REMARK Name = BDB030519 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.862 -0.366 -1.798 0.00 0.00 +0.163 A ATOM 2 C LIG 1 -0.576 -0.846 -1.555 0.00 0.00 +0.203 A ATOM 3 F LIG 1 -0.297 -2.159 -1.486 0.00 0.00 -0.198 F ATOM 4 C LIG 1 0.457 0.070 -1.361 0.00 0.00 +0.159 A ATOM 5 N LIG 1 0.241 1.395 -1.413 0.00 0.00 -0.218 NA ATOM 6 C LIG 1 -1.018 1.776 -1.649 0.00 0.00 +0.225 A ATOM 7 N LIG 1 -2.071 0.969 -1.845 0.00 0.00 -0.218 NA ENDROOT BRANCH 4 8 ATOM 8 N LIG 1 1.771 -0.421 -1.181 0.00 0.00 -0.326 N ATOM 9 H LIG 1 1.731 -1.208 -0.538 0.00 0.00 +0.148 HD BRANCH 8 10 ATOM 10 C LIG 1 2.769 0.583 -0.821 0.00 0.00 +0.109 C BRANCH 10 11 ATOM 11 C LIG 1 4.183 -0.034 -0.863 0.00 0.00 +0.037 C ATOM 12 C LIG 1 5.247 1.071 -0.760 0.00 0.00 +0.133 C ATOM 13 C LIG 1 5.401 1.608 0.683 0.00 0.00 +0.116 C ATOM 14 N LIG 1 5.532 0.597 1.758 0.00 0.00 -0.292 NA ATOM 15 C LIG 1 4.515 -0.454 1.632 0.00 0.00 +0.085 C ATOM 16 C LIG 1 4.425 -1.081 0.239 0.00 0.00 +0.023 C BRANCH 12 17 ATOM 17 O LIG 1 6.504 0.571 -1.226 0.00 0.00 -0.390 OA ATOM 18 H LIG 1 6.401 0.329 -2.162 0.00 0.00 +0.210 HD ENDBRANCH 12 17 BRANCH 14 19 ATOM 19 C LIG 1 6.900 0.014 1.821 0.00 0.00 +0.180 C BRANCH 19 20 ATOM 20 C LIG 1 7.897 1.015 2.413 0.00 0.00 +0.225 C ATOM 21 O LIG 1 9.075 1.090 2.083 0.00 0.00 -0.275 OA ATOM 22 N LIG 1 7.393 1.793 3.422 0.00 0.00 -0.328 N ATOM 23 H LIG 1 7.974 2.553 3.744 0.00 0.00 +0.145 HD ATOM 24 H LIG 1 6.385 1.898 3.447 0.00 0.00 +0.145 HD ENDBRANCH 19 20 ENDBRANCH 14 19 ENDBRANCH 10 11 ENDBRANCH 8 10 ENDBRANCH 4 8 BRANCH 1 25 ATOM 25 N LIG 1 -2.975 -1.232 -1.980 0.00 0.00 -0.305 N BRANCH 25 26 ATOM 26 C LIG 1 -2.779 -2.635 -2.394 0.00 0.00 +0.075 C ATOM 27 C LIG 1 -2.600 -3.716 -1.358 0.00 0.00 +0.024 C ATOM 28 C LIG 1 -3.837 -3.694 -2.199 0.00 0.00 +0.024 C ENDBRANCH 25 26 BRANCH 25 29 ATOM 29 C LIG 1 -4.209 -0.571 -2.426 0.00 0.00 +0.143 C BRANCH 29 33 ATOM 30 C LIG 1 -6.460 1.086 0.817 0.00 0.00 +0.109 A ATOM 31 N LIG 1 -5.936 -0.164 0.938 0.00 0.00 -0.254 NA ATOM 32 C LIG 1 -5.213 -0.646 -0.101 0.00 0.00 +0.116 A ATOM 33 C LIG 1 -4.977 0.047 -1.283 0.00 0.00 -0.012 A ATOM 34 C LIG 1 -5.534 1.323 -1.391 0.00 0.00 +0.008 A ATOM 35 C LIG 1 -6.275 1.850 -0.336 0.00 0.00 +0.029 A BRANCH 30 37 ATOM 36 C LIG 1 -7.442 0.754 3.151 0.00 0.00 +0.092 C ATOM 37 C LIG 1 -7.281 1.680 1.955 0.00 0.00 +0.287 C ATOM 38 F LIG 1 -6.731 2.848 2.417 0.00 0.00 -0.199 F ATOM 39 F LIG 1 -8.540 2.028 1.539 0.00 0.00 -0.199 F ENDBRANCH 30 37 ENDBRANCH 29 33 ENDBRANCH 25 29 ENDBRANCH 1 25 TORSDOF 11