REMARK Name = BDB056552 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.067 -1.092 -0.490 0.00 0.00 +0.150 C ATOM 2 C LIG 1 -0.467 0.394 -0.608 0.00 0.00 +0.069 C ATOM 3 C LIG 1 -2.000 0.352 -0.607 0.00 0.00 +0.104 C ATOM 4 C LIG 1 -2.657 1.635 -0.201 0.00 0.00 +0.029 A ATOM 5 C LIG 1 -3.473 2.153 -1.163 0.00 0.00 +0.046 A ATOM 6 C LIG 1 -4.091 3.355 -0.794 0.00 0.00 +0.051 A ATOM 7 C LIG 1 -3.695 3.687 0.486 0.00 0.00 +0.080 A ATOM 8 CL LIG 1 -4.184 5.069 1.381 0.00 0.00 -0.076 Cl ATOM 9 N LIG 1 -3.473 1.334 -2.256 0.00 0.00 -0.284 N ATOM 10 H LIG 1 -3.998 1.481 -3.106 0.00 0.00 +0.155 HD ATOM 11 S LIG 1 -2.617 2.564 1.196 0.00 0.00 -0.079 S ATOM 12 C LIG 1 -2.642 0.225 -2.040 0.00 0.00 +0.230 C ATOM 13 O LIG 1 -2.461 -0.660 -2.863 0.00 0.00 -0.274 OA ATOM 14 C LIG 1 -2.304 -0.838 0.319 0.00 0.00 +0.075 C ATOM 15 N LIG 1 -1.272 -1.831 -0.022 0.00 0.00 -0.301 NA ATOM 16 H LIG 1 -1.006 -2.365 0.814 0.00 0.00 +0.123 HD ENDROOT BRANCH 2 17 ATOM 17 C LIG 1 0.214 1.183 -1.715 0.00 0.00 -0.004 A ATOM 18 C LIG 1 0.693 2.476 -1.446 0.00 0.00 +0.145 A ATOM 19 F LIG 1 0.536 2.987 -0.215 0.00 0.00 -0.204 F ATOM 20 C LIG 1 1.341 3.231 -2.425 0.00 0.00 +0.076 A ATOM 21 CL LIG 1 1.940 4.805 -2.067 0.00 0.00 -0.081 Cl ATOM 22 C LIG 1 1.517 2.708 -3.703 0.00 0.00 +0.023 A ATOM 23 C LIG 1 1.044 1.431 -3.994 0.00 0.00 +0.002 A ATOM 24 C LIG 1 0.399 0.674 -3.010 0.00 0.00 +0.007 A ENDBRANCH 2 17 BRANCH 1 27 ATOM 25 N LIG 1 2.268 -0.698 0.094 0.00 0.00 -0.281 N ATOM 26 H LIG 1 2.285 -0.249 -0.818 0.00 0.00 +0.155 HD ATOM 27 C LIG 1 1.089 -1.274 0.523 0.00 0.00 +0.235 C ATOM 28 O LIG 1 0.914 -1.869 1.584 0.00 0.00 -0.274 OA BRANCH 25 30 ATOM 29 C LIG 1 4.522 0.125 0.125 0.00 0.00 +0.142 A ATOM 30 C LIG 1 3.500 -0.603 0.774 0.00 0.00 +0.076 A ATOM 31 C LIG 1 3.741 -1.169 2.026 0.00 0.00 +0.028 A ATOM 32 C LIG 1 4.992 -1.024 2.634 0.00 0.00 +0.017 A ATOM 33 C LIG 1 6.008 -0.309 1.991 0.00 0.00 +0.062 A ATOM 34 C LIG 1 5.772 0.265 0.734 0.00 0.00 +0.062 A BRANCH 29 36 ATOM 35 C LIG 1 5.117 1.535 -1.708 0.00 0.00 +0.277 C ATOM 36 O LIG 1 4.180 0.651 -1.101 0.00 0.00 -0.493 OA ENDBRANCH 29 36 BRANCH 33 37 ATOM 37 C LIG 1 7.350 -0.133 2.598 0.00 0.00 +0.337 C ATOM 38 O LIG 1 8.281 0.471 2.097 0.00 0.00 -0.245 OA BRANCH 37 39 ATOM 39 O LIG 1 7.462 -0.721 3.801 0.00 0.00 -0.477 OA ATOM 40 H LIG 1 8.382 -0.526 4.078 0.00 0.00 +0.295 HD ENDBRANCH 37 39 ENDBRANCH 33 37 ENDBRANCH 25 30 ENDBRANCH 1 27 BRANCH 14 41 ATOM 41 C LIG 1 -3.733 -1.408 0.198 0.00 0.00 +0.026 C BRANCH 41 42 ATOM 42 C LIG 1 -4.248 -2.350 1.326 0.00 0.00 -0.036 C ATOM 43 C LIG 1 -3.430 -3.645 1.439 0.00 0.00 +0.010 C ATOM 44 C LIG 1 -4.251 -1.633 2.687 0.00 0.00 +0.010 C ATOM 45 C LIG 1 -5.704 -2.735 0.982 0.00 0.00 +0.010 C ENDBRANCH 41 42 ENDBRANCH 14 41 TORSDOF 8