REMARK Name = BDB007970 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.509 2.077 -0.242 0.00 0.00 -0.288 N ATOM 2 C LIG 1 -0.223 1.509 -0.276 0.00 0.00 +0.230 C ATOM 3 O LIG 1 0.499 1.652 -1.267 0.00 0.00 -0.274 OA ENDROOT BRANCH 1 4 ATOM 4 C LIG 1 -1.956 2.705 -1.491 0.00 0.00 +0.150 C BRANCH 4 7 ATOM 5 C LIG 1 -3.874 6.032 -0.605 0.00 0.00 +0.089 A ATOM 6 S LIG 1 -2.365 5.256 -0.416 0.00 0.00 -0.081 S ATOM 7 C LIG 1 -2.891 3.859 -1.265 0.00 0.00 +0.008 A ATOM 8 C LIG 1 -4.189 4.008 -1.716 0.00 0.00 +0.014 A ATOM 9 C LIG 1 -4.760 5.255 -1.323 0.00 0.00 +0.027 A BRANCH 5 11 ATOM 10 N LIG 1 -4.411 8.380 0.347 0.00 0.00 -0.190 NA ATOM 11 C LIG 1 -4.159 7.330 -0.081 0.00 0.00 +0.106 C ENDBRANCH 5 11 ENDBRANCH 4 7 ENDBRANCH 1 4 BRANCH 2 12 ATOM 12 C LIG 1 0.254 0.750 0.987 0.00 0.00 +0.180 C BRANCH 12 13 ATOM 13 N LIG 1 1.572 0.097 0.797 0.00 0.00 -0.294 NA ATOM 14 C LIG 1 1.444 -1.085 -0.074 0.00 0.00 +0.085 C ATOM 15 C LIG 1 2.815 -1.699 -0.358 0.00 0.00 +0.027 C ATOM 16 C LIG 1 3.556 -2.017 0.940 0.00 0.00 +0.063 C ATOM 17 C LIG 1 3.558 -0.837 1.913 0.00 0.00 +0.027 C ATOM 18 C LIG 1 2.146 -0.279 2.096 0.00 0.00 +0.085 C BRANCH 16 19 ATOM 19 C LIG 1 4.920 -2.649 0.676 0.00 0.00 +0.166 C ATOM 20 O LIG 1 5.025 -3.877 0.619 0.00 0.00 -0.292 OA BRANCH 19 21 ATOM 21 C LIG 1 6.158 -1.838 0.479 0.00 0.00 +0.018 A ATOM 22 C LIG 1 7.377 -2.413 0.877 0.00 0.00 +0.014 A ATOM 23 C LIG 1 8.577 -1.719 0.712 0.00 0.00 +0.039 A ATOM 24 C LIG 1 8.560 -0.454 0.140 0.00 0.00 +0.123 A ATOM 25 F LIG 1 9.709 0.215 -0.020 0.00 0.00 -0.205 F ATOM 26 C LIG 1 7.366 0.126 -0.274 0.00 0.00 +0.039 A ATOM 27 C LIG 1 6.163 -0.568 -0.110 0.00 0.00 +0.014 A ENDBRANCH 19 21 ENDBRANCH 16 19 ENDBRANCH 12 13 ENDBRANCH 2 12 BRANCH 1 28 ATOM 28 C LIG 1 -2.510 1.690 0.762 0.00 0.00 +0.182 C BRANCH 28 29 ATOM 29 C LIG 1 -3.332 0.508 0.262 0.00 0.00 +0.127 A ATOM 30 N LIG 1 -4.572 0.802 -0.233 0.00 0.00 -0.309 N ATOM 31 H LIG 1 -4.941 1.742 -0.216 0.00 0.00 +0.170 HD ATOM 32 C LIG 1 -5.403 -0.154 -0.737 0.00 0.00 +0.257 A ATOM 33 O LIG 1 -6.522 0.114 -1.155 0.00 0.00 -0.267 OA ATOM 34 C LIG 1 -4.858 -1.520 -0.733 0.00 0.00 +0.064 A ATOM 35 C LIG 1 -5.692 -2.620 -1.303 0.00 0.00 +0.202 C ATOM 36 O LIG 1 -4.931 -3.820 -1.517 0.00 0.00 -0.375 OA ATOM 37 C LIG 1 -4.123 -4.148 -0.385 0.00 0.00 +0.166 C ATOM 38 C LIG 1 -3.042 -3.087 -0.188 0.00 0.00 +0.084 C ATOM 39 C LIG 1 -3.629 -1.698 -0.223 0.00 0.00 +0.056 A ATOM 40 N LIG 1 -2.845 -0.692 0.287 0.00 0.00 -0.237 NA ENDBRANCH 28 29 ENDBRANCH 1 28 TORSDOF 9