REMARK Name = BDB011085 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.065 1.620 0.947 0.00 0.00 +0.120 A ATOM 2 N LIG 1 0.225 0.551 0.075 0.00 0.00 -0.324 N ATOM 3 C LIG 1 1.492 0.040 0.270 0.00 0.00 +0.114 A ATOM 4 C LIG 1 1.964 0.732 1.376 0.00 0.00 +0.182 A ATOM 5 N LIG 1 3.143 0.504 1.973 0.00 0.00 -0.202 NA ATOM 6 C LIG 1 3.842 -0.475 1.393 0.00 0.00 +0.220 A ATOM 7 N LIG 1 3.493 -1.186 0.299 0.00 0.00 -0.221 NA ATOM 8 C LIG 1 2.314 -0.922 -0.309 0.00 0.00 +0.102 A ATOM 9 N LIG 1 1.093 1.699 1.770 0.00 0.00 -0.212 NA ENDROOT BRANCH 6 10 ATOM 10 C LIG 1 5.144 -0.817 2.002 0.00 0.00 +0.287 A ATOM 11 O LIG 1 5.502 -0.087 3.091 0.00 0.00 -0.385 OA ATOM 12 C LIG 1 6.712 -0.595 3.444 0.00 0.00 +0.436 A ATOM 13 O LIG 1 7.399 -0.225 4.378 0.00 0.00 -0.221 OA ATOM 14 N LIG 1 6.989 -1.588 2.547 0.00 0.00 -0.208 N ATOM 15 H LIG 1 7.824 -2.158 2.542 0.00 0.00 +0.195 HD ATOM 16 N LIG 1 5.995 -1.730 1.632 0.00 0.00 -0.127 NA ENDBRANCH 6 10 BRANCH 8 17 ATOM 17 C LIG 1 2.056 -1.655 -1.536 0.00 0.00 +0.022 A ATOM 18 C LIG 1 1.933 -3.051 -1.544 0.00 0.00 +0.033 A ATOM 19 C LIG 1 1.688 -3.720 -2.739 0.00 0.00 +0.060 A ATOM 20 CL LIG 1 1.508 -5.426 -2.762 0.00 0.00 -0.082 Cl ATOM 21 C LIG 1 1.584 -2.977 -3.904 0.00 0.00 +0.130 A ATOM 22 N LIG 1 1.714 -1.630 -3.948 0.00 0.00 -0.261 NA ATOM 23 C LIG 1 1.968 -1.009 -2.771 0.00 0.00 +0.120 A ENDBRANCH 8 17 BRANCH 1 25 ATOM 24 C LIG 1 -1.397 3.115 2.346 0.00 0.00 +0.021 C ATOM 25 C LIG 1 -1.110 2.576 0.939 0.00 0.00 +0.085 C BRANCH 25 26 ATOM 26 C LIG 1 -0.899 3.711 -0.048 0.00 0.00 -0.002 A ATOM 27 C LIG 1 -1.786 3.890 -1.115 0.00 0.00 +0.127 A ATOM 28 F LIG 1 -2.819 3.049 -1.273 0.00 0.00 -0.205 F ATOM 29 C LIG 1 -1.619 4.920 -2.037 0.00 0.00 +0.038 A ATOM 30 C LIG 1 -0.545 5.797 -1.904 0.00 0.00 +0.003 A ATOM 31 C LIG 1 0.354 5.638 -0.851 0.00 0.00 +0.000 A ATOM 32 C LIG 1 0.180 4.602 0.071 0.00 0.00 +0.007 A ENDBRANCH 25 26 ENDBRANCH 1 25 BRANCH 2 33 ATOM 33 C LIG 1 -0.802 0.058 -0.830 0.00 0.00 +0.127 C BRANCH 33 34 ATOM 34 C LIG 1 -1.911 -0.757 -0.134 0.00 0.00 +0.009 C ATOM 35 C LIG 1 -1.381 -2.063 0.487 0.00 0.00 +0.005 C ATOM 36 C LIG 1 -2.391 -3.214 0.476 0.00 0.00 +0.003 C ATOM 37 C LIG 1 -3.842 -2.760 0.648 0.00 0.00 -0.014 C ATOM 38 C LIG 1 -4.104 -2.244 2.066 0.00 0.00 +0.007 C ATOM 39 C LIG 1 -4.241 -1.720 -0.415 0.00 0.00 +0.003 C ATOM 40 C LIG 1 -3.055 -1.044 -1.111 0.00 0.00 +0.005 C ENDBRANCH 33 34 ENDBRANCH 2 33 TORSDOF 6