REMARK Name = BDB060821 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.467 -3.985 0.614 0.00 0.00 +0.047 C ATOM 2 C LIG 1 -1.434 -2.694 -0.139 0.00 0.00 -0.013 A ATOM 3 C LIG 1 -2.528 -1.759 -0.141 0.00 0.00 +0.087 A ATOM 4 C LIG 1 -2.266 -0.612 -0.878 0.00 0.00 +0.078 A ATOM 5 C LIG 1 -3.240 0.401 -0.952 0.00 0.00 +0.140 A ATOM 6 N LIG 1 -4.413 0.166 -0.318 0.00 0.00 -0.211 NA ATOM 7 C LIG 1 -4.597 -0.972 0.375 0.00 0.00 +0.163 A ATOM 8 S LIG 1 -0.716 -0.717 -1.617 0.00 0.00 -0.087 S ATOM 9 N LIG 1 -3.703 -1.958 0.502 0.00 0.00 -0.226 NA ATOM 10 C LIG 1 -0.374 -2.236 -0.908 0.00 0.00 +0.009 A ENDROOT BRANCH 7 11 ATOM 11 C LIG 1 -5.899 -1.170 1.029 0.00 0.00 +0.030 A ATOM 12 C LIG 1 -6.685 -0.070 1.457 0.00 0.00 +0.030 A ATOM 13 C LIG 1 -7.920 -0.296 2.063 0.00 0.00 +0.066 A ATOM 14 N LIG 1 -8.421 0.947 2.354 0.00 0.00 -0.277 N ATOM 15 H LIG 1 -9.305 1.167 2.798 0.00 0.00 +0.189 HD ATOM 16 N LIG 1 -7.616 1.962 2.005 0.00 0.00 -0.181 NA ATOM 17 C LIG 1 -8.446 -1.570 2.285 0.00 0.00 +0.028 A ATOM 18 C LIG 1 -7.671 -2.655 1.879 0.00 0.00 +0.003 A ATOM 19 C LIG 1 -6.562 1.343 1.466 0.00 0.00 +0.143 A ATOM 20 C LIG 1 -6.430 -2.461 1.269 0.00 0.00 +0.012 A ENDBRANCH 7 11 BRANCH 5 21 ATOM 21 N LIG 1 -3.067 1.587 -1.669 0.00 0.00 -0.310 N ATOM 22 C LIG 1 -4.307 2.299 -2.026 0.00 0.00 +0.134 C ATOM 23 C LIG 1 -3.943 3.627 -2.707 0.00 0.00 +0.178 C ATOM 24 O LIG 1 -3.203 4.522 -1.857 0.00 0.00 -0.377 OA ATOM 25 C LIG 1 -2.509 3.852 -0.795 0.00 0.00 +0.178 C ATOM 26 C LIG 1 -1.977 2.462 -1.187 0.00 0.00 +0.134 C ENDBRANCH 5 21 BRANCH 10 27 ATOM 27 C LIG 1 0.950 -2.900 -1.192 0.00 0.00 +0.127 C BRANCH 27 28 ATOM 28 N LIG 1 1.813 -2.970 0.001 0.00 0.00 -0.295 NA ATOM 29 C LIG 1 2.290 -1.646 0.456 0.00 0.00 +0.104 C ATOM 30 C LIG 1 3.294 -0.962 -0.492 0.00 0.00 +0.123 C ATOM 31 N LIG 1 4.418 -1.839 -0.852 0.00 0.00 -0.293 N ATOM 32 C LIG 1 5.551 -1.331 -1.516 0.00 0.00 +0.282 C ATOM 33 O LIG 1 6.123 -2.000 -2.380 0.00 0.00 -0.267 OA ATOM 34 C LIG 1 4.036 -3.208 -1.212 0.00 0.00 +0.123 C ATOM 35 C LIG 1 2.998 -3.821 -0.252 0.00 0.00 +0.104 C BRANCH 32 36 ATOM 36 C LIG 1 6.034 -0.010 -1.157 0.00 0.00 +0.191 A ATOM 37 O LIG 1 5.850 0.475 0.110 0.00 0.00 -0.449 OA ATOM 38 C LIG 1 6.419 1.716 0.172 0.00 0.00 +0.148 A ATOM 39 C LIG 1 7.009 2.022 -1.052 0.00 0.00 +0.022 A ATOM 40 C LIG 1 7.659 3.260 -1.202 0.00 0.00 +0.012 A ATOM 41 C LIG 1 7.675 4.151 -0.121 0.00 0.00 +0.002 A ATOM 42 C LIG 1 7.067 3.816 1.092 0.00 0.00 +0.017 A ATOM 43 C LIG 1 6.425 2.578 1.273 0.00 0.00 +0.079 A ATOM 44 C LIG 1 6.775 0.899 -1.890 0.00 0.00 +0.063 A BRANCH 43 45 ATOM 45 C LIG 1 5.805 2.256 2.577 0.00 0.00 +0.245 C ATOM 46 O LIG 1 5.751 3.085 3.477 0.00 0.00 -0.270 OA ATOM 47 N LIG 1 5.308 0.998 2.760 0.00 0.00 -0.325 N ATOM 48 H LIG 1 4.973 0.758 3.683 0.00 0.00 +0.145 HD ATOM 49 H LIG 1 5.437 0.261 2.078 0.00 0.00 +0.145 HD ENDBRANCH 43 45 ENDBRANCH 32 36 ENDBRANCH 27 28 ENDBRANCH 10 27 TORSDOF 6