REMARK Name = BDB008706 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.960 -1.017 -0.032 0.00 0.00 +0.162 A ATOM 2 N LIG 1 0.669 -0.732 0.399 0.00 0.00 -0.314 N ATOM 3 C LIG 1 -0.162 -1.742 -0.044 0.00 0.00 +0.129 A ATOM 4 C LIG 1 0.696 -2.647 -0.639 0.00 0.00 +0.184 A ATOM 5 N LIG 1 0.318 -3.825 -1.154 0.00 0.00 -0.200 NA ATOM 6 C LIG 1 -0.996 -4.045 -1.016 0.00 0.00 +0.242 A ATOM 7 N LIG 1 -1.910 -3.216 -0.461 0.00 0.00 -0.205 NA ATOM 8 C LIG 1 -1.524 -2.020 0.022 0.00 0.00 +0.149 A ATOM 9 N LIG 1 1.979 -2.196 -0.636 0.00 0.00 -0.206 NA ENDROOT BRANCH 1 12 ATOM 10 C LIG 1 5.551 0.118 0.121 0.00 0.00 -0.041 A ATOM 11 C LIG 1 4.430 -0.709 -0.020 0.00 0.00 +0.035 A ATOM 12 C LIG 1 3.154 -0.174 0.144 0.00 0.00 +0.107 A ATOM 13 N LIG 1 2.941 1.132 0.424 0.00 0.00 -0.252 NA ATOM 14 C LIG 1 4.032 1.918 0.554 0.00 0.00 +0.112 A ATOM 15 C LIG 1 5.334 1.466 0.417 0.00 0.00 +0.023 A BRANCH 10 17 ATOM 16 C LIG 1 7.771 -0.327 1.227 0.00 0.00 +0.012 C ATOM 17 C LIG 1 6.944 -0.456 -0.054 0.00 0.00 +0.013 C ATOM 18 C LIG 1 7.670 0.187 -1.239 0.00 0.00 +0.012 C ENDBRANCH 10 17 ENDBRANCH 1 12 BRANCH 6 19 ATOM 19 C LIG 1 -1.541 -5.347 -1.542 0.00 0.00 +0.375 C ATOM 20 O LIG 1 -2.706 -5.711 -1.528 0.00 0.00 -0.242 OA BRANCH 19 21 ATOM 21 O LIG 1 -0.593 -6.154 -2.074 0.00 0.00 -0.475 OA ATOM 22 H LIG 1 -1.089 -6.944 -2.368 0.00 0.00 +0.296 HD ENDBRANCH 19 21 ENDBRANCH 6 19 BRANCH 8 23 ATOM 23 N LIG 1 -2.456 -1.134 0.551 0.00 0.00 -0.324 N ATOM 24 H LIG 1 -2.247 -0.173 0.307 0.00 0.00 +0.148 HD BRANCH 23 25 ATOM 25 C LIG 1 -3.881 -1.463 0.406 0.00 0.00 +0.072 C ATOM 26 C LIG 1 -4.355 -1.134 -1.011 0.00 0.00 +0.028 C BRANCH 25 27 ATOM 27 C LIG 1 -4.662 -0.694 1.491 0.00 0.00 +0.009 C ATOM 28 C LIG 1 -4.862 0.841 1.379 0.00 0.00 +0.005 C ATOM 29 C LIG 1 -6.319 0.589 0.955 0.00 0.00 +0.001 C ATOM 30 C LIG 1 -6.206 -0.830 1.538 0.00 0.00 +0.005 C ENDBRANCH 25 27 ENDBRANCH 23 25 ENDBRANCH 8 23 BRANCH 2 31 ATOM 31 C LIG 1 0.279 0.327 1.325 0.00 0.00 +0.159 C BRANCH 31 32 ATOM 32 C LIG 1 -0.385 1.521 0.673 0.00 0.00 -0.025 A ATOM 33 C LIG 1 -1.287 2.284 1.433 0.00 0.00 +0.044 A ATOM 34 C LIG 1 -1.907 3.405 0.884 0.00 0.00 +0.135 A ATOM 35 F LIG 1 -2.772 4.094 1.640 0.00 0.00 -0.205 F ATOM 36 C LIG 1 -1.649 3.808 -0.421 0.00 0.00 +0.090 A ATOM 37 C LIG 1 -0.736 3.066 -1.181 0.00 0.00 +0.015 A ATOM 38 C LIG 1 -0.106 1.940 -0.636 0.00 0.00 +0.006 A BRANCH 36 39 ATOM 39 C LIG 1 -2.345 5.019 -0.966 0.00 0.00 +0.420 C ATOM 40 F LIG 1 -2.000 5.296 -2.256 0.00 0.00 -0.166 F ATOM 41 F LIG 1 -2.069 6.151 -0.263 0.00 0.00 -0.166 F ATOM 42 F LIG 1 -3.701 4.892 -0.971 0.00 0.00 -0.166 F ENDBRANCH 36 39 ENDBRANCH 31 32 ENDBRANCH 2 31 TORSDOF 10