REMARK Name = BDB055204 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.442 -0.051 -0.441 0.00 0.00 +0.038 A ATOM 2 C LIG 1 -2.281 -1.296 0.241 0.00 0.00 +0.010 A ATOM 3 C LIG 1 -0.964 -1.706 0.029 0.00 0.00 +0.049 A ATOM 4 C LIG 1 -0.435 -2.890 0.558 0.00 0.00 +0.046 A ATOM 5 C LIG 1 -1.278 -3.673 1.350 0.00 0.00 +0.043 A ATOM 6 C LIG 1 -2.589 -3.287 1.609 0.00 0.00 +0.021 A ATOM 7 CL LIG 1 -0.674 -5.136 2.031 0.00 0.00 -0.083 Cl ATOM 8 N LIG 1 -0.361 -0.743 -0.742 0.00 0.00 -0.350 N ATOM 9 H LIG 1 0.614 -0.745 -1.027 0.00 0.00 +0.166 HD ATOM 10 C LIG 1 -3.097 -2.098 1.068 0.00 0.00 +0.012 A ATOM 11 C LIG 1 -1.239 0.273 -1.051 0.00 0.00 +0.112 A ENDROOT BRANCH 1 13 ATOM 12 N LIG 1 -4.986 0.560 -0.939 0.00 0.00 -0.322 N ATOM 13 C LIG 1 -3.715 0.855 -0.490 0.00 0.00 +0.080 A ATOM 14 C LIG 1 -3.773 2.195 -0.124 0.00 0.00 +0.097 A ATOM 15 N LIG 1 -5.032 2.709 -0.323 0.00 0.00 -0.235 NA ATOM 16 C LIG 1 -5.730 1.717 -0.816 0.00 0.00 +0.201 A BRANCH 14 17 ATOM 17 C LIG 1 -2.729 2.998 0.487 0.00 0.00 +0.002 A ATOM 18 C LIG 1 -2.023 2.548 1.611 0.00 0.00 +0.010 A ATOM 19 C LIG 1 -1.063 3.364 2.218 0.00 0.00 +0.001 A ATOM 20 C LIG 1 -0.805 4.636 1.708 0.00 0.00 +0.000 A ATOM 21 C LIG 1 -1.508 5.095 0.593 0.00 0.00 +0.001 A ATOM 22 C LIG 1 -2.469 4.281 -0.012 0.00 0.00 +0.010 A ENDBRANCH 14 17 BRANCH 12 24 ATOM 23 C LIG 1 -4.498 -1.555 -2.306 0.00 0.00 +0.036 C ATOM 24 C LIG 1 -5.514 -0.581 -1.695 0.00 0.00 +0.116 C BRANCH 24 25 ATOM 25 C LIG 1 -6.636 -1.320 -0.958 0.00 0.00 -0.024 A ATOM 26 C LIG 1 -7.567 -2.062 -1.715 0.00 0.00 +0.025 A ATOM 27 C LIG 1 -8.610 -2.752 -1.092 0.00 0.00 +0.041 A ATOM 28 CL LIG 1 -9.738 -3.640 -2.046 0.00 0.00 -0.084 Cl ATOM 29 C LIG 1 -8.746 -2.720 0.293 0.00 0.00 +0.020 A ATOM 30 C LIG 1 -7.836 -1.990 1.059 0.00 0.00 +0.002 A ATOM 31 C LIG 1 -6.793 -1.294 0.438 0.00 0.00 +0.006 A ENDBRANCH 24 25 ENDBRANCH 12 24 ENDBRANCH 1 13 BRANCH 11 32 ATOM 32 C LIG 1 -0.918 1.334 -1.975 0.00 0.00 +0.261 C ATOM 33 N LIG 1 0.413 1.662 -2.131 0.00 0.00 -0.309 N ATOM 34 H LIG 1 0.447 2.213 -2.981 0.00 0.00 +0.149 HD ATOM 35 O LIG 1 -1.731 1.877 -2.719 0.00 0.00 -0.269 OA BRANCH 33 36 ATOM 36 C LIG 1 1.130 2.358 -1.066 0.00 0.00 +0.120 C BRANCH 36 37 ATOM 37 C LIG 1 1.686 1.500 0.088 0.00 0.00 +0.103 C BRANCH 37 38 ATOM 38 N LIG 1 2.414 0.274 -0.310 0.00 0.00 -0.298 NA ATOM 39 C LIG 1 2.887 -0.441 0.901 0.00 0.00 +0.100 C ATOM 40 C LIG 1 3.776 -1.662 0.568 0.00 0.00 +0.100 C ATOM 41 N LIG 1 4.956 -1.349 -0.272 0.00 0.00 -0.297 NA ATOM 42 C LIG 1 4.432 -0.675 -1.486 0.00 0.00 +0.100 C ATOM 43 C LIG 1 3.557 0.570 -1.201 0.00 0.00 +0.100 C BRANCH 41 44 ATOM 44 C LIG 1 6.004 -0.560 0.430 0.00 0.00 +0.057 C ATOM 45 C LIG 1 6.569 -1.265 1.681 0.00 0.00 +0.019 C ATOM 46 C LIG 1 7.557 -0.378 2.451 0.00 0.00 +0.002 C ATOM 47 C LIG 1 8.291 0.630 1.573 0.00 0.00 +0.000 C ATOM 48 C LIG 1 8.512 0.073 0.178 0.00 0.00 +0.002 C ATOM 49 C LIG 1 7.186 -0.234 -0.525 0.00 0.00 +0.019 C ENDBRANCH 41 44 ENDBRANCH 37 38 ENDBRANCH 36 37 ENDBRANCH 33 36 ENDBRANCH 11 32 TORSDOF 9