REMARK Name = BDB010097 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.284 -0.050 1.494 0.00 0.00 +0.149 A ATOM 2 C LIG 1 0.010 -0.607 1.431 0.00 0.00 +0.129 A ATOM 3 C LIG 1 -0.681 -0.872 2.602 0.00 0.00 +0.184 A ATOM 4 N LIG 1 -1.895 -1.437 2.355 0.00 0.00 -0.208 NA ATOM 5 C LIG 1 -1.998 -1.512 1.043 0.00 0.00 +0.144 A ATOM 6 N LIG 1 -0.217 -0.610 3.832 0.00 0.00 -0.200 NA ATOM 7 C LIG 1 0.991 -0.034 3.812 0.00 0.00 +0.242 A ATOM 8 N LIG 1 -0.877 -0.964 0.435 0.00 0.00 -0.315 N ATOM 9 N LIG 1 1.741 0.253 2.723 0.00 0.00 -0.205 NA ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -3.163 -2.042 0.340 0.00 0.00 +0.018 A ATOM 11 C LIG 1 -4.383 -1.357 0.409 0.00 0.00 +0.015 A ATOM 12 C LIG 1 -5.510 -1.827 -0.280 0.00 0.00 -0.050 A ATOM 13 C LIG 1 -6.817 -1.099 -0.177 0.00 0.00 +0.044 C ATOM 14 C LIG 1 -5.413 -3.017 -1.010 0.00 0.00 +0.003 A ATOM 15 C LIG 1 -4.207 -3.718 -1.063 0.00 0.00 +0.001 A ATOM 16 C LIG 1 -3.086 -3.234 -0.389 0.00 0.00 +0.011 A ENDBRANCH 5 10 BRANCH 1 17 ATOM 17 N LIG 1 2.064 0.193 0.372 0.00 0.00 -0.324 N ATOM 18 H LIG 1 2.063 -0.594 -0.266 0.00 0.00 +0.148 HD BRANCH 17 19 ATOM 19 C LIG 1 3.397 0.789 0.540 0.00 0.00 +0.072 C BRANCH 19 20 ATOM 20 C LIG 1 3.552 1.905 -0.522 0.00 0.00 +0.022 C BRANCH 20 22 ATOM 21 C LIG 1 4.876 1.204 -2.594 0.00 0.00 +0.004 C ATOM 22 C LIG 1 3.503 1.471 -1.994 0.00 0.00 -0.002 C ENDBRANCH 20 22 ENDBRANCH 19 20 BRANCH 19 23 ATOM 23 C LIG 1 4.496 -0.283 0.438 0.00 0.00 +0.022 C BRANCH 23 24 ATOM 24 C LIG 1 4.541 -1.222 1.647 0.00 0.00 -0.002 C ATOM 25 C LIG 1 5.707 -2.194 1.551 0.00 0.00 +0.004 C ENDBRANCH 23 24 ENDBRANCH 19 23 ENDBRANCH 17 19 ENDBRANCH 1 17 BRANCH 7 26 ATOM 26 C LIG 1 1.613 0.325 5.136 0.00 0.00 +0.375 C ATOM 27 O LIG 1 2.711 0.830 5.312 0.00 0.00 -0.242 OA BRANCH 26 28 ATOM 28 O LIG 1 0.828 0.035 6.199 0.00 0.00 -0.475 OA ATOM 29 H LIG 1 1.355 0.320 6.973 0.00 0.00 +0.296 HD ENDBRANCH 26 28 ENDBRANCH 7 26 BRANCH 8 30 ATOM 30 C LIG 1 -0.731 -0.737 -0.996 0.00 0.00 +0.159 C BRANCH 30 31 ATOM 31 C LIG 1 -1.412 0.533 -1.446 0.00 0.00 -0.028 A ATOM 32 C LIG 1 -2.613 0.478 -2.168 0.00 0.00 +0.006 A ATOM 33 C LIG 1 -3.252 1.650 -2.579 0.00 0.00 +0.013 A ATOM 34 C LIG 1 -2.706 2.905 -2.276 0.00 0.00 +0.055 A ATOM 35 C LIG 1 -1.497 2.961 -1.569 0.00 0.00 +0.013 A ATOM 36 C LIG 1 -0.859 1.788 -1.157 0.00 0.00 +0.006 A BRANCH 34 37 ATOM 37 C LIG 1 -3.387 4.169 -2.739 0.00 0.00 +0.417 C ATOM 38 F LIG 1 -3.128 5.243 -1.941 0.00 0.00 -0.166 F ATOM 39 F LIG 1 -4.744 4.059 -2.783 0.00 0.00 -0.166 F ATOM 40 F LIG 1 -3.001 4.533 -3.993 0.00 0.00 -0.166 F ENDBRANCH 34 37 ENDBRANCH 30 31 ENDBRANCH 8 30 TORSDOF 12