REMARK Name = BDB037664 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.004 1.766 -2.431 0.00 0.00 -0.255 N ATOM 2 C LIG 1 -0.664 1.189 -1.340 0.00 0.00 +0.130 A ATOM 3 C LIG 1 -0.498 -0.131 -0.943 0.00 0.00 +0.030 A ATOM 4 C LIG 1 -1.028 -0.189 0.373 0.00 0.00 +0.153 A ATOM 5 N LIG 1 -1.709 0.937 0.646 0.00 0.00 -0.164 NA ATOM 6 C LIG 1 0.263 -1.072 -1.838 0.00 0.00 +0.057 C ATOM 7 C LIG 1 1.501 -0.294 -2.328 0.00 0.00 +0.167 C ATOM 8 N LIG 1 -1.555 1.726 -0.440 0.00 0.00 -0.246 N ATOM 9 C LIG 1 1.044 1.012 -3.035 0.00 0.00 +0.242 C ATOM 10 O LIG 1 1.636 1.409 -4.044 0.00 0.00 -0.273 OA ENDROOT BRANCH 4 11 ATOM 11 C LIG 1 -0.788 -1.182 1.432 0.00 0.00 +0.268 C ATOM 12 N LIG 1 -1.881 -1.761 2.059 0.00 0.00 -0.280 N ATOM 13 C LIG 1 -1.688 -2.694 3.171 0.00 0.00 +0.179 C ATOM 14 C LIG 1 -3.116 -3.054 3.607 0.00 0.00 +0.039 C ATOM 15 C LIG 1 -3.946 -1.860 3.160 0.00 0.00 +0.022 C ATOM 16 C LIG 1 -3.288 -1.461 1.849 0.00 0.00 +0.109 C ATOM 17 O LIG 1 0.362 -1.467 1.764 0.00 0.00 -0.268 OA BRANCH 13 18 ATOM 18 C LIG 1 -0.947 -3.922 2.813 0.00 0.00 +0.085 C ATOM 19 N LIG 1 -0.405 -4.914 2.546 0.00 0.00 -0.195 NA ENDBRANCH 13 18 ENDBRANCH 4 11 BRANCH 8 20 ATOM 20 C LIG 1 -2.269 2.996 -0.428 0.00 0.00 +0.114 C ATOM 21 C LIG 1 -1.568 4.032 0.464 0.00 0.00 +0.055 C ATOM 22 C LIG 1 -2.542 5.092 0.963 0.00 0.00 +0.162 C ATOM 23 O LIG 1 -3.560 5.301 -0.010 0.00 0.00 -0.380 OA ATOM 24 C LIG 1 -4.454 4.191 -0.112 0.00 0.00 +0.162 C ATOM 25 C LIG 1 -3.740 2.846 -0.012 0.00 0.00 +0.055 C ENDBRANCH 8 20 BRANCH 6 26 ATOM 26 C LIG 1 0.565 -2.485 -1.307 0.00 0.00 -0.001 C ATOM 27 C LIG 1 1.469 -3.321 -2.223 0.00 0.00 +0.004 C ATOM 28 C LIG 1 1.279 -4.738 -1.707 0.00 0.00 +0.000 C ATOM 29 C LIG 1 -0.193 -4.819 -1.326 0.00 0.00 +0.000 C ATOM 30 C LIG 1 -0.686 -3.376 -1.215 0.00 0.00 +0.004 C ENDBRANCH 6 26 BRANCH 7 31 ATOM 31 N LIG 1 2.415 0.012 -1.225 0.00 0.00 -0.299 N ATOM 32 H LIG 1 2.053 0.576 -0.467 0.00 0.00 +0.150 HD ATOM 33 C LIG 1 3.764 -0.236 -1.289 0.00 0.00 +0.245 C ATOM 34 O LIG 1 4.328 -0.713 -2.264 0.00 0.00 -0.270 OA BRANCH 33 35 ATOM 35 C LIG 1 4.542 0.122 -0.071 0.00 0.00 +0.037 A ATOM 36 C LIG 1 3.981 0.039 1.212 0.00 0.00 +0.025 A ATOM 37 C LIG 1 4.739 0.386 2.344 0.00 0.00 +0.056 A ATOM 38 C LIG 1 6.072 0.793 2.171 0.00 0.00 +0.012 A ATOM 39 C LIG 1 6.636 0.856 0.895 0.00 0.00 +0.001 A ATOM 40 C LIG 1 5.875 0.518 -0.223 0.00 0.00 +0.013 A BRANCH 37 41 ATOM 41 C LIG 1 4.130 0.287 3.722 0.00 0.00 +0.417 C ATOM 42 F LIG 1 4.060 -0.995 4.173 0.00 0.00 -0.166 F ATOM 43 F LIG 1 4.826 0.979 4.668 0.00 0.00 -0.166 F ATOM 44 F LIG 1 2.860 0.776 3.771 0.00 0.00 -0.166 F ENDBRANCH 37 41 ENDBRANCH 33 35 ENDBRANCH 7 31 BRANCH 1 46 ATOM 45 C LIG 1 -1.368 2.995 -4.074 0.00 0.00 +0.025 C ATOM 46 C LIG 1 -0.263 3.069 -3.031 0.00 0.00 +0.112 C ENDBRANCH 1 46 TORSDOF 8