REMARK Name = BDB052175 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.530 -0.255 -2.033 0.00 0.00 -0.030 A ATOM 2 C LIG 1 -0.289 -0.898 -1.935 0.00 0.00 +0.009 A ATOM 3 C LIG 1 0.760 -0.320 -1.210 0.00 0.00 +0.046 A ATOM 4 C LIG 1 0.582 0.908 -0.575 0.00 0.00 +0.121 A ATOM 5 C LIG 1 -0.653 1.552 -0.671 0.00 0.00 +0.046 A ATOM 6 C LIG 1 -1.702 0.979 -1.394 0.00 0.00 +0.009 A ENDROOT BRANCH 1 7 ATOM 7 C LIG 1 -2.670 -0.883 -2.798 0.00 0.00 +0.146 C BRANCH 7 9 ATOM 8 C LIG 1 -4.909 -0.658 -1.820 0.00 0.00 +0.409 C ATOM 9 N LIG 1 -3.731 -1.384 -1.935 0.00 0.00 -0.252 N ATOM 10 O LIG 1 -5.139 0.356 -2.472 0.00 0.00 -0.226 OA BRANCH 8 11 ATOM 11 O LIG 1 -5.785 -1.223 -0.899 0.00 0.00 -0.411 OA BRANCH 11 16 ATOM 12 C LIG 1 -10.444 1.822 0.226 0.00 0.00 +0.044 C ATOM 13 C LIG 1 -9.222 1.001 -0.060 0.00 0.00 -0.050 A ATOM 14 C LIG 1 -8.062 1.166 0.711 0.00 0.00 +0.007 A ATOM 15 C LIG 1 -6.912 0.429 0.425 0.00 0.00 +0.047 A ATOM 16 C LIG 1 -6.923 -0.454 -0.651 0.00 0.00 +0.133 A ATOM 17 C LIG 1 -8.063 -0.638 -1.429 0.00 0.00 +0.047 A ATOM 18 C LIG 1 -9.210 0.102 -1.138 0.00 0.00 +0.007 A ENDBRANCH 11 16 ENDBRANCH 8 11 BRANCH 9 19 ATOM 19 C LIG 1 -3.433 -2.506 -1.042 0.00 0.00 +0.231 C BRANCH 19 20 ATOM 20 C LIG 1 -2.925 -2.042 0.317 0.00 0.00 +0.322 C ATOM 21 O LIG 1 -3.293 -1.067 0.952 0.00 0.00 -0.249 OA BRANCH 20 22 ATOM 22 O LIG 1 -1.996 -2.875 0.832 0.00 0.00 -0.480 OA ATOM 23 H LIG 1 -1.751 -2.443 1.678 0.00 0.00 +0.295 HD ENDBRANCH 20 22 ENDBRANCH 19 20 ENDBRANCH 9 19 ENDBRANCH 7 9 ENDBRANCH 1 7 BRANCH 4 24 ATOM 24 O LIG 1 1.520 1.578 0.161 0.00 0.00 -0.492 OA BRANCH 24 25 ATOM 25 C LIG 1 2.803 0.962 0.296 0.00 0.00 +0.235 C BRANCH 25 26 ATOM 26 C LIG 1 3.684 1.884 1.135 0.00 0.00 +0.100 C BRANCH 26 27 ATOM 27 C LIG 1 5.003 1.281 1.448 0.00 0.00 +0.086 A ATOM 28 C LIG 1 5.623 1.111 2.668 0.00 0.00 +0.126 A ATOM 29 C LIG 1 5.274 1.425 4.064 0.00 0.00 +0.088 C ATOM 30 O LIG 1 6.828 0.506 2.446 0.00 0.00 -0.440 OA ATOM 31 C LIG 1 6.883 0.344 1.086 0.00 0.00 +0.228 A ATOM 32 N LIG 1 5.815 0.788 0.451 0.00 0.00 -0.214 NA BRANCH 31 33 ATOM 33 C LIG 1 8.084 -0.286 0.543 0.00 0.00 +0.037 A ATOM 34 C LIG 1 9.134 -0.721 1.368 0.00 0.00 +0.014 A ATOM 35 C LIG 1 10.273 -1.322 0.820 0.00 0.00 +0.021 A ATOM 36 C LIG 1 10.370 -1.493 -0.559 0.00 0.00 +0.041 A ATOM 37 CL LIG 1 11.770 -2.232 -1.232 0.00 0.00 -0.084 Cl ATOM 38 C LIG 1 9.341 -1.068 -1.395 0.00 0.00 +0.021 A ATOM 39 C LIG 1 8.204 -0.468 -0.844 0.00 0.00 +0.014 A ENDBRANCH 31 33 ENDBRANCH 26 27 ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 4 24 TORSDOF 12