REMARK Name = BDB042022 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.209 2.457 -2.411 0.00 0.00 +0.247 C ATOM 2 N LIG 1 -1.014 1.893 -2.075 0.00 0.00 -0.283 N ATOM 3 C LIG 1 -1.311 0.428 -2.008 0.00 0.00 +0.194 C ATOM 4 C LIG 1 -2.699 0.162 -1.362 0.00 0.00 +0.116 C ATOM 5 N LIG 1 -2.940 1.070 -0.218 0.00 0.00 -0.288 NA ATOM 6 C LIG 1 -3.013 2.472 -0.722 0.00 0.00 +0.104 C ATOM 7 C LIG 1 -2.187 2.757 -2.000 0.00 0.00 +0.124 C ATOM 8 O LIG 1 0.341 3.614 -2.800 0.00 0.00 -0.270 OA ENDROOT BRANCH 1 15 ATOM 9 N LIG 1 4.839 -0.708 -0.182 0.00 0.00 -0.282 N ATOM 10 C LIG 1 4.964 -0.510 -1.552 0.00 0.00 +0.251 C ATOM 11 O LIG 1 5.840 -0.922 -2.286 0.00 0.00 -0.270 OA ATOM 12 C LIG 1 3.802 0.275 -1.974 0.00 0.00 +0.077 A ATOM 13 C LIG 1 2.966 0.438 -0.868 0.00 0.00 -0.014 A ATOM 14 C LIG 1 1.776 1.137 -0.986 0.00 0.00 +0.019 A ATOM 15 C LIG 1 1.442 1.659 -2.247 0.00 0.00 +0.040 A ATOM 16 C LIG 1 2.308 1.519 -3.348 0.00 0.00 +0.052 A ATOM 17 C LIG 1 3.495 0.806 -3.208 0.00 0.00 +0.137 A ATOM 18 F LIG 1 4.310 0.662 -4.259 0.00 0.00 -0.205 F ATOM 19 C LIG 1 3.559 -0.236 0.323 0.00 0.00 +0.144 C BRANCH 9 26 ATOM 20 O LIG 1 8.186 -4.835 1.280 0.00 0.00 -0.275 OA ATOM 21 C LIG 1 7.476 -3.873 1.003 0.00 0.00 +0.219 C ATOM 22 N LIG 1 6.207 -4.051 0.510 0.00 0.00 -0.255 N ATOM 23 H LIG 1 5.921 -5.009 0.363 0.00 0.00 +0.158 HD ATOM 24 C LIG 1 5.237 -3.095 0.311 0.00 0.00 +0.240 C ATOM 25 O LIG 1 4.084 -3.426 0.036 0.00 0.00 -0.273 OA ATOM 26 C LIG 1 5.656 -1.643 0.587 0.00 0.00 +0.163 C ATOM 27 C LIG 1 7.160 -1.468 0.383 0.00 0.00 +0.041 C ATOM 28 C LIG 1 7.906 -2.449 1.273 0.00 0.00 +0.098 C ENDBRANCH 9 26 ENDBRANCH 1 15 BRANCH 3 29 ATOM 29 C LIG 1 -1.288 -0.291 -3.369 0.00 0.00 +0.409 C ATOM 30 F LIG 1 -2.226 0.203 -4.209 0.00 0.00 -0.169 F ATOM 31 F LIG 1 -1.534 -1.613 -3.219 0.00 0.00 -0.169 F ATOM 32 F LIG 1 -0.090 -0.178 -3.982 0.00 0.00 -0.169 F ENDBRANCH 3 29 BRANCH 5 33 ATOM 33 C LIG 1 -4.166 0.701 0.553 0.00 0.00 +0.117 C BRANCH 33 34 ATOM 34 C LIG 1 -4.115 -0.725 1.116 0.00 0.00 -0.026 A ATOM 35 C LIG 1 -5.229 -1.571 0.981 0.00 0.00 +0.005 A ATOM 36 C LIG 1 -5.204 -2.870 1.493 0.00 0.00 +0.000 A ATOM 37 C LIG 1 -4.070 -3.340 2.151 0.00 0.00 +0.000 A ATOM 38 C LIG 1 -2.960 -2.513 2.302 0.00 0.00 +0.000 A ATOM 39 C LIG 1 -2.982 -1.213 1.792 0.00 0.00 +0.005 A ENDBRANCH 33 34 BRANCH 33 40 ATOM 40 C LIG 1 -4.508 1.687 1.677 0.00 0.00 -0.026 A ATOM 41 C LIG 1 -3.539 2.135 2.592 0.00 0.00 +0.005 A ATOM 42 C LIG 1 -3.878 3.022 3.616 0.00 0.00 +0.000 A ATOM 43 C LIG 1 -5.191 3.470 3.745 0.00 0.00 +0.000 A ATOM 44 C LIG 1 -6.166 3.030 2.853 0.00 0.00 +0.000 A ATOM 45 C LIG 1 -5.829 2.143 1.828 0.00 0.00 +0.005 A ENDBRANCH 33 40 ENDBRANCH 5 33 TORSDOF 6