REMARK Name = BDB052760 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.009 -0.578 1.185 0.00 0.00 +0.096 C ATOM 2 C LIG 1 -0.575 -1.375 -0.079 0.00 0.00 +0.033 C ATOM 3 C LIG 1 -0.148 -2.816 0.263 0.00 0.00 +0.024 C ATOM 4 C LIG 1 0.803 -2.875 1.450 0.00 0.00 +0.081 C ATOM 5 N LIG 1 0.177 -2.288 2.629 0.00 0.00 -0.315 NA ATOM 6 H LIG 1 0.801 -2.388 3.430 0.00 0.00 +0.122 HD ATOM 7 C LIG 1 -0.148 -0.878 2.427 0.00 0.00 +0.094 C ENDROOT BRANCH 2 8 ATOM 8 C LIG 1 0.478 -0.707 -0.969 0.00 0.00 -0.043 A ATOM 9 C LIG 1 1.441 0.198 -0.508 0.00 0.00 +0.007 A ATOM 10 C LIG 1 2.394 0.750 -1.377 0.00 0.00 +0.046 A ATOM 11 C LIG 1 2.409 0.402 -2.725 0.00 0.00 +0.121 A ATOM 12 C LIG 1 1.448 -0.488 -3.199 0.00 0.00 +0.046 A ATOM 13 C LIG 1 0.497 -1.037 -2.335 0.00 0.00 +0.007 A BRANCH 11 14 ATOM 14 O LIG 1 3.288 0.846 -3.672 0.00 0.00 -0.489 OA BRANCH 14 15 ATOM 15 C LIG 1 4.415 1.614 -3.250 0.00 0.00 +0.270 C BRANCH 15 16 ATOM 16 C LIG 1 5.535 0.726 -2.710 0.00 0.00 +0.270 C BRANCH 16 17 ATOM 17 O LIG 1 6.621 1.567 -2.296 0.00 0.00 -0.486 OA BRANCH 17 18 ATOM 18 C LIG 1 7.476 0.880 -1.468 0.00 0.00 +0.157 A ATOM 19 C LIG 1 8.577 0.195 -1.993 0.00 0.00 +0.084 A ATOM 20 CL LIG 1 8.899 0.162 -3.690 0.00 0.00 -0.080 Cl ATOM 21 C LIG 1 9.459 -0.478 -1.141 0.00 0.00 +0.027 A ATOM 22 C LIG 1 9.258 -0.466 0.246 0.00 0.00 -0.047 A ATOM 23 C LIG 1 10.223 -1.172 1.152 0.00 0.00 +0.044 C ATOM 24 C LIG 1 8.176 0.253 0.771 0.00 0.00 +0.027 A ATOM 25 C LIG 1 7.293 0.924 -0.080 0.00 0.00 +0.084 A ATOM 26 CL LIG 1 5.981 1.800 0.630 0.00 0.00 -0.080 Cl ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 15 16 ENDBRANCH 14 15 ENDBRANCH 11 14 ENDBRANCH 2 8 BRANCH 1 28 ATOM 27 N LIG 1 -3.178 0.124 2.267 0.00 0.00 -0.294 N ATOM 28 C LIG 1 -2.493 -0.833 1.506 0.00 0.00 +0.221 C ATOM 29 O LIG 1 -3.061 -1.853 1.105 0.00 0.00 -0.275 OA BRANCH 27 30 ATOM 30 C LIG 1 -2.605 1.362 2.747 0.00 0.00 +0.077 C ATOM 31 C LIG 1 -2.216 2.478 1.808 0.00 0.00 +0.024 C ATOM 32 C LIG 1 -3.365 2.668 2.744 0.00 0.00 +0.024 C ENDBRANCH 27 30 BRANCH 27 33 ATOM 33 C LIG 1 -4.503 -0.246 2.795 0.00 0.00 +0.144 C BRANCH 33 36 ATOM 34 C LIG 1 -6.772 0.675 -0.157 0.00 0.00 -0.033 A ATOM 35 C LIG 1 -5.699 0.192 0.609 0.00 0.00 +0.011 A ATOM 36 C LIG 1 -5.672 0.319 2.013 0.00 0.00 -0.012 A ATOM 37 C LIG 1 -6.779 0.916 2.639 0.00 0.00 +0.046 A ATOM 38 CL LIG 1 -6.889 1.092 4.357 0.00 0.00 -0.083 Cl ATOM 39 C LIG 1 -7.856 1.395 1.885 0.00 0.00 +0.020 A ATOM 40 C LIG 1 -7.851 1.278 0.496 0.00 0.00 +0.006 A BRANCH 34 41 ATOM 41 C LIG 1 -6.782 0.510 -1.659 0.00 0.00 +0.116 C BRANCH 41 43 ATOM 42 C LIG 1 -7.671 -0.768 -3.491 0.00 0.00 +0.101 C ATOM 43 N LIG 1 -7.700 -0.557 -2.051 0.00 0.00 -0.315 NA ATOM 44 H LIG 1 -7.422 -1.416 -1.577 0.00 0.00 +0.122 HD ENDBRANCH 41 43 ENDBRANCH 34 41 ENDBRANCH 33 36 ENDBRANCH 27 33 ENDBRANCH 1 28 TORSDOF 12