REMARK Name = BDB054553 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.286 3.662 1.412 0.00 0.00 +0.067 C ATOM 2 C LIG 1 -0.217 2.271 0.848 0.00 0.00 +0.057 A ATOM 3 N LIG 1 -1.352 1.499 1.041 0.00 0.00 -0.232 NA ATOM 4 C LIG 1 -1.397 0.268 0.590 0.00 0.00 +0.167 A ATOM 5 C LIG 1 -0.232 -0.255 -0.111 0.00 0.00 +0.179 A ATOM 6 N LIG 1 0.878 0.532 -0.288 0.00 0.00 -0.295 N ATOM 7 C LIG 1 1.791 -0.237 -0.977 0.00 0.00 +0.076 A ATOM 8 C LIG 1 1.155 -1.453 -1.165 0.00 0.00 +0.140 A ATOM 9 N LIG 1 -0.107 -1.460 -0.625 0.00 0.00 -0.232 NA ATOM 10 C LIG 1 0.879 1.822 0.205 0.00 0.00 +0.116 A ENDROOT BRANCH 7 11 ATOM 11 C LIG 1 3.221 0.117 -1.460 0.00 0.00 +0.038 A ATOM 12 C LIG 1 4.049 -0.745 -2.145 0.00 0.00 +0.118 A ATOM 13 N LIG 1 5.204 -0.057 -2.379 0.00 0.00 -0.262 N ATOM 14 N LIG 1 5.183 1.202 -1.891 0.00 0.00 -0.179 NA ATOM 15 C LIG 1 3.971 1.301 -1.334 0.00 0.00 +0.144 A BRANCH 13 16 ATOM 16 C LIG 1 6.388 -0.532 -3.068 0.00 0.00 +0.239 C BRANCH 16 17 ATOM 17 C LIG 1 7.533 -0.815 -2.116 0.00 0.00 +0.239 C ATOM 18 N LIG 1 7.811 0.218 -1.239 0.00 0.00 -0.282 N ATOM 19 H LIG 1 7.153 1.005 -1.237 0.00 0.00 +0.155 HD ATOM 20 O LIG 1 8.162 -1.868 -2.206 0.00 0.00 -0.273 OA BRANCH 18 21 ATOM 21 C LIG 1 8.832 0.286 -0.267 0.00 0.00 +0.072 A ATOM 22 C LIG 1 8.857 1.417 0.559 0.00 0.00 +0.179 A ATOM 23 F LIG 1 7.927 2.373 0.400 0.00 0.00 -0.201 F ATOM 24 C LIG 1 9.830 1.563 1.541 0.00 0.00 +0.160 A ATOM 25 F LIG 1 9.839 2.651 2.324 0.00 0.00 -0.202 F ATOM 26 C LIG 1 10.801 0.587 1.722 0.00 0.00 +0.041 A ATOM 27 C LIG 1 10.792 -0.544 0.907 0.00 0.00 +0.005 A ATOM 28 C LIG 1 9.812 -0.694 -0.084 0.00 0.00 +0.026 A ENDBRANCH 18 21 ENDBRANCH 16 17 ENDBRANCH 13 16 ENDBRANCH 7 11 BRANCH 4 29 ATOM 29 N LIG 1 -2.493 -0.565 0.744 0.00 0.00 -0.290 N ATOM 30 H LIG 1 -2.324 -1.478 0.324 0.00 0.00 +0.154 HD BRANCH 29 31 ATOM 31 C LIG 1 -3.697 -0.358 1.338 0.00 0.00 +0.091 A ATOM 32 S LIG 1 -4.240 1.073 2.117 0.00 0.00 +0.027 S ATOM 33 N LIG 1 -5.732 0.507 2.551 0.00 0.00 -0.212 NA ATOM 34 C LIG 1 -5.872 -0.743 2.104 0.00 0.00 +0.066 A ATOM 35 C LIG 1 -4.725 -1.280 1.428 0.00 0.00 +0.057 A BRANCH 34 36 ATOM 36 C LIG 1 -7.159 -1.481 2.377 0.00 0.00 +0.140 C BRANCH 36 37 ATOM 37 N LIG 1 -8.158 -1.378 1.303 0.00 0.00 -0.297 NA ATOM 38 C LIG 1 -8.708 -0.029 1.139 0.00 0.00 +0.085 C ATOM 39 C LIG 1 -9.651 0.035 -0.062 0.00 0.00 +0.015 C ATOM 40 C LIG 1 -8.925 -0.298 -1.366 0.00 0.00 +0.002 C ATOM 41 C LIG 1 -7.669 -1.138 -1.139 0.00 0.00 +0.015 C ATOM 42 C LIG 1 -7.824 -2.072 0.060 0.00 0.00 +0.085 C ENDBRANCH 36 37 ENDBRANCH 34 36 ENDBRANCH 29 31 ENDBRANCH 4 29 TORSDOF 8