REMARK Name = BDB037573 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.616 -1.867 -0.582 0.00 0.00 -0.255 N ATOM 2 C LIG 1 -1.305 -0.695 -0.223 0.00 0.00 +0.130 A ATOM 3 C LIG 1 -0.673 0.508 0.052 0.00 0.00 +0.030 A ATOM 4 C LIG 1 -1.689 1.441 0.397 0.00 0.00 +0.153 A ATOM 5 N LIG 1 -2.889 0.858 0.244 0.00 0.00 -0.164 NA ATOM 6 C LIG 1 0.819 0.642 -0.013 0.00 0.00 +0.057 C ATOM 7 C LIG 1 1.373 -0.717 0.476 0.00 0.00 +0.167 C ATOM 8 N LIG 1 -2.646 -0.444 -0.045 0.00 0.00 -0.246 N ATOM 9 C LIG 1 0.785 -1.869 -0.378 0.00 0.00 +0.242 C ATOM 10 O LIG 1 1.529 -2.759 -0.807 0.00 0.00 -0.273 OA ENDROOT BRANCH 8 11 ATOM 11 C LIG 1 -3.807 -1.321 0.080 0.00 0.00 +0.114 C ATOM 12 C LIG 1 -4.443 -1.676 -1.266 0.00 0.00 +0.055 C ATOM 13 C LIG 1 -5.591 -2.653 -1.076 0.00 0.00 +0.162 C ATOM 14 O LIG 1 -5.166 -3.770 -0.299 0.00 0.00 -0.380 OA ATOM 15 C LIG 1 -4.836 -3.400 1.038 0.00 0.00 +0.162 C ATOM 16 C LIG 1 -3.614 -2.495 1.048 0.00 0.00 +0.055 C ENDBRANCH 8 11 BRANCH 4 17 ATOM 17 C LIG 1 -1.514 2.859 0.808 0.00 0.00 +0.268 C ATOM 18 N LIG 1 -2.581 3.582 1.373 0.00 0.00 -0.284 N ATOM 19 C LIG 1 -2.386 5.017 1.550 0.00 0.00 +0.133 C ATOM 20 O LIG 1 -0.425 3.411 0.645 0.00 0.00 -0.268 OA BRANCH 18 21 ATOM 21 C LIG 1 -3.791 2.971 1.969 0.00 0.00 +0.176 C ATOM 22 C LIG 1 -4.991 3.125 1.030 0.00 0.00 +0.044 C BRANCH 21 23 ATOM 23 C LIG 1 -4.132 3.531 3.303 0.00 0.00 +0.085 C ATOM 24 N LIG 1 -4.409 3.974 4.341 0.00 0.00 -0.195 NA ENDBRANCH 21 23 ENDBRANCH 18 21 ENDBRANCH 4 17 BRANCH 6 25 ATOM 25 C LIG 1 1.261 0.935 -1.461 0.00 0.00 -0.001 C ATOM 26 C LIG 1 0.912 2.321 -2.083 0.00 0.00 +0.004 C ATOM 27 C LIG 1 2.239 2.224 -2.859 0.00 0.00 +0.001 C ATOM 28 C LIG 1 2.748 1.330 -1.711 0.00 0.00 +0.004 C ENDBRANCH 6 25 BRANCH 7 29 ATOM 29 N LIG 1 2.830 -0.814 0.474 0.00 0.00 -0.299 N ATOM 30 H LIG 1 3.213 -1.597 -0.047 0.00 0.00 +0.150 HD ATOM 31 C LIG 1 3.586 -0.199 1.445 0.00 0.00 +0.245 C ATOM 32 O LIG 1 3.097 0.509 2.318 0.00 0.00 -0.270 OA BRANCH 31 33 ATOM 33 C LIG 1 5.052 -0.463 1.418 0.00 0.00 +0.037 A ATOM 34 C LIG 1 5.724 -0.828 0.242 0.00 0.00 +0.025 A ATOM 35 C LIG 1 7.110 -1.063 0.257 0.00 0.00 +0.056 A ATOM 36 C LIG 1 7.815 -0.912 1.462 0.00 0.00 +0.012 A ATOM 37 C LIG 1 7.152 -0.530 2.628 0.00 0.00 +0.001 A ATOM 38 C LIG 1 5.776 -0.304 2.606 0.00 0.00 +0.013 A BRANCH 35 39 ATOM 39 C LIG 1 7.849 -1.446 -1.004 0.00 0.00 +0.417 C ATOM 40 F LIG 1 8.662 -0.450 -1.450 0.00 0.00 -0.166 F ATOM 41 F LIG 1 8.647 -2.535 -0.831 0.00 0.00 -0.166 F ATOM 42 F LIG 1 7.023 -1.750 -2.043 0.00 0.00 -0.166 F ENDBRANCH 35 39 ENDBRANCH 31 33 ENDBRANCH 7 29 BRANCH 1 44 ATOM 43 C LIG 1 -1.033 -2.591 -2.907 0.00 0.00 +0.025 C ATOM 44 C LIG 1 -1.129 -2.941 -1.428 0.00 0.00 +0.112 C ENDBRANCH 1 44 TORSDOF 9