REMARK Name = BDB009605 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.177 -0.580 -0.190 0.00 0.00 -0.280 N ATOM 2 C LIG 1 -1.010 0.259 0.711 0.00 0.00 +0.114 C ATOM 3 C LIG 1 -2.321 0.815 0.083 0.00 0.00 +0.045 C ATOM 4 C LIG 1 -2.096 1.228 -1.375 0.00 0.00 +0.026 C ATOM 5 C LIG 1 -1.471 0.099 -2.218 0.00 0.00 +0.055 C ATOM 6 C LIG 1 -2.400 -1.131 -2.273 0.00 0.00 +0.021 C ATOM 7 C LIG 1 -0.149 -0.309 -1.564 0.00 0.00 +0.223 C ATOM 8 O LIG 1 0.870 -0.455 -2.235 0.00 0.00 -0.275 OA ENDROOT BRANCH 2 9 ATOM 9 C LIG 1 -1.358 -0.479 2.009 0.00 0.00 -0.026 A ATOM 10 C LIG 1 -1.119 0.135 3.250 0.00 0.00 +0.007 A ATOM 11 C LIG 1 -1.447 -0.519 4.440 0.00 0.00 +0.020 A ATOM 12 C LIG 1 -2.016 -1.789 4.398 0.00 0.00 +0.041 A ATOM 13 CL LIG 1 -2.420 -2.593 5.864 0.00 0.00 -0.084 Cl ATOM 14 C LIG 1 -2.262 -2.412 3.177 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -1.937 -1.760 1.986 0.00 0.00 +0.007 A ENDBRANCH 2 9 BRANCH 3 16 ATOM 16 C LIG 1 -2.916 1.975 0.882 0.00 0.00 -0.041 A ATOM 17 C LIG 1 -2.235 3.194 1.041 0.00 0.00 +0.024 A ATOM 18 C LIG 1 -2.801 4.226 1.791 0.00 0.00 +0.041 A ATOM 19 CL LIG 1 -1.949 5.710 1.978 0.00 0.00 -0.084 Cl ATOM 20 C LIG 1 -4.046 4.065 2.392 0.00 0.00 +0.020 A ATOM 21 C LIG 1 -4.731 2.861 2.244 0.00 0.00 +0.002 A ATOM 22 C LIG 1 -4.171 1.824 1.495 0.00 0.00 +0.004 A ENDBRANCH 3 16 BRANCH 1 23 ATOM 23 C LIG 1 1.099 -1.105 0.385 0.00 0.00 +0.185 C BRANCH 23 25 ATOM 24 C LIG 1 1.577 -3.065 -1.300 0.00 0.00 +0.006 C ATOM 25 C LIG 1 1.332 -2.610 0.130 0.00 0.00 +0.030 C ENDBRANCH 23 25 BRANCH 23 26 ATOM 26 C LIG 1 2.290 -0.146 0.162 0.00 0.00 +0.328 C ATOM 27 O LIG 1 2.178 1.076 0.206 0.00 0.00 -0.249 OA BRANCH 26 28 ATOM 28 O LIG 1 3.454 -0.824 -0.003 0.00 0.00 -0.458 OA BRANCH 28 29 ATOM 29 C LIG 1 4.689 -0.122 -0.293 0.00 0.00 +0.105 C ATOM 30 C LIG 1 5.736 -1.234 -0.462 0.00 0.00 +0.055 C ATOM 31 C LIG 1 5.109 0.772 0.878 0.00 0.00 +0.055 C ATOM 32 C LIG 1 4.589 0.660 -1.607 0.00 0.00 +0.055 C ENDBRANCH 28 29 ENDBRANCH 26 28 ENDBRANCH 23 26 ENDBRANCH 1 23 BRANCH 5 33 ATOM 33 C LIG 1 -1.245 0.678 -3.643 0.00 0.00 +0.136 C BRANCH 33 34 ATOM 34 C LIG 1 -0.404 -0.104 -4.623 0.00 0.00 +0.306 C ATOM 35 O LIG 1 0.447 0.372 -5.358 0.00 0.00 -0.251 OA BRANCH 34 36 ATOM 36 O LIG 1 -0.739 -1.398 -4.737 0.00 0.00 -0.481 OA ATOM 37 H LIG 1 -0.089 -1.737 -5.388 0.00 0.00 +0.295 HD ENDBRANCH 34 36 ENDBRANCH 33 34 ENDBRANCH 5 33 TORSDOF 10