REMARK Name = BDB062713 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.595 0.337 -1.613 0.00 0.00 -0.293 N ATOM 2 C LIG 1 0.893 1.368 -0.995 0.00 0.00 +0.247 C ATOM 3 O LIG 1 1.307 2.521 -0.919 0.00 0.00 -0.270 OA ATOM 4 C LIG 1 -0.436 1.026 -0.403 0.00 0.00 +0.041 A ATOM 5 C LIG 1 -1.078 1.987 0.393 0.00 0.00 +0.018 A ATOM 6 C LIG 1 -2.332 1.728 0.956 0.00 0.00 -0.025 A ATOM 7 C LIG 1 -2.936 0.487 0.708 0.00 0.00 +0.014 A ATOM 8 C LIG 1 -2.309 -0.478 -0.096 0.00 0.00 -0.010 A ATOM 9 C LIG 1 -1.041 -0.221 -0.648 0.00 0.00 -0.026 A ATOM 10 C LIG 1 -0.329 -1.203 -1.545 0.00 0.00 +0.055 C ATOM 11 C LIG 1 1.180 -1.045 -1.416 0.00 0.00 +0.113 C ENDROOT BRANCH 8 12 ATOM 12 C LIG 1 -3.014 -1.718 -0.341 0.00 0.00 +0.032 A ATOM 13 C LIG 1 -3.822 -2.130 -1.440 0.00 0.00 +0.173 A ATOM 14 N LIG 1 -4.280 -3.385 -1.244 0.00 0.00 -0.167 NA ATOM 15 N LIG 1 -3.804 -3.732 -0.035 0.00 0.00 -0.273 N ATOM 16 C LIG 1 -4.131 -5.028 0.510 0.00 0.00 +0.172 C ATOM 17 C LIG 1 -3.035 -2.771 0.546 0.00 0.00 +0.117 A BRANCH 13 18 ATOM 18 C LIG 1 -4.135 -1.324 -2.671 0.00 0.00 +0.437 C ATOM 19 F LIG 1 -4.576 -0.073 -2.366 0.00 0.00 -0.164 F ATOM 20 F LIG 1 -3.033 -1.161 -3.456 0.00 0.00 -0.164 F ATOM 21 F LIG 1 -5.090 -1.885 -3.461 0.00 0.00 -0.164 F ENDBRANCH 13 18 ENDBRANCH 8 12 BRANCH 1 22 ATOM 22 C LIG 1 2.955 0.587 -2.080 0.00 0.00 +0.143 C BRANCH 22 27 ATOM 23 C LIG 1 5.206 0.728 0.995 0.00 0.00 +0.124 A ATOM 24 C LIG 1 5.899 -0.482 0.880 0.00 0.00 +0.091 A ATOM 25 C LIG 1 5.653 -1.344 -0.189 0.00 0.00 +0.124 A ATOM 26 C LIG 1 4.703 -0.988 -1.149 0.00 0.00 +0.051 A ATOM 27 C LIG 1 4.000 0.220 -1.053 0.00 0.00 -0.023 A ATOM 28 C LIG 1 4.260 1.074 0.030 0.00 0.00 +0.051 A BRANCH 23 30 ATOM 29 C LIG 1 4.869 2.719 2.251 0.00 0.00 +0.277 C ATOM 30 O LIG 1 5.542 1.475 2.092 0.00 0.00 -0.495 OA ENDBRANCH 23 30 BRANCH 25 31 ATOM 31 O LIG 1 6.260 -2.551 -0.408 0.00 0.00 -0.495 OA ATOM 32 C LIG 1 7.266 -2.939 0.520 0.00 0.00 +0.277 C ENDBRANCH 25 31 ENDBRANCH 22 27 ENDBRANCH 1 22 BRANCH 6 33 ATOM 33 C LIG 1 -3.018 2.763 1.815 0.00 0.00 +0.178 C BRANCH 33 34 ATOM 34 N LIG 1 -4.274 3.210 1.226 0.00 0.00 -0.267 N ATOM 35 N LIG 1 -5.449 2.764 1.720 0.00 0.00 -0.179 NA ATOM 36 C LIG 1 -6.361 3.372 0.957 0.00 0.00 +0.134 A ATOM 37 C LIG 1 -5.780 4.214 -0.008 0.00 0.00 +0.041 A ATOM 38 C LIG 1 -4.425 4.095 0.195 0.00 0.00 +0.108 A ENDBRANCH 33 34 ENDBRANCH 6 33 TORSDOF 8