REMARK Name = BDB013316 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.021 -0.106 -1.102 0.00 0.00 -0.280 N ATOM 2 C LIG 1 -0.715 0.105 0.188 0.00 0.00 +0.114 C ATOM 3 C LIG 1 -2.270 0.184 0.104 0.00 0.00 +0.045 C ATOM 4 C LIG 1 -2.759 0.304 -1.341 0.00 0.00 +0.026 C ATOM 5 C LIG 1 -2.146 -0.772 -2.262 0.00 0.00 +0.055 C ATOM 6 C LIG 1 -2.544 -2.191 -1.823 0.00 0.00 +0.021 C ATOM 7 C LIG 1 -0.622 -0.639 -2.236 0.00 0.00 +0.223 C ATOM 8 O LIG 1 0.053 -1.024 -3.192 0.00 0.00 -0.275 OA ENDROOT BRANCH 2 9 ATOM 9 C LIG 1 -0.311 -0.934 1.241 0.00 0.00 -0.026 A ATOM 10 C LIG 1 -0.298 -0.564 2.598 0.00 0.00 +0.007 A ATOM 11 C LIG 1 0.043 -1.486 3.590 0.00 0.00 +0.020 A ATOM 12 C LIG 1 0.374 -2.790 3.236 0.00 0.00 +0.041 A ATOM 13 CL LIG 1 0.803 -3.925 4.455 0.00 0.00 -0.084 Cl ATOM 14 C LIG 1 0.369 -3.178 1.899 0.00 0.00 +0.020 A ATOM 15 C LIG 1 0.028 -2.256 0.906 0.00 0.00 +0.007 A ENDBRANCH 2 9 BRANCH 3 16 ATOM 16 C LIG 1 -2.855 1.302 0.966 0.00 0.00 -0.041 A ATOM 17 C LIG 1 -2.567 2.655 0.718 0.00 0.00 +0.024 A ATOM 18 C LIG 1 -3.112 3.653 1.527 0.00 0.00 +0.041 A ATOM 19 CL LIG 1 -2.746 5.304 1.206 0.00 0.00 -0.084 Cl ATOM 20 C LIG 1 -3.948 3.325 2.591 0.00 0.00 +0.020 A ATOM 21 C LIG 1 -4.242 1.987 2.848 0.00 0.00 +0.002 A ATOM 22 C LIG 1 -3.701 0.983 2.041 0.00 0.00 +0.004 A ENDBRANCH 3 16 BRANCH 1 23 ATOM 23 C LIG 1 1.443 0.184 -1.199 0.00 0.00 +0.185 C BRANCH 23 25 ATOM 24 C LIG 1 0.996 2.651 -1.822 0.00 0.00 +0.006 C ATOM 25 C LIG 1 1.734 1.362 -2.163 0.00 0.00 +0.030 C ENDBRANCH 23 25 BRANCH 23 26 ATOM 26 C LIG 1 2.265 0.432 0.088 0.00 0.00 +0.328 C ATOM 27 O LIG 1 1.971 1.230 0.968 0.00 0.00 -0.249 OA BRANCH 26 28 ATOM 28 O LIG 1 3.391 -0.336 0.067 0.00 0.00 -0.458 OA BRANCH 28 29 ATOM 29 C LIG 1 4.367 -0.263 1.138 0.00 0.00 +0.105 C ATOM 30 C LIG 1 3.766 -0.712 2.473 0.00 0.00 +0.055 C ATOM 31 C LIG 1 4.987 1.135 1.229 0.00 0.00 +0.055 C ATOM 32 C LIG 1 5.463 -1.261 0.734 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 -2.678 -0.468 -3.692 0.00 0.00 +0.136 C BRANCH 33 34 ATOM 34 C LIG 1 -2.135 -1.273 -4.846 0.00 0.00 +0.306 C ATOM 35 O LIG 1 -1.617 -0.814 -5.851 0.00 0.00 -0.251 OA BRANCH 34 36 ATOM 36 O LIG 1 -2.370 -2.592 -4.748 0.00 0.00 -0.481 OA ATOM 37 H LIG 1 -1.950 -2.954 -5.557 0.00 0.00 +0.295 HD ENDBRANCH 34 36 ENDBRANCH 33 34 ENDBRANCH 5 33 TORSDOF 10