REMARK Name = BDB010586 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.658 0.736 0.023 0.00 0.00 -0.308 N ATOM 2 C LIG 1 -1.645 -0.140 0.423 0.00 0.00 +0.115 A ATOM 3 C LIG 1 -2.315 0.554 1.423 0.00 0.00 +0.184 A ATOM 4 N LIG 1 -3.335 0.056 2.140 0.00 0.00 -0.203 NA ATOM 5 C LIG 1 -3.649 -1.192 1.799 0.00 0.00 +0.202 A ATOM 6 N LIG 1 -3.082 -1.953 0.834 0.00 0.00 -0.222 NA ATOM 7 N LIG 1 -1.831 1.816 1.577 0.00 0.00 -0.194 NA ATOM 8 C LIG 1 -2.069 -1.426 0.105 0.00 0.00 +0.102 A ATOM 9 C LIG 1 -0.856 1.920 0.712 0.00 0.00 +0.201 A ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -4.754 -1.840 2.541 0.00 0.00 +0.220 A ATOM 11 N LIG 1 -5.121 -3.090 2.210 0.00 0.00 -0.269 N ATOM 12 H LIG 1 -4.730 -3.670 1.487 0.00 0.00 +0.174 HD ATOM 13 C LIG 1 -6.128 -3.429 3.025 0.00 0.00 +0.440 A ATOM 14 O LIG 1 -6.722 -4.495 3.021 0.00 0.00 -0.221 OA ATOM 15 O LIG 1 -6.380 -2.375 3.867 0.00 0.00 -0.295 OA ATOM 16 N LIG 1 -5.449 -1.344 3.513 0.00 0.00 -0.051 NA ENDBRANCH 5 10 BRANCH 8 17 ATOM 17 C LIG 1 -1.548 -2.271 -0.954 0.00 0.00 +0.022 A ATOM 18 C LIG 1 -0.849 -3.451 -0.668 0.00 0.00 +0.033 A ATOM 19 C LIG 1 -0.379 -4.249 -1.707 0.00 0.00 +0.060 A ATOM 20 CL LIG 1 0.501 -5.683 -1.374 0.00 0.00 -0.082 Cl ATOM 21 C LIG 1 -0.628 -3.852 -3.011 0.00 0.00 +0.130 A ATOM 22 N LIG 1 -1.314 -2.729 -3.333 0.00 0.00 -0.261 NA ATOM 23 C LIG 1 -1.769 -1.979 -2.301 0.00 0.00 +0.120 A ENDBRANCH 8 17 BRANCH 9 24 ATOM 24 N LIG 1 -0.106 3.023 0.457 0.00 0.00 -0.289 N ATOM 25 C LIG 1 -0.882 4.173 -0.145 0.00 0.00 +0.180 C ATOM 26 C LIG 1 -0.416 5.419 0.625 0.00 0.00 +0.033 C ATOM 27 C LIG 1 0.905 5.002 1.242 0.00 0.00 +0.021 C ATOM 28 C LIG 1 0.637 3.554 1.615 0.00 0.00 +0.108 C BRANCH 25 29 ATOM 29 C LIG 1 -0.655 4.324 -1.659 0.00 0.00 +0.408 C ATOM 30 F LIG 1 -1.339 5.386 -2.149 0.00 0.00 -0.169 F ATOM 31 F LIG 1 -1.084 3.230 -2.335 0.00 0.00 -0.169 F ATOM 32 F LIG 1 0.650 4.506 -1.965 0.00 0.00 -0.169 F ENDBRANCH 25 29 ENDBRANCH 9 24 BRANCH 1 33 ATOM 33 C LIG 1 0.412 0.523 -0.938 0.00 0.00 +0.128 C BRANCH 33 38 ATOM 34 C LIG 1 5.101 -2.256 0.028 0.00 0.00 +0.007 C ATOM 35 C LIG 1 4.032 -1.678 -0.899 0.00 0.00 -0.014 C ATOM 36 C LIG 1 4.196 -0.153 -1.016 0.00 0.00 +0.003 C ATOM 37 C LIG 1 2.884 0.517 -1.403 0.00 0.00 +0.005 C ATOM 38 C LIG 1 1.809 0.330 -0.312 0.00 0.00 +0.009 C ATOM 39 C LIG 1 1.963 -1.016 0.425 0.00 0.00 +0.005 C ATOM 40 C LIG 1 2.616 -2.083 -0.449 0.00 0.00 +0.003 C ENDBRANCH 33 38 ENDBRANCH 1 33 TORSDOF 6