REMARK Name = BDB031030 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.626 -1.317 -2.105 0.00 0.00 +0.111 A ATOM 2 C LIG 1 1.337 -1.870 -3.338 0.00 0.00 +0.167 A ATOM 3 F LIG 1 2.205 -1.881 -4.358 0.00 0.00 -0.202 F ATOM 4 C LIG 1 0.102 -2.448 -3.473 0.00 0.00 +0.155 A ATOM 5 N LIG 1 -0.809 -2.489 -2.484 0.00 0.00 -0.220 NA ATOM 6 C LIG 1 -0.478 -1.913 -1.318 0.00 0.00 +0.221 A ATOM 7 N LIG 1 0.724 -1.351 -1.089 0.00 0.00 -0.211 NA ENDROOT BRANCH 1 14 ATOM 8 C LIG 1 6.771 0.883 0.601 0.00 0.00 +0.162 A ATOM 9 S LIG 1 5.517 -0.075 1.317 0.00 0.00 -0.052 S ATOM 10 C LIG 1 4.662 -0.122 -0.168 0.00 0.00 +0.041 A ATOM 11 C LIG 1 5.378 0.593 -1.118 0.00 0.00 +0.080 A ATOM 12 C LIG 1 4.857 0.691 -2.421 0.00 0.00 +0.029 A ATOM 13 C LIG 1 3.639 0.069 -2.734 0.00 0.00 +0.012 A ATOM 14 C LIG 1 2.913 -0.662 -1.780 0.00 0.00 +0.005 A ATOM 15 C LIG 1 3.439 -0.749 -0.474 0.00 0.00 +0.027 A ATOM 16 N LIG 1 6.560 1.151 -0.671 0.00 0.00 -0.225 NA BRANCH 8 17 ATOM 17 N LIG 1 7.875 1.327 1.277 0.00 0.00 -0.310 N BRANCH 17 19 ATOM 18 C LIG 1 8.873 -0.253 2.870 0.00 0.00 +0.024 C ATOM 19 C LIG 1 8.119 1.057 2.689 0.00 0.00 +0.103 C ENDBRANCH 17 19 BRANCH 17 20 ATOM 20 C LIG 1 8.869 2.121 0.556 0.00 0.00 +0.103 C ATOM 21 C LIG 1 8.492 3.595 0.563 0.00 0.00 +0.024 C ENDBRANCH 17 20 ENDBRANCH 8 17 ENDBRANCH 1 14 BRANCH 6 22 ATOM 22 N LIG 1 -1.341 -1.930 -0.226 0.00 0.00 -0.268 N ATOM 23 H LIG 1 -0.913 -1.373 0.500 0.00 0.00 +0.156 HD BRANCH 22 24 ATOM 24 C LIG 1 -2.737 -1.770 -0.254 0.00 0.00 +0.125 A ATOM 25 N LIG 1 -3.384 -1.441 -1.390 0.00 0.00 -0.240 NA ATOM 26 C LIG 1 -4.730 -1.305 -1.347 0.00 0.00 +0.117 A ATOM 27 C LIG 1 -5.498 -1.467 -0.203 0.00 0.00 -0.015 A ATOM 28 C LIG 1 -4.820 -1.813 0.964 0.00 0.00 +0.010 A ATOM 29 C LIG 1 -3.434 -1.962 0.939 0.00 0.00 +0.044 A BRANCH 27 30 ATOM 30 C LIG 1 -6.998 -1.321 -0.243 0.00 0.00 +0.121 C BRANCH 30 31 ATOM 31 N LIG 1 -7.528 -0.445 0.807 0.00 0.00 -0.296 NA ATOM 32 C LIG 1 -7.181 0.970 0.614 0.00 0.00 +0.100 C ATOM 33 C LIG 1 -7.667 1.855 1.792 0.00 0.00 +0.096 C ATOM 34 N LIG 1 -8.904 1.415 2.457 0.00 0.00 -0.314 NA ATOM 35 H LIG 1 -9.418 2.219 2.808 0.00 0.00 +0.122 HD ATOM 36 C LIG 1 -9.731 0.624 1.547 0.00 0.00 +0.096 C ATOM 37 C LIG 1 -8.991 -0.600 0.944 0.00 0.00 +0.100 C ENDBRANCH 30 31 ENDBRANCH 27 30 ENDBRANCH 22 24 ENDBRANCH 6 22 TORSDOF 8