REMARK Name = BDB017783 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.585 -1.385 1.288 0.00 0.00 -0.309 N ATOM 2 H LIG 1 -0.430 -1.227 0.300 0.00 0.00 +0.149 HD ATOM 3 C LIG 1 -1.448 -0.562 1.990 0.00 0.00 +0.234 C ATOM 4 O LIG 1 -1.599 -0.655 3.206 0.00 0.00 -0.274 OA ENDROOT BRANCH 1 5 ATOM 5 C LIG 1 0.305 -2.332 1.973 0.00 0.00 +0.093 C BRANCH 5 6 ATOM 6 C LIG 1 0.494 -3.608 1.107 0.00 0.00 +0.011 C ATOM 7 C LIG 1 1.350 -3.434 -0.154 0.00 0.00 +0.005 C ATOM 8 C LIG 1 1.270 -4.667 -1.061 0.00 0.00 +0.000 C ATOM 9 C LIG 1 1.069 -5.976 -0.296 0.00 0.00 +0.000 C ATOM 10 C LIG 1 1.656 -5.907 1.107 0.00 0.00 +0.000 C ATOM 11 C LIG 1 1.019 -4.795 1.946 0.00 0.00 +0.005 C ENDBRANCH 5 6 BRANCH 5 12 ATOM 12 C LIG 1 1.599 -1.628 2.445 0.00 0.00 +0.127 C BRANCH 12 14 ATOM 13 C LIG 1 3.687 -0.810 1.418 0.00 0.00 +0.241 C ATOM 14 N LIG 1 2.326 -0.970 1.374 0.00 0.00 -0.310 N ATOM 15 H LIG 1 1.817 -0.354 0.744 0.00 0.00 +0.149 HD ATOM 16 O LIG 1 4.401 -1.292 2.290 0.00 0.00 -0.271 OA BRANCH 13 18 ATOM 17 C LIG 1 5.444 0.584 0.494 0.00 0.00 +0.019 C ATOM 18 C LIG 1 4.245 0.007 0.296 0.00 0.00 +0.021 C BRANCH 18 19 ATOM 19 C LIG 1 3.517 0.066 -1.023 0.00 0.00 +0.124 C BRANCH 19 20 ATOM 20 N LIG 1 2.215 0.773 -0.980 0.00 0.00 -0.294 NA ATOM 21 C LIG 1 1.525 0.625 -2.294 0.00 0.00 +0.113 C ATOM 22 C LIG 1 1.315 1.933 -3.077 0.00 0.00 +0.175 C ATOM 23 O LIG 1 2.536 2.672 -3.137 0.00 0.00 -0.377 OA ATOM 24 C LIG 1 3.009 3.037 -1.833 0.00 0.00 +0.175 C ATOM 25 C LIG 1 2.393 2.214 -0.683 0.00 0.00 +0.113 C ENDBRANCH 19 20 ENDBRANCH 18 19 ENDBRANCH 13 18 ENDBRANCH 12 14 ENDBRANCH 5 12 ENDBRANCH 1 5 BRANCH 3 26 ATOM 26 C LIG 1 -2.254 0.424 1.114 0.00 0.00 +0.165 C BRANCH 26 27 ATOM 27 N LIG 1 -3.370 0.991 1.883 0.00 0.00 -0.304 N ATOM 28 H LIG 1 -4.109 0.334 2.104 0.00 0.00 +0.149 HD ATOM 29 C LIG 1 -3.213 2.015 2.797 0.00 0.00 +0.213 C ATOM 30 O LIG 1 -2.197 2.690 2.902 0.00 0.00 -0.276 OA BRANCH 29 31 ATOM 31 C LIG 1 -4.454 2.232 3.643 0.00 0.00 +0.092 C ATOM 32 C LIG 1 -4.292 3.380 4.623 0.00 0.00 +0.013 C ENDBRANCH 29 31 ENDBRANCH 26 27 BRANCH 26 33 ATOM 33 C LIG 1 -1.335 1.427 0.404 0.00 0.00 +0.094 C BRANCH 33 34 ATOM 34 C LIG 1 -1.994 2.008 -0.808 0.00 0.00 +0.082 A ATOM 35 S LIG 1 -2.692 3.572 -0.768 0.00 0.00 -0.072 S ATOM 36 C LIG 1 -3.136 3.417 -2.424 0.00 0.00 +0.041 A ATOM 37 C LIG 1 -2.712 2.171 -2.892 0.00 0.00 +0.079 A ATOM 38 C LIG 1 -2.969 1.825 -4.235 0.00 0.00 +0.030 A ATOM 39 C LIG 1 -3.639 2.728 -5.067 0.00 0.00 +0.022 A ATOM 40 C LIG 1 -4.051 3.962 -4.574 0.00 0.00 +0.042 A ATOM 41 CL LIG 1 -4.875 5.057 -5.617 0.00 0.00 -0.084 Cl ATOM 42 C LIG 1 -3.810 4.332 -3.249 0.00 0.00 +0.037 A ATOM 43 N LIG 1 -2.057 1.380 -1.963 0.00 0.00 -0.244 NA ENDBRANCH 33 34 ENDBRANCH 26 33 ENDBRANCH 3 26 TORSDOF 12