REMARK Name = BDB042415 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.477 0.977 -0.266 0.00 0.00 +0.054 A ATOM 2 C LIG 1 -3.284 -0.360 -0.690 0.00 0.00 +0.090 A ATOM 3 C LIG 1 -1.983 -0.836 -0.924 0.00 0.00 +0.154 A ATOM 4 F LIG 1 -1.818 -2.083 -1.400 0.00 0.00 -0.203 F ATOM 5 C LIG 1 -0.852 -0.027 -0.722 0.00 0.00 +0.019 A ATOM 6 C LIG 1 -1.065 1.292 -0.284 0.00 0.00 +0.013 A ATOM 7 C LIG 1 -2.355 1.788 -0.062 0.00 0.00 +0.026 A ENDROOT BRANCH 1 12 ATOM 8 C LIG 1 -7.703 4.032 1.235 0.00 0.00 +0.105 C ATOM 9 N LIG 1 -6.378 3.483 1.514 0.00 0.00 -0.302 NA ATOM 10 C LIG 1 -6.459 2.020 1.734 0.00 0.00 +0.103 C ATOM 11 C LIG 1 -5.137 1.284 1.428 0.00 0.00 +0.120 C ATOM 12 N LIG 1 -4.802 1.416 -0.016 0.00 0.00 -0.326 N ATOM 13 C LIG 1 -5.171 2.725 -0.609 0.00 0.00 +0.120 C ATOM 14 C LIG 1 -5.404 3.821 0.455 0.00 0.00 +0.103 C ENDBRANCH 1 12 BRANCH 5 15 ATOM 15 C LIG 1 0.515 -0.531 -0.955 0.00 0.00 -0.015 A ATOM 16 C LIG 1 0.942 -1.749 -0.401 0.00 0.00 +0.009 A ATOM 17 C LIG 1 2.241 -2.225 -0.611 0.00 0.00 +0.013 A ATOM 18 C LIG 1 3.148 -1.485 -1.376 0.00 0.00 +0.037 A ATOM 19 C LIG 1 2.735 -0.279 -1.951 0.00 0.00 +0.013 A ATOM 20 C LIG 1 1.433 0.191 -1.737 0.00 0.00 +0.009 A BRANCH 18 21 ATOM 21 C LIG 1 4.523 -2.027 -1.571 0.00 0.00 +0.244 C ATOM 22 N LIG 1 5.508 -1.104 -1.859 0.00 0.00 -0.310 N ATOM 23 H LIG 1 5.335 -0.144 -1.587 0.00 0.00 +0.149 HD ATOM 24 O LIG 1 4.741 -3.226 -1.439 0.00 0.00 -0.270 OA BRANCH 22 25 ATOM 25 C LIG 1 6.909 -1.492 -1.836 0.00 0.00 +0.120 C BRANCH 25 26 ATOM 26 C LIG 1 7.485 -1.434 -0.407 0.00 0.00 +0.103 C BRANCH 26 27 ATOM 27 N LIG 1 7.317 -0.102 0.214 0.00 0.00 -0.297 NA ATOM 28 C LIG 1 7.425 -0.208 1.686 0.00 0.00 +0.112 C ATOM 29 C LIG 1 7.729 1.153 2.330 0.00 0.00 +0.175 C ATOM 30 O LIG 1 8.999 1.687 1.931 0.00 0.00 -0.377 OA ATOM 31 C LIG 1 9.434 1.210 0.652 0.00 0.00 +0.175 C ATOM 32 C LIG 1 8.270 0.904 -0.306 0.00 0.00 +0.112 C ENDBRANCH 26 27 ENDBRANCH 25 26 ENDBRANCH 22 25 ENDBRANCH 18 21 ENDBRANCH 5 15 BRANCH 2 33 ATOM 33 N LIG 1 -4.441 -1.163 -0.905 0.00 0.00 -0.294 N ATOM 34 H LIG 1 -5.253 -0.567 -0.716 0.00 0.00 +0.154 HD BRANCH 33 35 ATOM 35 C LIG 1 -4.673 -2.425 -0.287 0.00 0.00 +0.149 A ATOM 36 C LIG 1 -5.850 -3.095 -0.635 0.00 0.00 +0.103 A ATOM 37 C LIG 1 -6.061 -4.258 0.092 0.00 0.00 +0.155 A ATOM 38 CL LIG 1 -7.501 -5.187 -0.114 0.00 0.00 -0.060 Cl ATOM 39 N LIG 1 -5.208 -4.797 0.981 0.00 0.00 -0.222 NA ATOM 40 C LIG 1 -4.093 -4.093 1.174 0.00 0.00 +0.225 A ATOM 41 N LIG 1 -3.786 -2.925 0.598 0.00 0.00 -0.219 NA BRANCH 36 42 ATOM 42 N LIG 1 -6.821 -2.496 -1.476 0.00 0.00 -0.353 N ATOM 43 H LIG 1 -7.455 -3.184 -1.881 0.00 0.00 +0.143 HD ATOM 44 H LIG 1 -6.373 -1.920 -2.190 0.00 0.00 +0.143 HD ENDBRANCH 36 42 ENDBRANCH 33 35 ENDBRANCH 2 33 TORSDOF 9