REMARK Name = BDB030729 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.379 -0.761 0.108 0.00 0.00 +0.104 A ATOM 2 C LIG 1 0.809 -1.973 -0.285 0.00 0.00 +0.151 A ATOM 3 F LIG 1 1.551 -3.059 -0.536 0.00 0.00 -0.203 F ATOM 4 C LIG 1 -0.571 -2.104 -0.439 0.00 0.00 +0.065 A ATOM 5 C LIG 1 -1.419 -1.018 -0.199 0.00 0.00 +0.054 A ATOM 6 C LIG 1 -0.849 0.214 0.202 0.00 0.00 +0.057 A ATOM 7 C LIG 1 0.536 0.339 0.353 0.00 0.00 +0.056 A ENDROOT BRANCH 5 8 ATOM 8 N LIG 1 -2.828 -1.100 -0.344 0.00 0.00 -0.325 N ATOM 9 C LIG 1 -3.241 -1.086 -1.775 0.00 0.00 +0.123 C ATOM 10 C LIG 1 -4.673 -1.681 -1.966 0.00 0.00 +0.071 C ATOM 11 C LIG 1 -5.256 -1.258 -3.318 0.00 0.00 +0.026 C ATOM 12 N LIG 1 -5.595 -1.438 -0.821 0.00 0.00 -0.297 NA ATOM 13 C LIG 1 -5.907 -0.019 -0.648 0.00 0.00 +0.105 C ATOM 14 C LIG 1 -5.013 -2.077 0.405 0.00 0.00 +0.071 C ATOM 15 C LIG 1 -5.508 -1.501 1.740 0.00 0.00 +0.026 C ATOM 16 C LIG 1 -3.450 -2.204 0.419 0.00 0.00 +0.123 C ENDBRANCH 5 8 BRANCH 1 20 ATOM 17 C LIG 1 4.963 -0.858 0.374 0.00 0.00 +0.167 A ATOM 18 N LIG 1 4.642 0.430 0.699 0.00 0.00 -0.124 NA ATOM 19 N LIG 1 3.327 0.568 0.640 0.00 0.00 -0.060 NA ATOM 20 N LIG 1 2.780 -0.615 0.263 0.00 0.00 -0.216 N ATOM 21 C LIG 1 3.789 -1.529 0.086 0.00 0.00 +0.149 A BRANCH 17 23 ATOM 22 N LIG 1 7.429 -0.733 0.763 0.00 0.00 -0.297 N ATOM 23 C LIG 1 6.307 -1.440 0.296 0.00 0.00 +0.268 C ATOM 24 O LIG 1 6.440 -2.568 -0.188 0.00 0.00 -0.268 OA BRANCH 22 26 ATOM 25 C LIG 1 7.485 1.732 0.398 0.00 0.00 +0.024 C ATOM 26 C LIG 1 7.403 0.589 1.397 0.00 0.00 +0.105 C ENDBRANCH 22 26 BRANCH 22 27 ATOM 27 C LIG 1 8.743 -1.336 0.532 0.00 0.00 +0.105 C ATOM 28 C LIG 1 9.248 -1.130 -0.888 0.00 0.00 +0.024 C ENDBRANCH 22 27 ENDBRANCH 17 23 ENDBRANCH 1 20 BRANCH 6 29 ATOM 29 N LIG 1 -1.768 1.259 0.435 0.00 0.00 -0.280 N ATOM 30 H LIG 1 -2.726 0.967 0.246 0.00 0.00 +0.155 HD ATOM 31 C LIG 1 -1.522 2.522 0.916 0.00 0.00 +0.251 C ATOM 32 O LIG 1 -0.447 2.980 1.281 0.00 0.00 -0.270 OA BRANCH 31 33 ATOM 33 C LIG 1 -2.712 3.376 1.077 0.00 0.00 +0.073 A ATOM 34 C LIG 1 -3.659 3.628 0.084 0.00 0.00 +0.057 A ATOM 35 CL LIG 1 -3.522 3.001 -1.519 0.00 0.00 -0.083 Cl ATOM 36 C LIG 1 -4.750 4.450 0.357 0.00 0.00 +0.061 A ATOM 37 C LIG 1 -4.842 4.997 1.621 0.00 0.00 +0.131 A ATOM 38 CL LIG 1 -6.154 6.013 2.048 0.00 0.00 -0.062 Cl ATOM 39 N LIG 1 -3.943 4.794 2.603 0.00 0.00 -0.243 NA ATOM 40 C LIG 1 -2.888 3.999 2.305 0.00 0.00 +0.127 A ENDBRANCH 31 33 ENDBRANCH 6 29 TORSDOF 7