REMARK Name = BDB001586 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.123 -0.423 -1.687 0.00 0.00 +0.164 C ATOM 2 C LIG 1 3.218 -1.387 -1.203 0.00 0.00 +0.035 C ATOM 3 C LIG 1 3.342 -1.487 0.328 0.00 0.00 +0.009 C ATOM 4 C LIG 1 2.034 -1.593 1.109 0.00 0.00 +0.023 C ATOM 5 C LIG 1 0.966 -2.418 0.407 0.00 0.00 +0.077 C ATOM 6 C LIG 1 -0.134 -2.836 1.398 0.00 0.00 +0.025 C ATOM 7 C LIG 1 -1.380 -2.957 0.530 0.00 0.00 +0.034 C ATOM 8 C LIG 1 -1.207 -1.817 -0.465 0.00 0.00 +0.162 C ATOM 9 N LIG 1 0.237 -1.714 -0.649 0.00 0.00 -0.285 N ATOM 10 C LIG 1 0.708 -1.019 -1.739 0.00 0.00 +0.237 C ATOM 11 O LIG 1 -0.058 -0.706 -2.658 0.00 0.00 -0.274 OA ENDROOT BRANCH 1 13 ATOM 12 C LIG 1 2.692 1.960 -1.274 0.00 0.00 +0.230 C ATOM 13 N LIG 1 2.011 0.819 -0.926 0.00 0.00 -0.302 N ATOM 14 H LIG 1 1.211 0.906 -0.299 0.00 0.00 +0.150 HD ATOM 15 O LIG 1 3.542 1.985 -2.163 0.00 0.00 -0.274 OA BRANCH 12 16 ATOM 16 C LIG 1 2.317 3.207 -0.438 0.00 0.00 +0.137 C BRANCH 16 17 ATOM 17 N LIG 1 3.336 4.258 -0.639 0.00 0.00 -0.320 NA ATOM 18 H LIG 1 4.247 3.852 -0.411 0.00 0.00 +0.119 HD ATOM 19 H LIG 1 3.403 4.425 -1.647 0.00 0.00 +0.119 HD ENDBRANCH 16 17 BRANCH 16 21 ATOM 20 C LIG 1 0.440 4.867 0.038 0.00 0.00 +0.006 C ATOM 21 C LIG 1 0.920 3.710 -0.827 0.00 0.00 +0.024 C ENDBRANCH 16 21 ENDBRANCH 12 16 ENDBRANCH 1 13 BRANCH 8 22 ATOM 22 C LIG 1 -1.722 -0.469 0.102 0.00 0.00 +0.234 C ATOM 23 N LIG 1 -3.094 -0.372 0.151 0.00 0.00 -0.303 N ATOM 24 H LIG 1 -3.668 -1.074 -0.295 0.00 0.00 +0.150 HD ATOM 25 O LIG 1 -0.969 0.424 0.493 0.00 0.00 -0.274 OA BRANCH 23 26 ATOM 26 C LIG 1 -3.765 0.824 0.634 0.00 0.00 +0.134 C BRANCH 26 27 ATOM 27 C LIG 1 -4.065 0.761 2.130 0.00 0.00 -0.023 A ATOM 28 C LIG 1 -4.225 -0.452 2.822 0.00 0.00 +0.006 A ATOM 29 C LIG 1 -4.519 -0.462 4.188 0.00 0.00 +0.000 A ATOM 30 C LIG 1 -4.663 0.737 4.881 0.00 0.00 +0.000 A ATOM 31 C LIG 1 -4.516 1.949 4.211 0.00 0.00 +0.000 A ATOM 32 C LIG 1 -4.222 1.961 2.846 0.00 0.00 +0.006 A ENDBRANCH 26 27 BRANCH 26 33 ATOM 33 C LIG 1 -4.981 1.092 -0.246 0.00 0.00 -0.023 A ATOM 34 C LIG 1 -6.255 0.578 0.042 0.00 0.00 +0.006 A ATOM 35 C LIG 1 -7.333 0.820 -0.814 0.00 0.00 +0.000 A ATOM 36 C LIG 1 -7.149 1.566 -1.976 0.00 0.00 +0.000 A ATOM 37 C LIG 1 -5.889 2.069 -2.287 0.00 0.00 +0.000 A ATOM 38 C LIG 1 -4.812 1.831 -1.431 0.00 0.00 +0.006 A ENDBRANCH 26 33 ENDBRANCH 23 26 ENDBRANCH 8 22 BRANCH 2 39 ATOM 39 C LIG 1 4.580 -1.007 -1.824 0.00 0.00 +0.110 C BRANCH 39 40 ATOM 40 N LIG 1 5.540 -2.091 -1.747 0.00 0.00 -0.314 N ATOM 41 H LIG 1 5.573 -2.806 -2.471 0.00 0.00 +0.149 HD ATOM 42 C LIG 1 6.523 -2.184 -0.788 0.00 0.00 +0.227 C ATOM 43 O LIG 1 6.659 -1.396 0.141 0.00 0.00 -0.274 OA BRANCH 42 44 ATOM 44 C LIG 1 7.475 -3.367 -1.006 0.00 0.00 +0.174 C BRANCH 44 45 ATOM 45 N LIG 1 6.834 -4.427 -1.817 0.00 0.00 -0.322 NA ATOM 46 H LIG 1 6.089 -4.843 -1.254 0.00 0.00 +0.119 HD ATOM 47 H LIG 1 7.516 -5.173 -1.959 0.00 0.00 +0.119 HD ENDBRANCH 44 45 ENDBRANCH 42 44 ENDBRANCH 39 40 ENDBRANCH 2 39 TORSDOF 12