REMARK Name = BDB010831 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.237 -0.680 0.703 0.00 0.00 +0.149 A ATOM 2 C LIG 1 -1.048 -1.404 0.566 0.00 0.00 +0.128 A ATOM 3 C LIG 1 -0.728 -2.360 1.514 0.00 0.00 +0.184 A ATOM 4 N LIG 1 0.449 -2.972 1.235 0.00 0.00 -0.209 NA ATOM 5 C LIG 1 0.876 -2.465 0.088 0.00 0.00 +0.149 A ATOM 6 N LIG 1 -1.476 -2.661 2.585 0.00 0.00 -0.203 NA ATOM 7 C LIG 1 -2.602 -1.940 2.628 0.00 0.00 +0.203 A ATOM 8 N LIG 1 -0.005 -1.474 -0.347 0.00 0.00 -0.321 N ATOM 9 N LIG 1 -3.007 -0.994 1.765 0.00 0.00 -0.208 NA ENDROOT BRANCH 7 10 ATOM 10 C LIG 1 -3.489 -2.226 3.777 0.00 0.00 +0.220 A ATOM 11 N LIG 1 -3.135 -3.174 4.660 0.00 0.00 -0.269 N ATOM 12 H LIG 1 -2.304 -3.744 4.640 0.00 0.00 +0.174 HD ATOM 13 C LIG 1 -4.101 -3.225 5.586 0.00 0.00 +0.440 A ATOM 14 O LIG 1 -4.130 -3.969 6.553 0.00 0.00 -0.221 OA ATOM 15 O LIG 1 -5.059 -2.296 5.265 0.00 0.00 -0.295 OA ATOM 16 N LIG 1 -4.616 -1.656 4.062 0.00 0.00 -0.051 NA ENDBRANCH 7 10 BRANCH 1 17 ATOM 17 N LIG 1 -2.650 0.313 -0.183 0.00 0.00 -0.324 N ATOM 18 H LIG 1 -1.876 0.916 -0.428 0.00 0.00 +0.148 HD BRANCH 17 20 ATOM 19 C LIG 1 -5.102 0.285 -0.284 0.00 0.00 +0.028 C ATOM 20 C LIG 1 -3.864 1.069 0.160 0.00 0.00 +0.072 C BRANCH 20 21 ATOM 21 C LIG 1 -3.843 2.412 -0.583 0.00 0.00 +0.009 C ATOM 22 C LIG 1 -4.901 3.471 -0.160 0.00 0.00 +0.005 C ATOM 23 C LIG 1 -3.818 4.543 -0.394 0.00 0.00 +0.001 C ATOM 24 C LIG 1 -2.773 3.443 -0.121 0.00 0.00 +0.005 C ENDBRANCH 20 21 ENDBRANCH 17 20 ENDBRANCH 1 17 BRANCH 5 25 ATOM 25 C LIG 1 2.172 -2.933 -0.582 0.00 0.00 +0.146 C ATOM 26 C LIG 1 2.331 -4.450 -0.363 0.00 0.00 +0.055 C BRANCH 25 27 ATOM 27 C LIG 1 3.439 -2.217 -0.086 0.00 0.00 -0.006 A ATOM 28 C LIG 1 3.450 -1.425 1.075 0.00 0.00 +0.045 A ATOM 29 C LIG 1 4.620 -0.794 1.493 0.00 0.00 +0.124 A ATOM 30 F LIG 1 4.597 -0.031 2.594 0.00 0.00 -0.205 F ATOM 31 C LIG 1 5.807 -0.938 0.789 0.00 0.00 +0.038 A ATOM 32 C LIG 1 5.830 -1.737 -0.349 0.00 0.00 +0.003 A ATOM 33 C LIG 1 4.661 -2.374 -0.777 0.00 0.00 +0.007 A ENDBRANCH 25 27 BRANCH 25 34 ATOM 34 O LIG 1 2.013 -2.762 -1.995 0.00 0.00 -0.376 OA ATOM 35 H LIG 1 2.724 -2.184 -2.314 0.00 0.00 +0.211 HD ENDBRANCH 25 34 ENDBRANCH 5 25 BRANCH 8 36 ATOM 36 C LIG 1 0.084 -0.709 -1.580 0.00 0.00 +0.127 C BRANCH 36 37 ATOM 37 C LIG 1 1.189 0.366 -1.615 0.00 0.00 +0.009 C ATOM 38 C LIG 1 1.100 1.375 -0.455 0.00 0.00 +0.005 C ATOM 39 C LIG 1 1.575 2.784 -0.819 0.00 0.00 +0.003 C ATOM 40 C LIG 1 2.729 2.805 -1.825 0.00 0.00 -0.014 C ATOM 41 C LIG 1 4.026 2.280 -1.202 0.00 0.00 +0.007 C ATOM 42 C LIG 1 2.372 2.040 -3.112 0.00 0.00 +0.003 C ATOM 43 C LIG 1 1.183 1.086 -2.968 0.00 0.00 +0.005 C ENDBRANCH 36 37 ENDBRANCH 8 36 TORSDOF 9