REMARK Name = BDB008727 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.454 -0.582 -2.309 0.00 0.00 +0.162 A ATOM 2 N LIG 1 -0.758 -1.040 -1.194 0.00 0.00 -0.314 N ATOM 3 C LIG 1 0.443 -1.567 -1.628 0.00 0.00 +0.129 A ATOM 4 C LIG 1 0.355 -1.515 -3.006 0.00 0.00 +0.184 A ATOM 5 N LIG 1 1.286 -1.990 -3.845 0.00 0.00 -0.200 NA ATOM 6 C LIG 1 2.324 -2.539 -3.200 0.00 0.00 +0.242 A ATOM 7 N LIG 1 2.505 -2.616 -1.862 0.00 0.00 -0.205 NA ATOM 8 C LIG 1 1.577 -2.106 -1.027 0.00 0.00 +0.149 A ATOM 9 N LIG 1 -0.796 -0.911 -3.411 0.00 0.00 -0.206 NA ENDROOT BRANCH 1 12 ATOM 10 C LIG 1 -4.282 1.390 -1.086 0.00 0.00 +0.045 A ATOM 11 N LIG 1 -3.144 0.652 -1.121 0.00 0.00 -0.248 NA ATOM 12 C LIG 1 -2.722 0.166 -2.311 0.00 0.00 +0.107 A ATOM 13 C LIG 1 -3.409 0.400 -3.495 0.00 0.00 +0.031 A ATOM 14 C LIG 1 -4.576 1.156 -3.452 0.00 0.00 +0.004 A ATOM 15 C LIG 1 -5.016 1.666 -2.236 0.00 0.00 +0.023 A BRANCH 10 17 ATOM 16 C LIG 1 -4.392 3.419 0.382 0.00 0.00 +0.014 C ATOM 17 C LIG 1 -4.682 1.922 0.275 0.00 0.00 +0.032 C ATOM 18 C LIG 1 -6.137 1.613 0.628 0.00 0.00 +0.014 C ENDBRANCH 10 17 ENDBRANCH 1 12 BRANCH 6 19 ATOM 19 C LIG 1 3.433 -3.120 -4.038 0.00 0.00 +0.375 C ATOM 20 O LIG 1 4.473 -3.614 -3.632 0.00 0.00 -0.242 OA BRANCH 19 21 ATOM 21 O LIG 1 3.195 -3.058 -5.368 0.00 0.00 -0.475 OA ATOM 22 H LIG 1 3.988 -3.466 -5.772 0.00 0.00 +0.296 HD ENDBRANCH 19 21 ENDBRANCH 6 19 BRANCH 8 23 ATOM 23 N LIG 1 1.774 -2.128 0.350 0.00 0.00 -0.324 N ATOM 24 H LIG 1 1.343 -1.330 0.801 0.00 0.00 +0.148 HD BRANCH 23 25 ATOM 25 C LIG 1 3.144 -2.353 0.833 0.00 0.00 +0.072 C ATOM 26 C LIG 1 3.038 -2.860 2.273 0.00 0.00 +0.028 C BRANCH 25 27 ATOM 27 C LIG 1 3.973 -1.066 0.715 0.00 0.00 +0.009 C ATOM 28 C LIG 1 3.591 0.194 1.545 0.00 0.00 +0.005 C ATOM 29 C LIG 1 5.093 0.549 1.552 0.00 0.00 +0.001 C ATOM 30 C LIG 1 5.378 -0.958 1.376 0.00 0.00 +0.005 C ENDBRANCH 25 27 ENDBRANCH 23 25 ENDBRANCH 8 23 BRANCH 2 31 ATOM 31 C LIG 1 -1.271 -1.143 0.169 0.00 0.00 +0.159 C BRANCH 31 32 ATOM 32 C LIG 1 -0.761 -0.073 1.112 0.00 0.00 -0.028 A ATOM 33 C LIG 1 -0.602 -0.392 2.471 0.00 0.00 +0.006 A ATOM 34 C LIG 1 -0.138 0.560 3.382 0.00 0.00 +0.013 A ATOM 35 C LIG 1 0.159 1.862 2.961 0.00 0.00 +0.055 A ATOM 36 C LIG 1 -0.016 2.188 1.610 0.00 0.00 +0.013 A ATOM 37 C LIG 1 -0.478 1.235 0.699 0.00 0.00 +0.006 A BRANCH 35 38 ATOM 38 C LIG 1 0.691 2.891 3.930 0.00 0.00 +0.417 C ATOM 39 F LIG 1 0.213 4.144 3.692 0.00 0.00 -0.166 F ATOM 40 F LIG 1 0.383 2.617 5.228 0.00 0.00 -0.166 F ATOM 41 F LIG 1 2.049 2.992 3.880 0.00 0.00 -0.166 F ENDBRANCH 35 38 ENDBRANCH 31 32 ENDBRANCH 2 31 TORSDOF 10