 ENDBRANCH 2 5 BRANCH 1 30 ATOM 30 C LIG 1 0.955 0.939 1.373 0.00 0.00 +0.162 C BRANCH 30 32 ATOM 31 C LIG 1 3.407 0.630 1.058 0.00 0.00 +0.234 C ATOM 32 N LIG 1 2.199 1.129 0.632 0.00 0.00 -0.302 N ATOM 33 H LIG 1 2.092 1.447 -0.327 0.00 0.00 +0.150 HD ATOM 34 O LIG 1 3.554 0.069 2.143 0.00 0.00 -0.274 OA BRANCH 31 35 ATOM 35 C LIG 1 4.553 0.787 0.045 0.00 0.00 +0.165 C BRANCH 35 37 ATOM 36 C LIG 1 6.828 1.599 0.617 0.00 0.00 +0.213 C ATOM 37 N LIG 1 5.811 0.690 0.777 0.00 0.00 -0.304 N ATOM 38 H LIG 1 5.866 -0.011 1.510 0.00 0.00 +0.149 HD ATOM 39 O LIG 1 6.757 2.558 -0.144 0.00 0.00 -0.276 OA BRANCH 36 41 ATOM 40 C LIG 1 9.170 2.274 1.258 0.00 0.00 +0.013 C ATOM 41 C LIG 1 8.034 1.292 1.481 0.00 0.00 +0.092 C ENDBRANCH 36 41 ENDBRANCH 35 37 BRANCH 35 42 ATOM 42 C LIG 1 4.414 -0.302 -1.026 0.00 0.00 +0.087 C BRANCH 42 43 ATOM 43 C LIG 1 5.495 -0.265 -2.077 0.00 0.00 +0.044 A ATOM 44 N LIG 1 6.352 -1.315 -2.099 0.00 0.00 -0.252 NA ATOM 45 C LIG 1 7.341 -1.323 -3.012 0.00 0.00 +0.071 A ATOM 46 C LIG 1 7.511 -0.286 -3.950 0.00 0.00 +0.000 A ATOM 47 C LIG 1 8.561 -0.340 -4.884 0.00 0.00 +0.010 A ATOM 48 C LIG 1 9.444 -1.418 -4.890 0.00 0.00 +0.001 A ATOM 49 C LIG 1 9.281 -2.444 -3.966 0.00 0.00 +0.002 A ATOM 50 C LIG 1 6.610 0.783 -3.914 0.00 0.00 +0.012 A ATOM 51 C LIG 1 8.235 -2.386 -3.040 0.00 0.00 +0.028 A ATOM 52 C LIG 1 5.589 0.795 -2.970 0.00 0.00 +0.024 A ENDBRANCH 42 43 ENDBRANCH 35 42 ENDBRANCH 31 35 ENDBRANCH 30 32 BRANCH 30 53 ATOM 53 C LIG 1 0.555 2.178 2.215 0.00 0.00 +0.015 C ATOM 54 C LIG 1 1.485 2.330 3.425 0.00 0.00 +0.010 C BRANCH 53 55 ATOM 55 C LIG 1 0.509 3.470 1.370 0.00 0.00 +0.002 C ATOM 56 C LIG 1 -0.085 4.660 2.112 0.00 0.00 +0.004 C ENDBRANCH 53 55 ENDBRANCH 30 53 ENDBRANCH 1 30 TORSDOF 19