REMARK Name = BDB053835 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.794 0.174 -0.084 0.00 0.00 -0.294 N ATOM 2 C LIG 1 -1.804 0.541 0.836 0.00 0.00 +0.223 C ATOM 3 O LIG 1 -1.695 1.548 1.538 0.00 0.00 -0.275 OA ENDROOT BRANCH 2 4 ATOM 4 C LIG 1 -3.012 -0.400 0.950 0.00 0.00 +0.125 C ATOM 5 C LIG 1 -4.349 0.259 1.390 0.00 0.00 +0.104 C ATOM 6 C LIG 1 -5.351 -0.832 1.875 0.00 0.00 +0.055 C ATOM 7 C LIG 1 -4.967 -2.236 1.414 0.00 0.00 +0.084 C ATOM 8 N LIG 1 -3.647 -2.630 1.900 0.00 0.00 -0.315 NA ATOM 9 H LIG 1 -3.293 -3.418 1.359 0.00 0.00 +0.122 HD ATOM 10 C LIG 1 -2.663 -1.535 1.916 0.00 0.00 +0.096 C BRANCH 5 11 ATOM 11 C LIG 1 -4.889 1.119 0.233 0.00 0.00 -0.012 A ATOM 12 C LIG 1 -4.512 2.474 0.125 0.00 0.00 +0.047 A ATOM 13 C LIG 1 -4.963 3.259 -0.934 0.00 0.00 +0.159 A ATOM 14 F LIG 1 -4.590 4.544 -1.008 0.00 0.00 -0.202 F ATOM 15 C LIG 1 -5.786 2.715 -1.908 0.00 0.00 +0.158 A ATOM 16 F LIG 1 -6.218 3.468 -2.929 0.00 0.00 -0.202 F ATOM 17 C LIG 1 -6.162 1.380 -1.839 0.00 0.00 +0.041 A ATOM 18 C LIG 1 -5.711 0.585 -0.779 0.00 0.00 +0.009 A ENDBRANCH 5 11 BRANCH 5 19 ATOM 19 O LIG 1 -4.186 1.089 2.548 0.00 0.00 -0.383 OA ATOM 20 H LIG 1 -4.967 1.660 2.629 0.00 0.00 +0.211 HD ENDBRANCH 5 19 ENDBRANCH 2 4 BRANCH 1 21 ATOM 21 C LIG 1 -1.112 -0.594 -1.276 0.00 0.00 +0.077 C ATOM 22 C LIG 1 -0.133 -1.452 -2.037 0.00 0.00 +0.024 C ATOM 23 C LIG 1 -1.220 -2.100 -1.245 0.00 0.00 +0.024 C ENDBRANCH 1 21 BRANCH 1 24 ATOM 24 C LIG 1 0.359 1.083 -0.160 0.00 0.00 +0.145 C BRANCH 24 32 ATOM 25 N LIG 1 3.749 -0.332 -0.519 0.00 0.00 -0.342 N ATOM 26 C LIG 1 3.414 -0.926 0.681 0.00 0.00 +0.052 A ATOM 27 C LIG 1 2.122 -0.490 1.006 0.00 0.00 +0.040 A ATOM 28 C LIG 1 1.559 -0.938 2.220 0.00 0.00 +0.133 A ATOM 29 C LIG 1 2.263 -1.800 3.060 0.00 0.00 +0.039 A ATOM 30 C LIG 1 3.537 -2.228 2.710 0.00 0.00 +0.005 A ATOM 31 F LIG 1 0.334 -0.548 2.594 0.00 0.00 -0.205 F ATOM 32 C LIG 1 1.668 0.361 -0.056 0.00 0.00 -0.002 A ATOM 33 C LIG 1 4.133 -1.800 1.519 0.00 0.00 +0.026 A ATOM 34 C LIG 1 2.704 0.435 -0.970 0.00 0.00 +0.092 A BRANCH 25 35 ATOM 35 C LIG 1 5.004 -0.505 -1.246 0.00 0.00 +0.162 C BRANCH 35 38 ATOM 36 C LIG 1 5.836 1.330 -3.808 0.00 0.00 +0.069 C ATOM 37 C LIG 1 6.176 1.537 -2.381 0.00 0.00 +0.086 A ATOM 38 C LIG 1 5.809 0.743 -1.257 0.00 0.00 +0.037 A ATOM 39 C LIG 1 6.391 1.405 -0.194 0.00 0.00 +0.139 A ATOM 40 C LIG 1 6.431 1.182 1.264 0.00 0.00 +0.089 C ATOM 41 O LIG 1 7.050 2.502 -0.648 0.00 0.00 -0.359 OA ATOM 42 N LIG 1 6.922 2.586 -2.019 0.00 0.00 -0.083 NA ENDBRANCH 35 38 ENDBRANCH 25 35 ENDBRANCH 24 32 ENDBRANCH 1 24 TORSDOF 8