REMARK Name = BDB037442 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.126 -2.807 0.452 0.00 0.00 -0.254 N ATOM 2 C LIG 1 -0.013 -1.956 0.570 0.00 0.00 +0.135 A ATOM 3 C LIG 1 -0.006 -0.628 0.192 0.00 0.00 +0.027 A ATOM 4 C LIG 1 1.352 -0.241 0.172 0.00 0.00 +0.086 A ATOM 5 N LIG 1 2.143 -1.256 0.560 0.00 0.00 -0.168 NA ATOM 6 C LIG 1 -1.226 0.097 -0.237 0.00 0.00 +0.083 C ATOM 7 C LIG 1 -2.202 -0.907 -0.873 0.00 0.00 +0.172 C ATOM 8 N LIG 1 1.279 -2.195 1.046 0.00 0.00 -0.218 N ATOM 9 C LIG 1 -2.291 -2.273 -0.138 0.00 0.00 +0.242 C ATOM 10 O LIG 1 -3.358 -2.901 -0.171 0.00 0.00 -0.273 OA ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 -1.714 0.855 0.993 0.00 0.00 -0.037 A ATOM 12 C LIG 1 -1.632 2.262 0.991 0.00 0.00 +0.007 A ATOM 13 C LIG 1 -2.073 3.010 2.084 0.00 0.00 +0.038 A ATOM 14 C LIG 1 -2.603 2.359 3.189 0.00 0.00 +0.123 A ATOM 15 F LIG 1 -3.028 3.075 4.237 0.00 0.00 -0.205 F ATOM 16 C LIG 1 -2.700 0.975 3.220 0.00 0.00 +0.038 A ATOM 17 C LIG 1 -2.261 0.224 2.127 0.00 0.00 +0.007 A ENDBRANCH 6 11 BRANCH 8 18 ATOM 18 C LIG 1 1.766 -3.115 2.010 0.00 0.00 +0.067 A ATOM 19 C LIG 1 0.957 -3.531 3.072 0.00 0.00 +0.028 A ATOM 20 C LIG 1 1.462 -4.414 4.029 0.00 0.00 +0.002 A ATOM 21 C LIG 1 2.778 -4.863 3.942 0.00 0.00 +0.000 A ATOM 22 C LIG 1 3.600 -4.418 2.907 0.00 0.00 +0.002 A ATOM 23 C LIG 1 3.102 -3.534 1.948 0.00 0.00 +0.028 A ENDBRANCH 8 18 BRANCH 7 24 ATOM 24 N LIG 1 -3.557 -0.388 -1.076 0.00 0.00 -0.299 N ATOM 25 H LIG 1 -4.307 -0.896 -0.620 0.00 0.00 +0.150 HD ATOM 26 C LIG 1 -3.812 0.690 -1.888 0.00 0.00 +0.245 C ATOM 27 O LIG 1 -2.925 1.327 -2.443 0.00 0.00 -0.270 OA BRANCH 26 28 ATOM 28 C LIG 1 -5.236 1.091 -2.047 0.00 0.00 +0.037 A ATOM 29 C LIG 1 -5.515 2.438 -2.318 0.00 0.00 +0.025 A ATOM 30 C LIG 1 -6.839 2.878 -2.475 0.00 0.00 +0.056 A ATOM 31 C LIG 1 -7.880 1.943 -2.377 0.00 0.00 +0.012 A ATOM 32 C LIG 1 -7.604 0.598 -2.123 0.00 0.00 +0.001 A ATOM 33 C LIG 1 -6.286 0.170 -1.961 0.00 0.00 +0.013 A BRANCH 30 34 ATOM 34 C LIG 1 -7.123 4.329 -2.779 0.00 0.00 +0.417 C ATOM 35 F LIG 1 -8.411 4.690 -2.519 0.00 0.00 -0.166 F ATOM 36 F LIG 1 -6.906 4.635 -4.087 0.00 0.00 -0.166 F ATOM 37 F LIG 1 -6.346 5.182 -2.057 0.00 0.00 -0.166 F ENDBRANCH 30 34 ENDBRANCH 26 28 ENDBRANCH 7 24 BRANCH 1 39 ATOM 38 C LIG 1 -2.032 -4.713 1.814 0.00 0.00 +0.025 C ATOM 39 C LIG 1 -1.119 -4.255 0.681 0.00 0.00 +0.112 C ENDBRANCH 1 39 BRANCH 4 40 ATOM 40 C LIG 1 1.924 1.073 -0.265 0.00 0.00 +0.162 C BRANCH 40 41 ATOM 41 N LIG 1 3.365 1.017 -0.216 0.00 0.00 -0.306 N ATOM 42 H LIG 1 3.764 0.163 0.161 0.00 0.00 +0.149 HD ATOM 43 C LIG 1 4.134 2.048 -0.665 0.00 0.00 +0.238 C ATOM 44 O LIG 1 3.690 3.091 -1.123 0.00 0.00 -0.271 OA BRANCH 43 45 ATOM 45 C LIG 1 5.581 1.788 -0.512 0.00 0.00 +0.077 C ATOM 46 C LIG 1 6.500 2.152 -1.426 0.00 0.00 +0.038 C ATOM 47 C LIG 1 6.229 2.768 -2.767 0.00 0.00 +0.051 C BRANCH 46 48 ATOM 48 C LIG 1 7.913 1.872 -1.046 0.00 0.00 +0.335 C ATOM 49 O LIG 1 8.253 1.340 0.001 0.00 0.00 -0.245 OA BRANCH 48 50 ATOM 50 O LIG 1 8.757 2.302 -2.018 0.00 0.00 -0.465 OA ATOM 51 C LIG 1 10.139 2.090 -1.728 0.00 0.00 +0.280 C ENDBRANCH 48 50 ENDBRANCH 46 48 ENDBRANCH 43 45 ENDBRANCH 40 41 ENDBRANCH 4 40 TORSDOF 11