REMARK Name = BDB026159 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.429 -0.879 -0.023 0.00 0.00 +0.054 A ATOM 2 C LIG 1 0.104 0.351 -0.485 0.00 0.00 +0.056 A ATOM 3 C LIG 1 1.437 0.407 -0.927 0.00 0.00 +0.036 A ATOM 4 C LIG 1 2.255 -0.732 -0.922 0.00 0.00 +0.016 A ATOM 5 C LIG 1 1.718 -1.935 -0.461 0.00 0.00 +0.133 A ATOM 6 F LIG 1 2.472 -3.044 -0.417 0.00 0.00 -0.205 F ATOM 7 C LIG 1 0.402 -2.010 -0.020 0.00 0.00 +0.064 A ENDROOT BRANCH 1 15 ATOM 8 C LIG 1 -3.984 -3.231 -0.215 0.00 0.00 +0.026 C ATOM 9 C LIG 1 -4.099 -1.713 -0.015 0.00 0.00 +0.071 C ATOM 10 N LIG 1 -4.456 -1.256 1.349 0.00 0.00 -0.297 NA ATOM 11 C LIG 1 -5.697 -1.815 1.864 0.00 0.00 +0.105 C ATOM 12 C LIG 1 -3.343 -1.236 2.328 0.00 0.00 +0.071 C ATOM 13 C LIG 1 -2.961 -2.587 2.951 0.00 0.00 +0.026 C ATOM 14 C LIG 1 -2.074 -0.534 1.758 0.00 0.00 +0.123 C ATOM 15 N LIG 1 -1.734 -1.079 0.434 0.00 0.00 -0.325 N ATOM 16 C LIG 1 -2.821 -1.006 -0.556 0.00 0.00 +0.123 C ENDBRANCH 1 15 BRANCH 4 17 ATOM 17 C LIG 1 3.656 -0.641 -1.375 0.00 0.00 -0.026 C ATOM 18 C LIG 1 4.555 0.305 -0.608 0.00 0.00 +0.144 C ATOM 19 N LIG 1 5.977 -0.003 -0.865 0.00 0.00 -0.177 NA ATOM 20 C LIG 1 6.306 -0.199 -2.291 0.00 0.00 +0.113 C ATOM 21 C LIG 1 5.495 -1.338 -2.909 0.00 0.00 +0.044 C ATOM 22 C LIG 1 4.080 -1.390 -2.411 0.00 0.00 -0.020 C BRANCH 19 23 ATOM 23 S LIG 1 6.865 -0.774 0.328 0.00 0.00 +0.029 S ATOM 24 O LIG 1 8.229 -0.911 -0.139 0.00 0.00 -0.158 OA ATOM 25 O LIG 1 6.577 -0.119 1.587 0.00 0.00 -0.158 OA ATOM 26 C LIG 1 6.152 -2.406 0.405 0.00 0.00 +0.215 C ENDBRANCH 19 23 ENDBRANCH 4 17 BRANCH 2 27 ATOM 27 N LIG 1 -0.728 1.493 -0.470 0.00 0.00 -0.280 N ATOM 28 H LIG 1 -1.645 1.328 -0.080 0.00 0.00 +0.155 HD ATOM 29 C LIG 1 -0.442 2.762 -0.916 0.00 0.00 +0.250 C ATOM 30 O LIG 1 0.576 3.163 -1.462 0.00 0.00 -0.270 OA BRANCH 29 31 ATOM 31 C LIG 1 -1.581 3.699 -0.707 0.00 0.00 +0.065 A ATOM 32 C LIG 1 -1.897 4.303 0.582 0.00 0.00 +0.073 A ATOM 33 C LIG 1 -2.949 5.142 0.673 0.00 0.00 +0.083 A ATOM 34 C LIG 1 -3.777 5.451 -0.520 0.00 0.00 +0.249 A ATOM 35 O LIG 1 -4.741 6.200 -0.446 0.00 0.00 -0.268 OA ATOM 36 N LIG 1 -3.388 4.843 -1.688 0.00 0.00 -0.328 N ATOM 37 H LIG 1 -3.942 5.071 -2.507 0.00 0.00 +0.168 HD ATOM 38 C LIG 1 -2.316 3.993 -1.792 0.00 0.00 +0.099 A BRANCH 32 39 ATOM 39 C LIG 1 -1.024 3.988 1.756 0.00 0.00 +0.418 C ATOM 40 F LIG 1 -1.365 4.704 2.859 0.00 0.00 -0.166 F ATOM 41 F LIG 1 0.284 4.241 1.517 0.00 0.00 -0.166 F ATOM 42 F LIG 1 -1.126 2.680 2.106 0.00 0.00 -0.166 F ENDBRANCH 32 39 ENDBRANCH 29 31 ENDBRANCH 2 27 TORSDOF 6