REMARK Name = BDB020409 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.849 -2.135 -0.236 0.00 0.00 +0.233 C ATOM 2 N LIG 1 0.484 -1.891 -0.159 0.00 0.00 -0.286 N ATOM 3 C LIG 1 -0.280 -0.954 -1.016 0.00 0.00 +0.179 C ATOM 4 C LIG 1 -1.736 -1.413 -1.269 0.00 0.00 +0.141 C ATOM 5 N LIG 1 -2.393 -1.836 -0.018 0.00 0.00 -0.282 N ATOM 6 C LIG 1 -1.656 -2.886 0.701 0.00 0.00 +0.128 C ATOM 7 C LIG 1 -0.231 -2.417 1.015 0.00 0.00 +0.127 C ATOM 8 O LIG 1 2.377 -2.972 0.506 0.00 0.00 -0.274 OA ENDROOT BRANCH 5 9 ATOM 9 C LIG 1 -3.745 -1.712 0.175 0.00 0.00 +0.282 C ATOM 10 O LIG 1 -4.387 -0.975 -0.764 0.00 0.00 -0.455 OA ATOM 11 C LIG 1 -5.713 -0.797 -0.269 0.00 0.00 +0.231 C ATOM 12 C LIG 1 -5.819 -1.806 0.870 0.00 0.00 +0.152 C ATOM 13 C LIG 1 -6.451 -1.213 2.121 0.00 0.00 +0.037 C ATOM 14 N LIG 1 -4.428 -2.195 1.160 0.00 0.00 -0.230 NA BRANCH 11 15 ATOM 15 C LIG 1 -6.718 -1.010 -1.379 0.00 0.00 -0.005 A ATOM 16 C LIG 1 -6.646 -2.135 -2.217 0.00 0.00 +0.007 A ATOM 17 C LIG 1 -7.585 -2.330 -3.230 0.00 0.00 +0.000 A ATOM 18 C LIG 1 -8.611 -1.404 -3.415 0.00 0.00 +0.000 A ATOM 19 C LIG 1 -8.693 -0.281 -2.595 0.00 0.00 +0.000 A ATOM 20 C LIG 1 -7.753 -0.084 -1.581 0.00 0.00 +0.007 A ENDBRANCH 11 15 ENDBRANCH 5 9 BRANCH 3 21 ATOM 21 C LIG 1 -0.227 0.482 -0.451 0.00 0.00 +0.235 C ATOM 22 N LIG 1 -1.181 0.791 0.486 0.00 0.00 -0.310 N ATOM 23 H LIG 1 -1.797 0.052 0.816 0.00 0.00 +0.149 HD ATOM 24 O LIG 1 0.666 1.264 -0.773 0.00 0.00 -0.274 OA BRANCH 22 25 ATOM 25 C LIG 1 -1.206 2.047 1.196 0.00 0.00 +0.139 C BRANCH 25 26 ATOM 26 C LIG 1 -2.610 2.351 1.643 0.00 0.00 -0.029 A ATOM 27 C LIG 1 -3.582 2.733 0.704 0.00 0.00 +0.025 A ATOM 28 C LIG 1 -4.898 3.002 1.099 0.00 0.00 +0.046 A ATOM 29 CL LIG 1 -6.009 3.467 -0.142 0.00 0.00 -0.083 Cl ATOM 30 C LIG 1 -5.280 2.877 2.444 0.00 0.00 -0.015 A ATOM 31 C LIG 1 -4.303 2.476 3.375 0.00 0.00 +0.006 A ATOM 32 C LIG 1 -2.986 2.223 2.985 0.00 0.00 +0.005 A BRANCH 30 33 ATOM 33 C LIG 1 -6.683 3.129 2.940 0.00 0.00 +0.114 C BRANCH 33 34 ATOM 34 N LIG 1 -6.722 4.227 3.901 0.00 0.00 -0.326 NA ATOM 35 H LIG 1 -6.332 5.061 3.459 0.00 0.00 +0.119 HD ATOM 36 H LIG 1 -7.693 4.448 4.116 0.00 0.00 +0.119 HD ENDBRANCH 33 34 ENDBRANCH 30 33 ENDBRANCH 25 26 ENDBRANCH 22 25 ENDBRANCH 3 21 BRANCH 1 37 ATOM 37 C LIG 1 2.729 -1.380 -1.270 0.00 0.00 +0.141 C BRANCH 37 38 ATOM 38 N LIG 1 3.575 -2.351 -2.011 0.00 0.00 -0.303 NA ATOM 39 H LIG 1 3.979 -2.971 -1.299 0.00 0.00 +0.123 HD BRANCH 38 41 ATOM 40 C LIG 1 3.662 -4.421 -3.288 0.00 0.00 +0.023 C ATOM 41 C LIG 1 2.829 -3.174 -2.972 0.00 0.00 +0.048 C ATOM 42 C LIG 1 2.558 -2.398 -4.261 0.00 0.00 +0.023 C ENDBRANCH 38 41 ENDBRANCH 37 38 BRANCH 37 43 ATOM 43 C LIG 1 3.607 -0.324 -0.559 0.00 0.00 +0.028 C BRANCH 43 44 ATOM 44 C LIG 1 4.738 -0.872 0.325 0.00 0.00 +0.003 C BRANCH 44 45 ATOM 45 C LIG 1 5.531 0.221 1.052 0.00 0.00 +0.015 C BRANCH 45 46 ATOM 46 C LIG 1 6.352 1.106 0.100 0.00 0.00 +0.084 C BRANCH 46 47 ATOM 47 N LIG 1 7.225 2.034 0.837 0.00 0.00 -0.302 NA ATOM 48 C LIG 1 8.400 1.372 1.428 0.00 0.00 +0.084 C ATOM 49 C LIG 1 9.728 1.740 0.764 0.00 0.00 +0.015 C ATOM 50 C LIG 1 9.966 3.246 0.802 0.00 0.00 +0.002 C ATOM 51 C LIG 1 8.673 4.041 0.631 0.00 0.00 +0.015 C ATOM 52 C LIG 1 7.563 3.198 0.005 0.00 0.00 +0.084 C ENDBRANCH 46 47 ENDBRANCH 45 46 ENDBRANCH 44 45 ENDBRANCH 43 44 ENDBRANCH 37 43 ENDBRANCH 1 37 TORSDOF 15