REMARK Name = BDB053663 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.489 -0.799 1.574 0.00 0.00 +0.016 A ATOM 2 C LIG 1 2.740 -1.471 0.379 0.00 0.00 +0.017 A ATOM 3 C LIG 1 1.689 -1.771 -0.495 0.00 0.00 +0.024 A ATOM 4 C LIG 1 0.371 -1.398 -0.196 0.00 0.00 +0.033 A ATOM 5 C LIG 1 0.123 -0.758 1.016 0.00 0.00 +0.024 A ATOM 6 C LIG 1 1.174 -0.457 1.893 0.00 0.00 +0.017 A ENDROOT BRANCH 4 7 ATOM 7 N LIG 1 -0.605 -1.753 -1.143 0.00 0.00 -0.284 N ATOM 8 H LIG 1 -0.314 -2.422 -1.846 0.00 0.00 +0.155 HD ATOM 9 C LIG 1 -1.907 -1.400 -1.334 0.00 0.00 +0.231 C ATOM 10 O LIG 1 -2.550 -2.019 -2.196 0.00 0.00 -0.274 OA BRANCH 9 11 ATOM 11 C LIG 1 -2.585 -0.261 -0.579 0.00 0.00 +0.181 C BRANCH 11 12 ATOM 12 N LIG 1 -3.299 -0.721 0.639 0.00 0.00 -0.288 NA ATOM 13 C LIG 1 -4.234 -1.841 0.407 0.00 0.00 +0.120 C ATOM 14 C LIG 1 -5.480 -1.235 -0.243 0.00 0.00 +0.170 C ATOM 15 C LIG 1 -5.540 0.196 0.323 0.00 0.00 +0.217 C ATOM 16 C LIG 1 -4.215 0.345 1.106 0.00 0.00 +0.132 C BRANCH 14 17 ATOM 17 O LIG 1 -5.372 -1.179 -1.672 0.00 0.00 -0.387 OA ATOM 18 H LIG 1 -4.645 -1.770 -1.958 0.00 0.00 +0.210 HD ENDBRANCH 14 17 BRANCH 15 19 ATOM 19 O LIG 1 -6.619 0.354 1.248 0.00 0.00 -0.482 OA BRANCH 19 20 ATOM 20 C LIG 1 -7.858 0.660 0.756 0.00 0.00 +0.156 A ATOM 21 C LIG 1 -8.825 0.988 1.717 0.00 0.00 +0.168 A ATOM 22 F LIG 1 -8.499 0.996 3.019 0.00 0.00 -0.202 F ATOM 23 C LIG 1 -10.128 1.313 1.359 0.00 0.00 +0.080 A ATOM 24 C LIG 1 -10.472 1.306 0.016 0.00 0.00 +0.126 A ATOM 25 F LIG 1 -11.723 1.615 -0.347 0.00 0.00 -0.205 F ATOM 26 C LIG 1 -9.537 0.978 -0.960 0.00 0.00 +0.042 A ATOM 27 C LIG 1 -8.226 0.652 -0.592 0.00 0.00 +0.051 A ENDBRANCH 19 20 ENDBRANCH 15 19 ENDBRANCH 11 12 ENDBRANCH 9 11 ENDBRANCH 4 7 BRANCH 1 28 ATOM 28 S LIG 1 3.808 -0.413 2.703 0.00 0.00 -0.048 S BRANCH 28 35 ATOM 29 C LIG 1 6.122 1.426 0.172 0.00 0.00 +0.153 A ATOM 30 C LIG 1 5.745 2.793 0.415 0.00 0.00 +0.105 A ATOM 31 N LIG 1 4.798 3.041 1.363 0.00 0.00 -0.234 N ATOM 32 C LIG 1 4.582 4.389 1.445 0.00 0.00 +0.113 A ATOM 33 C LIG 1 5.406 5.015 0.536 0.00 0.00 +0.022 A ATOM 34 N LIG 1 4.181 2.105 2.088 0.00 0.00 -0.139 NA ATOM 35 C LIG 1 4.568 0.902 1.810 0.00 0.00 +0.214 A ATOM 36 C LIG 1 6.148 4.002 -0.120 0.00 0.00 +0.033 A ATOM 37 N LIG 1 5.514 0.530 0.890 0.00 0.00 -0.203 NA BRANCH 29 38 ATOM 38 N LIG 1 7.071 1.134 -0.780 0.00 0.00 -0.281 N ATOM 39 H LIG 1 7.429 1.902 -1.331 0.00 0.00 +0.155 HD BRANCH 38 45 ATOM 40 C LIG 1 8.146 -3.723 -1.116 0.00 0.00 +0.065 C ATOM 41 C LIG 1 7.997 -2.258 -1.246 0.00 0.00 +0.035 A ATOM 42 N LIG 1 8.641 -1.535 -2.207 0.00 0.00 -0.280 N ATOM 43 H LIG 1 9.272 -1.872 -2.926 0.00 0.00 +0.189 HD ATOM 44 N LIG 1 8.382 -0.221 -2.154 0.00 0.00 -0.158 NA ATOM 45 C LIG 1 7.537 -0.082 -1.126 0.00 0.00 +0.146 A ATOM 46 C LIG 1 7.273 -1.335 -0.524 0.00 0.00 +0.068 A ENDBRANCH 38 45 ENDBRANCH 29 38 ENDBRANCH 28 35 ENDBRANCH 1 28 TORSDOF 10