REMARK Name = BDB043114 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.183 0.472 -0.435 0.00 0.00 +0.201 C ATOM 2 C LIG 1 -2.372 1.348 0.064 0.00 0.00 +0.165 C ATOM 3 N LIG 1 -3.315 1.700 -1.018 0.00 0.00 -0.293 N ATOM 4 C LIG 1 -4.691 1.504 -0.988 0.00 0.00 +0.249 C ATOM 5 O LIG 1 -5.418 1.593 -1.972 0.00 0.00 -0.270 OA ATOM 6 C LIG 1 -2.728 2.051 -2.306 0.00 0.00 +0.111 C ATOM 7 C LIG 1 -1.250 2.416 -2.181 0.00 0.00 +0.008 C ATOM 8 C LIG 1 -0.671 2.829 -3.533 0.00 0.00 +0.009 C ATOM 9 C LIG 1 -0.444 1.251 -1.571 0.00 0.00 +0.064 C ENDROOT BRANCH 1 14 ATOM 10 N LIG 1 3.618 -1.643 0.078 0.00 0.00 -0.324 N ATOM 11 C LIG 1 2.412 -2.336 -0.397 0.00 0.00 +0.124 C ATOM 12 C LIG 1 1.257 -1.343 -0.626 0.00 0.00 +0.127 C ATOM 13 N LIG 1 0.963 -0.514 0.556 0.00 0.00 -0.295 N ATOM 14 C LIG 1 -0.168 0.271 0.738 0.00 0.00 +0.261 C ATOM 15 O LIG 1 -0.371 0.834 1.820 0.00 0.00 -0.271 OA ATOM 16 C LIG 1 1.937 -0.621 1.655 0.00 0.00 +0.127 C ATOM 17 C LIG 1 3.398 -0.653 1.162 0.00 0.00 +0.124 C BRANCH 10 19 ATOM 18 C LIG 1 5.994 -1.068 -0.307 0.00 0.00 +0.142 A ATOM 19 C LIG 1 4.687 -1.357 -0.790 0.00 0.00 +0.072 A ATOM 20 C LIG 1 4.511 -1.340 -2.187 0.00 0.00 +0.027 A ATOM 21 C LIG 1 5.561 -1.058 -3.067 0.00 0.00 +0.002 A ATOM 22 C LIG 1 6.830 -0.798 -2.572 0.00 0.00 +0.004 A ATOM 23 C LIG 1 7.049 -0.811 -1.197 0.00 0.00 +0.047 A BRANCH 18 24 ATOM 24 O LIG 1 6.197 -1.141 1.051 0.00 0.00 -0.488 OA BRANCH 24 25 ATOM 25 C LIG 1 7.148 -0.250 1.645 0.00 0.00 +0.257 C BRANCH 25 26 ATOM 26 C LIG 1 6.715 1.219 1.590 0.00 0.00 +0.200 C BRANCH 26 28 ATOM 27 C LIG 1 5.150 2.779 2.422 0.00 0.00 +0.194 C ATOM 28 O LIG 1 5.603 1.432 2.469 0.00 0.00 -0.380 OA ENDBRANCH 26 28 ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 18 24 ENDBRANCH 10 19 ENDBRANCH 1 14 BRANCH 4 29 ATOM 29 C LIG 1 -5.336 1.167 0.287 0.00 0.00 +0.067 A ATOM 30 C LIG 1 -5.514 2.089 1.321 0.00 0.00 +0.070 A ATOM 31 C LIG 1 -6.127 1.638 2.501 0.00 0.00 +0.033 A ATOM 32 C LIG 1 -6.557 0.322 2.577 0.00 0.00 +0.111 A ATOM 33 N LIG 1 -6.427 -0.566 1.569 0.00 0.00 -0.262 NA ATOM 34 C LIG 1 -5.832 -0.120 0.437 0.00 0.00 +0.124 A BRANCH 30 35 ATOM 35 C LIG 1 -5.064 3.515 1.195 0.00 0.00 +0.418 C ATOM 36 F LIG 1 -5.689 4.340 2.085 0.00 0.00 -0.166 F ATOM 37 F LIG 1 -3.735 3.663 1.442 0.00 0.00 -0.166 F ATOM 38 F LIG 1 -5.290 4.066 -0.025 0.00 0.00 -0.166 F ENDBRANCH 30 35 ENDBRANCH 4 29 BRANCH 1 39 ATOM 39 O LIG 1 -1.675 -0.725 -1.055 0.00 0.00 -0.475 OA BRANCH 39 40 ATOM 40 C LIG 1 -2.433 -1.643 -0.390 0.00 0.00 +0.122 A ATOM 41 C LIG 1 -2.537 -1.806 0.989 0.00 0.00 +0.046 A ATOM 42 C LIG 1 -3.369 -2.800 1.521 0.00 0.00 +0.016 A ATOM 43 C LIG 1 -4.105 -3.649 0.683 0.00 0.00 +0.055 A ATOM 44 C LIG 1 -3.972 -3.500 -0.703 0.00 0.00 +0.016 A ATOM 45 C LIG 1 -3.143 -2.506 -1.229 0.00 0.00 +0.046 A BRANCH 43 46 ATOM 46 C LIG 1 -4.990 -4.727 1.259 0.00 0.00 +0.417 C ATOM 47 F LIG 1 -6.115 -4.944 0.522 0.00 0.00 -0.166 F ATOM 48 F LIG 1 -5.416 -4.463 2.525 0.00 0.00 -0.166 F ATOM 49 F LIG 1 -4.353 -5.930 1.325 0.00 0.00 -0.166 F ENDBRANCH 43 46 ENDBRANCH 39 40 ENDBRANCH 1 39 TORSDOF 11