REMARK Name = BDB043112 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.931 -1.001 0.790 0.00 0.00 +0.201 C ATOM 2 C LIG 1 -2.353 -1.577 0.515 0.00 0.00 +0.165 C ATOM 3 N LIG 1 -3.286 -1.344 1.637 0.00 0.00 -0.293 N ATOM 4 C LIG 1 -4.537 -0.745 1.549 0.00 0.00 +0.249 C ATOM 5 O LIG 1 -5.243 -0.482 2.517 0.00 0.00 -0.270 OA ATOM 6 C LIG 1 -2.795 -1.668 2.969 0.00 0.00 +0.108 C ATOM 7 C LIG 1 -1.448 -2.374 2.937 0.00 0.00 +0.023 C ATOM 8 C LIG 1 -0.412 -1.555 2.160 0.00 0.00 +0.061 C ENDROOT BRANCH 1 13 ATOM 9 N LIG 1 3.953 0.163 -0.981 0.00 0.00 -0.324 N ATOM 10 C LIG 1 3.736 -1.287 -1.163 0.00 0.00 +0.124 C ATOM 11 C LIG 1 2.245 -1.586 -1.393 0.00 0.00 +0.127 C ATOM 12 N LIG 1 1.369 -1.069 -0.331 0.00 0.00 -0.295 N ATOM 13 C LIG 1 0.050 -1.500 -0.317 0.00 0.00 +0.261 C ATOM 14 O LIG 1 -0.347 -2.300 -1.172 0.00 0.00 -0.271 OA ATOM 15 C LIG 1 2.003 -0.113 0.592 0.00 0.00 +0.127 C ATOM 16 C LIG 1 2.958 0.857 -0.132 0.00 0.00 +0.124 C BRANCH 9 18 ATOM 17 C LIG 1 5.902 0.249 0.595 0.00 0.00 +0.141 A ATOM 18 C LIG 1 5.299 0.461 -0.669 0.00 0.00 +0.072 A ATOM 19 C LIG 1 6.078 0.998 -1.708 0.00 0.00 +0.027 A ATOM 20 C LIG 1 7.414 1.340 -1.507 0.00 0.00 +0.002 A ATOM 21 C LIG 1 7.997 1.140 -0.260 0.00 0.00 +0.004 A ATOM 22 C LIG 1 7.247 0.594 0.784 0.00 0.00 +0.047 A BRANCH 17 24 ATOM 23 C LIG 1 5.690 -0.529 2.845 0.00 0.00 +0.277 C ATOM 24 O LIG 1 5.106 -0.293 1.573 0.00 0.00 -0.493 OA ENDBRANCH 17 24 ENDBRANCH 9 18 ENDBRANCH 1 13 BRANCH 4 25 ATOM 25 C LIG 1 -5.069 -0.403 0.228 0.00 0.00 +0.067 A ATOM 26 C LIG 1 -5.696 -1.341 -0.597 0.00 0.00 +0.070 A ATOM 27 C LIG 1 -6.171 -0.905 -1.842 0.00 0.00 +0.033 A ATOM 28 C LIG 1 -6.021 0.429 -2.189 0.00 0.00 +0.111 A ATOM 29 N LIG 1 -5.444 1.349 -1.390 0.00 0.00 -0.262 NA ATOM 30 C LIG 1 -4.991 0.917 -0.189 0.00 0.00 +0.124 A BRANCH 26 31 ATOM 31 C LIG 1 -5.857 -2.769 -0.167 0.00 0.00 +0.418 C ATOM 32 F LIG 1 -6.624 -3.496 -1.028 0.00 0.00 -0.166 F ATOM 33 F LIG 1 -6.442 -2.913 1.048 0.00 0.00 -0.166 F ATOM 34 F LIG 1 -4.672 -3.431 -0.102 0.00 0.00 -0.166 F ENDBRANCH 26 31 ENDBRANCH 4 25 BRANCH 1 35 ATOM 35 O LIG 1 -1.022 0.421 0.963 0.00 0.00 -0.475 OA BRANCH 35 36 ATOM 36 C LIG 1 -1.322 1.290 -0.042 0.00 0.00 +0.122 A ATOM 37 C LIG 1 -1.487 1.001 -1.393 0.00 0.00 +0.046 A ATOM 38 C LIG 1 -1.821 2.018 -2.297 0.00 0.00 +0.016 A ATOM 39 C LIG 1 -1.984 3.342 -1.868 0.00 0.00 +0.055 A ATOM 40 C LIG 1 -1.810 3.628 -0.509 0.00 0.00 +0.016 A ATOM 41 C LIG 1 -1.475 2.611 0.389 0.00 0.00 +0.046 A BRANCH 39 42 ATOM 42 C LIG 1 -2.359 4.437 -2.833 0.00 0.00 +0.417 C ATOM 43 F LIG 1 -2.144 4.109 -4.138 0.00 0.00 -0.166 F ATOM 44 F LIG 1 -1.653 5.584 -2.622 0.00 0.00 -0.166 F ATOM 45 F LIG 1 -3.671 4.787 -2.745 0.00 0.00 -0.166 F ENDBRANCH 39 42 ENDBRANCH 35 36 ENDBRANCH 1 35 TORSDOF 8