REMARK Name = BDB013317 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.205 -0.363 -0.591 0.00 0.00 -0.288 N ATOM 2 C LIG 1 -0.955 0.912 -0.660 0.00 0.00 +0.114 C ATOM 3 C LIG 1 -2.388 0.853 -0.053 0.00 0.00 +0.045 C ATOM 4 C LIG 1 -3.101 -0.455 -0.426 0.00 0.00 +0.026 C ATOM 5 C LIG 1 -2.265 -1.738 -0.252 0.00 0.00 +0.055 C ATOM 6 C LIG 1 -2.965 -2.838 -1.095 0.00 0.00 +0.021 C ATOM 7 C LIG 1 -0.843 -1.579 -0.786 0.00 0.00 +0.223 C ATOM 8 O LIG 1 -0.252 -2.586 -1.189 0.00 0.00 -0.275 OA ENDROOT BRANCH 2 9 ATOM 9 C LIG 1 -1.015 1.497 -2.076 0.00 0.00 -0.026 A ATOM 10 C LIG 1 -1.363 0.734 -3.203 0.00 0.00 +0.007 A ATOM 11 C LIG 1 -1.424 1.317 -4.472 0.00 0.00 +0.020 A ATOM 12 C LIG 1 -1.144 2.671 -4.629 0.00 0.00 +0.041 A ATOM 13 CL LIG 1 -1.222 3.387 -6.191 0.00 0.00 -0.084 Cl ATOM 14 C LIG 1 -0.804 3.449 -3.526 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -0.742 2.866 -2.258 0.00 0.00 +0.007 A ENDBRANCH 2 9 BRANCH 3 16 ATOM 16 C LIG 1 -2.522 1.186 1.430 0.00 0.00 -0.041 A ATOM 17 C LIG 1 -3.745 1.711 1.893 0.00 0.00 +0.024 A ATOM 18 C LIG 1 -3.926 2.032 3.240 0.00 0.00 +0.041 A ATOM 19 CL LIG 1 -5.433 2.671 3.769 0.00 0.00 -0.084 Cl ATOM 20 C LIG 1 -2.898 1.835 4.153 0.00 0.00 +0.020 A ATOM 21 C LIG 1 -1.684 1.314 3.714 0.00 0.00 +0.002 A ATOM 22 C LIG 1 -1.498 0.996 2.364 0.00 0.00 +0.004 A ENDBRANCH 3 16 BRANCH 1 23 ATOM 23 C LIG 1 1.287 -0.356 -0.739 0.00 0.00 +0.102 C BRANCH 23 25 ATOM 24 C LIG 1 3.180 -0.704 -2.450 0.00 0.00 +0.006 C ATOM 25 C LIG 1 1.737 -0.277 -2.216 0.00 0.00 +0.021 C ENDBRANCH 23 25 BRANCH 23 26 ATOM 26 C LIG 1 1.985 0.698 0.155 0.00 0.00 +0.182 C BRANCH 26 27 ATOM 27 O LIG 1 3.365 0.419 0.389 0.00 0.00 -0.378 OA BRANCH 27 28 ATOM 28 C LIG 1 3.577 -0.520 1.442 0.00 0.00 +0.163 C BRANCH 28 29 ATOM 29 C LIG 1 5.050 -0.739 1.571 0.00 0.00 +0.015 C ATOM 30 C LIG 1 5.648 -1.183 2.881 0.00 0.00 +0.006 C ATOM 31 C LIG 1 5.899 0.211 2.375 0.00 0.00 +0.006 C ENDBRANCH 28 29 ENDBRANCH 27 28 ENDBRANCH 26 27 ENDBRANCH 23 26 ENDBRANCH 1 23 BRANCH 5 32 ATOM 32 C LIG 1 -2.226 -2.244 1.218 0.00 0.00 +0.136 C BRANCH 32 33 ATOM 33 C LIG 1 -0.877 -2.495 1.871 0.00 0.00 +0.306 C ATOM 34 O LIG 1 -0.518 -1.938 2.900 0.00 0.00 -0.251 OA BRANCH 33 35 ATOM 35 O LIG 1 -0.110 -3.433 1.283 0.00 0.00 -0.481 OA ATOM 36 H LIG 1 -0.358 -3.675 0.362 0.00 0.00 +0.295 HD ENDBRANCH 33 35 ENDBRANCH 32 33 ENDBRANCH 5 32 TORSDOF 11