REMARK Name = BDB052385 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.654 -1.590 1.630 0.00 0.00 -0.024 A ATOM 2 C LIG 1 -0.138 -0.281 1.664 0.00 0.00 +0.051 A ATOM 3 C LIG 1 -0.371 0.563 2.754 0.00 0.00 +0.121 A ATOM 4 C LIG 1 -1.116 0.091 3.834 0.00 0.00 +0.045 A ATOM 5 C LIG 1 -1.638 -1.201 3.822 0.00 0.00 +0.004 A ATOM 6 C LIG 1 -1.411 -2.034 2.727 0.00 0.00 +0.006 A ENDROOT BRANCH 1 7 ATOM 7 C LIG 1 -0.439 -2.527 0.446 0.00 0.00 +0.107 C ATOM 8 C LIG 1 0.781 -2.233 -0.438 0.00 0.00 +0.033 C BRANCH 7 10 ATOM 9 C LIG 1 -2.345 -1.646 -0.967 0.00 0.00 +0.409 C ATOM 10 N LIG 1 -1.662 -2.689 -0.363 0.00 0.00 -0.250 N ATOM 11 O LIG 1 -3.475 -1.819 -1.428 0.00 0.00 -0.226 OA BRANCH 9 12 ATOM 12 O LIG 1 -1.664 -0.444 -0.943 0.00 0.00 -0.408 OA BRANCH 12 16 ATOM 13 C LIG 1 -4.305 3.641 -0.256 0.00 0.00 +0.044 C ATOM 14 C LIG 1 -3.675 2.628 -1.166 0.00 0.00 -0.047 A ATOM 15 C LIG 1 -2.978 1.536 -0.633 0.00 0.00 +0.052 A ATOM 16 C LIG 1 -2.383 0.615 -1.495 0.00 0.00 +0.168 A ATOM 17 C LIG 1 -2.437 0.787 -2.874 0.00 0.00 +0.166 A ATOM 18 F LIG 1 -1.828 -0.085 -3.690 0.00 0.00 -0.202 F ATOM 19 C LIG 1 -3.113 1.874 -3.413 0.00 0.00 +0.042 A ATOM 20 C LIG 1 -3.729 2.796 -2.560 0.00 0.00 +0.006 A ENDBRANCH 12 16 ENDBRANCH 9 12 BRANCH 10 21 ATOM 21 C LIG 1 -2.241 -4.027 -0.472 0.00 0.00 +0.232 C BRANCH 21 22 ATOM 22 C LIG 1 -3.332 -4.272 0.562 0.00 0.00 +0.322 C ATOM 23 O LIG 1 -3.246 -5.113 1.447 0.00 0.00 -0.249 OA BRANCH 22 24 ATOM 24 O LIG 1 -4.424 -3.486 0.412 0.00 0.00 -0.480 OA ATOM 25 H LIG 1 -4.347 -2.857 -0.347 0.00 0.00 +0.295 HD ENDBRANCH 22 24 ENDBRANCH 21 22 ENDBRANCH 10 21 ENDBRANCH 7 10 ENDBRANCH 1 7 BRANCH 3 26 ATOM 26 O LIG 1 0.081 1.847 2.890 0.00 0.00 -0.486 OA BRANCH 26 27 ATOM 27 C LIG 1 0.654 2.488 1.742 0.00 0.00 +0.287 C BRANCH 27 28 ATOM 28 C LIG 1 2.083 2.137 1.520 0.00 0.00 +0.117 A ATOM 29 N LIG 1 2.535 1.691 0.294 0.00 0.00 -0.211 NA ATOM 30 C LIG 1 3.821 1.461 0.487 0.00 0.00 +0.227 A ATOM 31 O LIG 1 4.251 1.737 1.760 0.00 0.00 -0.443 OA ATOM 32 C LIG 1 3.133 2.164 2.408 0.00 0.00 +0.224 A BRANCH 30 33 ATOM 33 C LIG 1 4.816 0.955 -0.454 0.00 0.00 +0.037 A ATOM 34 C LIG 1 6.156 0.757 -0.086 0.00 0.00 +0.014 A ATOM 35 C LIG 1 7.086 0.267 -1.010 0.00 0.00 +0.021 A ATOM 36 C LIG 1 6.683 -0.029 -2.310 0.00 0.00 +0.041 A ATOM 37 CL LIG 1 7.826 -0.633 -3.444 0.00 0.00 -0.084 Cl ATOM 38 C LIG 1 5.358 0.160 -2.695 0.00 0.00 +0.021 A ATOM 39 C LIG 1 4.431 0.650 -1.770 0.00 0.00 +0.014 A ENDBRANCH 30 33 ENDBRANCH 27 28 ENDBRANCH 26 27 ENDBRANCH 3 26 TORSDOF 11