REMARK Name = BDB008088 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.722 0.781 -0.668 0.00 0.00 +0.174 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 1.261 -1.635 0.185 0.00 0.00 +0.131 A ATOM 3 C LIG 1 1.167 -0.662 -0.812 0.00 0.00 +0.018 A ATOM 4 C LIG 1 1.558 -1.286 -2.048 0.00 0.00 +0.006 A ATOM 5 C LIG 1 1.877 -2.613 -1.767 0.00 0.00 +0.049 A ATOM 6 C LIG 1 2.292 -3.522 -2.748 0.00 0.00 +0.046 A ATOM 7 C LIG 1 2.384 -3.054 -4.061 0.00 0.00 +0.043 A ATOM 8 C LIG 1 2.077 -1.736 -4.381 0.00 0.00 +0.021 A ATOM 9 CL LIG 1 2.889 -4.133 -5.305 0.00 0.00 -0.083 Cl ATOM 10 C LIG 1 1.664 -0.842 -3.385 0.00 0.00 +0.012 A ATOM 11 N LIG 1 1.708 -2.789 -0.419 0.00 0.00 -0.349 N ATOM 12 H LIG 1 1.879 -3.651 0.082 0.00 0.00 +0.166 HD BRANCH 2 13 ATOM 13 C LIG 1 0.976 -1.541 1.601 0.00 0.00 +0.356 C ATOM 14 O LIG 1 0.540 -0.559 2.185 0.00 0.00 -0.243 OA BRANCH 13 15 ATOM 15 O LIG 1 1.257 -2.737 2.197 0.00 0.00 -0.460 OA BRANCH 15 17 ATOM 16 C LIG 1 1.379 -4.125 4.137 0.00 0.00 +0.048 C ATOM 17 C LIG 1 1.018 -2.750 3.610 0.00 0.00 +0.229 C ENDBRANCH 15 17 ENDBRANCH 13 15 ENDBRANCH 2 13 ENDBRANCH 1 3 BRANCH 1 18 ATOM 18 C LIG 1 -0.796 0.894 -0.319 0.00 0.00 +0.235 C ATOM 19 N LIG 1 -1.623 0.047 -1.040 0.00 0.00 -0.311 N ATOM 20 H LIG 1 -1.215 -0.511 -1.781 0.00 0.00 +0.149 HD ATOM 21 O LIG 1 -1.249 1.713 0.482 0.00 0.00 -0.274 OA BRANCH 19 22 ATOM 22 C LIG 1 -3.072 0.091 -0.922 0.00 0.00 +0.073 C ATOM 23 C LIG 1 -3.680 -1.282 -1.251 0.00 0.00 +0.022 C ATOM 24 C LIG 1 -5.127 -1.210 -1.743 0.00 0.00 +0.002 C ATOM 25 C LIG 1 -5.856 0.011 -1.201 0.00 0.00 +0.000 C ATOM 26 C LIG 1 -5.178 1.314 -1.629 0.00 0.00 +0.002 C ATOM 27 C LIG 1 -3.663 1.185 -1.814 0.00 0.00 +0.022 C ENDBRANCH 19 22 ENDBRANCH 1 18 BRANCH 1 28 ATOM 28 N LIG 1 1.587 1.408 0.346 0.00 0.00 -0.298 NA ATOM 29 H LIG 1 1.196 1.163 1.264 0.00 0.00 +0.123 HD BRANCH 28 30 ATOM 30 C LIG 1 1.611 2.862 0.233 0.00 0.00 +0.117 C BRANCH 30 31 ATOM 31 C LIG 1 2.408 3.466 1.365 0.00 0.00 -0.034 A ATOM 32 C LIG 1 1.765 3.880 2.540 0.00 0.00 +0.005 A ATOM 33 C LIG 1 2.499 4.425 3.595 0.00 0.00 +0.000 A ATOM 34 C LIG 1 3.883 4.553 3.488 0.00 0.00 +0.000 A ATOM 35 C LIG 1 4.535 4.130 2.331 0.00 0.00 +0.000 A ATOM 36 C LIG 1 3.802 3.585 1.275 0.00 0.00 +0.005 A ENDBRANCH 30 31 ENDBRANCH 28 30 ENDBRANCH 1 28 TORSDOF 9