REMARK Name = BDB031038 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.842 1.507 1.355 0.00 0.00 +0.125 A ATOM 2 N LIG 1 1.412 0.516 2.160 0.00 0.00 -0.240 NA ATOM 3 C LIG 1 0.084 0.417 2.405 0.00 0.00 +0.117 A ATOM 4 C LIG 1 -0.876 1.270 1.877 0.00 0.00 -0.015 A ATOM 5 C LIG 1 -0.422 2.290 1.044 0.00 0.00 +0.010 A ATOM 6 C LIG 1 0.943 2.406 0.781 0.00 0.00 +0.044 A ENDROOT BRANCH 1 7 ATOM 7 N LIG 1 3.206 1.669 1.057 0.00 0.00 -0.268 N ATOM 8 H LIG 1 3.372 1.682 0.061 0.00 0.00 +0.156 HD BRANCH 7 14 ATOM 9 C LIG 1 6.354 0.010 1.297 0.00 0.00 +0.111 A ATOM 10 C LIG 1 6.432 -0.322 2.636 0.00 0.00 +0.167 A ATOM 11 F LIG 1 7.484 -0.952 3.175 0.00 0.00 -0.202 F ATOM 12 C LIG 1 5.373 0.053 3.421 0.00 0.00 +0.155 A ATOM 13 N LIG 1 4.295 0.705 2.948 0.00 0.00 -0.220 NA ATOM 14 C LIG 1 4.266 0.975 1.634 0.00 0.00 +0.221 A ATOM 15 N LIG 1 5.277 0.673 0.797 0.00 0.00 -0.211 NA BRANCH 9 23 ATOM 16 C LIG 1 11.218 0.103 -4.626 0.00 0.00 +0.073 C ATOM 17 C LIG 1 10.335 -0.043 -3.438 0.00 0.00 +0.076 A ATOM 18 S LIG 1 9.166 1.163 -3.086 0.00 0.00 -0.072 S ATOM 19 C LIG 1 8.662 0.269 -1.703 0.00 0.00 +0.040 A ATOM 20 C LIG 1 9.427 -0.892 -1.611 0.00 0.00 +0.079 A ATOM 21 C LIG 1 9.178 -1.777 -0.547 0.00 0.00 +0.029 A ATOM 22 C LIG 1 8.180 -1.478 0.393 0.00 0.00 +0.012 A ATOM 23 C LIG 1 7.410 -0.306 0.310 0.00 0.00 +0.005 A ATOM 24 C LIG 1 7.659 0.574 -0.764 0.00 0.00 +0.027 A ATOM 25 N LIG 1 10.377 -1.059 -2.604 0.00 0.00 -0.244 NA ENDBRANCH 9 23 ENDBRANCH 7 14 ENDBRANCH 1 7 BRANCH 4 26 ATOM 26 C LIG 1 -2.335 1.104 2.215 0.00 0.00 +0.121 C BRANCH 26 27 ATOM 27 N LIG 1 -2.890 -0.188 1.786 0.00 0.00 -0.295 NA ATOM 28 C LIG 1 -2.861 -0.336 0.310 0.00 0.00 +0.104 C ATOM 29 C LIG 1 -3.951 -1.267 -0.248 0.00 0.00 +0.126 C ATOM 30 N LIG 1 -5.283 -0.788 0.111 0.00 0.00 -0.265 N ATOM 31 C LIG 1 -6.339 -0.963 -0.758 0.00 0.00 +0.403 C ATOM 32 O LIG 1 -6.246 -1.551 -1.827 0.00 0.00 -0.226 OA ATOM 33 C LIG 1 -5.408 -0.096 1.392 0.00 0.00 +0.126 C ATOM 34 C LIG 1 -4.240 -0.415 2.342 0.00 0.00 +0.104 C BRANCH 31 35 ATOM 35 O LIG 1 -7.480 -0.398 -0.285 0.00 0.00 -0.445 OA BRANCH 35 36 ATOM 36 C LIG 1 -8.716 -0.463 -1.041 0.00 0.00 +0.107 C ATOM 37 C LIG 1 -9.185 -1.910 -1.221 0.00 0.00 +0.055 C ATOM 38 C LIG 1 -8.591 0.272 -2.380 0.00 0.00 +0.055 C ATOM 39 C LIG 1 -9.741 0.279 -0.170 0.00 0.00 +0.055 C ENDBRANCH 35 36 ENDBRANCH 31 35 ENDBRANCH 26 27 ENDBRANCH 4 26 TORSDOF 7