REMARK Name = BDB009835 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.327 -3.230 1.958 0.00 0.00 +0.021 C ATOM 2 C LIG 1 -1.299 -1.698 1.756 0.00 0.00 +0.055 C ATOM 3 C LIG 1 0.095 -1.294 1.257 0.00 0.00 +0.223 C ATOM 4 O LIG 1 1.057 -2.034 1.468 0.00 0.00 -0.275 OA ATOM 5 N LIG 1 0.238 -0.040 0.652 0.00 0.00 -0.288 N ATOM 6 C LIG 1 -0.892 0.581 -0.098 0.00 0.00 +0.114 C ATOM 7 C LIG 1 -2.315 0.150 0.355 0.00 0.00 +0.045 C ATOM 8 C LIG 1 -2.336 -1.344 0.682 0.00 0.00 +0.026 C ENDROOT BRANCH 6 9 ATOM 9 C LIG 1 -0.811 2.111 -0.114 0.00 0.00 -0.026 A ATOM 10 C LIG 1 -0.749 2.799 -1.338 0.00 0.00 +0.007 A ATOM 11 C LIG 1 -0.692 4.194 -1.368 0.00 0.00 +0.020 A ATOM 12 C LIG 1 -0.699 4.914 -0.176 0.00 0.00 +0.041 A ATOM 13 CL LIG 1 -0.638 6.633 -0.214 0.00 0.00 -0.084 Cl ATOM 14 C LIG 1 -0.760 4.250 1.046 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -0.817 2.856 1.077 0.00 0.00 +0.007 A ENDBRANCH 6 9 BRANCH 7 16 ATOM 16 C LIG 1 -3.397 0.496 -0.666 0.00 0.00 -0.041 A ATOM 17 C LIG 1 -3.441 -0.101 -1.937 0.00 0.00 +0.024 A ATOM 18 C LIG 1 -4.435 0.257 -2.850 0.00 0.00 +0.041 A ATOM 19 CL LIG 1 -4.466 -0.483 -4.404 0.00 0.00 -0.084 Cl ATOM 20 C LIG 1 -5.395 1.208 -2.518 0.00 0.00 +0.020 A ATOM 21 C LIG 1 -5.362 1.808 -1.261 0.00 0.00 +0.002 A ATOM 22 C LIG 1 -4.371 1.454 -0.342 0.00 0.00 +0.004 A ENDBRANCH 7 16 BRANCH 5 23 ATOM 23 C LIG 1 1.612 0.376 0.223 0.00 0.00 +0.101 C BRANCH 23 24 ATOM 24 C LIG 1 2.420 1.024 1.335 0.00 0.00 +0.011 C ATOM 25 C LIG 1 2.976 0.267 2.519 0.00 0.00 +0.006 C ATOM 26 C LIG 1 1.900 1.293 2.730 0.00 0.00 +0.006 C ENDBRANCH 23 24 BRANCH 23 27 ATOM 27 C LIG 1 2.399 -0.718 -0.515 0.00 0.00 +0.194 C BRANCH 27 28 ATOM 28 S LIG 1 3.434 -0.017 -1.780 0.00 0.00 +0.000 S ATOM 29 O LIG 1 4.454 0.828 -1.193 0.00 0.00 -0.169 OA ATOM 30 O LIG 1 2.542 0.528 -2.791 0.00 0.00 -0.169 OA BRANCH 28 31 ATOM 31 C LIG 1 4.251 -1.415 -2.519 0.00 0.00 +0.107 A ATOM 32 C LIG 1 5.226 -2.153 -1.837 0.00 0.00 +0.068 A ATOM 33 CL LIG 1 5.746 -1.820 -0.227 0.00 0.00 -0.081 Cl ATOM 34 C LIG 1 5.835 -3.240 -2.472 0.00 0.00 +0.060 A ATOM 35 C LIG 1 5.478 -3.572 -3.774 0.00 0.00 +0.125 A ATOM 36 F LIG 1 6.068 -4.614 -4.372 0.00 0.00 -0.205 F ATOM 37 C LIG 1 4.522 -2.839 -4.464 0.00 0.00 +0.040 A ATOM 38 C LIG 1 3.907 -1.755 -3.839 0.00 0.00 +0.031 A ENDBRANCH 28 31 ENDBRANCH 27 28 ENDBRANCH 23 27 ENDBRANCH 5 23 BRANCH 2 39 ATOM 39 C LIG 1 -1.510 -0.993 3.112 0.00 0.00 +0.136 C BRANCH 39 40 ATOM 40 C LIG 1 -2.864 -1.233 3.716 0.00 0.00 +0.306 C ATOM 41 O LIG 1 -3.217 -2.222 4.334 0.00 0.00 -0.251 OA BRANCH 40 42 ATOM 42 O LIG 1 -3.723 -0.222 3.487 0.00 0.00 -0.481 OA ATOM 43 H LIG 1 -4.553 -0.523 3.919 0.00 0.00 +0.295 HD ENDBRANCH 40 42 ENDBRANCH 39 40 ENDBRANCH 2 39 TORSDOF 10