REMARK Name = BDB030227 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 0.754 0.895 -0.701 0.00 0.00 -0.269 OA ATOM 2 C LIG 1 0.181 0.101 -1.446 0.00 0.00 +0.262 C ATOM 3 N LIG 1 0.857 -0.551 -2.465 0.00 0.00 -0.228 N ATOM 4 H LIG 1 0.464 -1.395 -2.883 0.00 0.00 +0.171 HD ENDROOT BRANCH 2 5 ATOM 5 C LIG 1 -1.264 -0.197 -1.268 0.00 0.00 +0.077 A ATOM 6 C LIG 1 -1.942 -1.122 -2.056 0.00 0.00 +0.171 A ATOM 7 F LIG 1 -1.310 -1.800 -3.026 0.00 0.00 -0.202 F ATOM 8 C LIG 1 -3.294 -1.359 -1.841 0.00 0.00 +0.160 A ATOM 9 F LIG 1 -3.945 -2.247 -2.605 0.00 0.00 -0.202 F ATOM 10 C LIG 1 -3.991 -0.684 -0.843 0.00 0.00 +0.049 A ATOM 11 C LIG 1 -3.337 0.253 -0.029 0.00 0.00 -0.014 A ATOM 12 C LIG 1 -1.967 0.484 -0.257 0.00 0.00 +0.024 A BRANCH 11 13 ATOM 13 C LIG 1 -4.062 0.972 1.032 0.00 0.00 -0.018 A ATOM 14 C LIG 1 -4.008 2.373 1.125 0.00 0.00 +0.008 A ATOM 15 C LIG 1 -4.697 3.057 2.131 0.00 0.00 +0.001 A ATOM 16 C LIG 1 -5.452 2.350 3.063 0.00 0.00 +0.000 A ATOM 17 C LIG 1 -5.519 0.962 2.990 0.00 0.00 +0.001 A ATOM 18 C LIG 1 -4.830 0.279 1.983 0.00 0.00 +0.008 A ENDBRANCH 11 13 ENDBRANCH 2 5 BRANCH 3 19 ATOM 19 N LIG 1 2.385 -0.527 -2.350 0.00 0.00 -0.108 NA ATOM 20 H LIG 1 2.705 0.356 -1.930 0.00 0.00 +0.172 HD BRANCH 19 21 ATOM 21 S LIG 1 3.053 -1.878 -1.521 0.00 0.00 +0.074 S ATOM 22 O LIG 1 3.840 -2.628 -2.477 0.00 0.00 -0.152 OA ATOM 23 O LIG 1 1.995 -2.510 -0.759 0.00 0.00 -0.152 OA BRANCH 21 24 ATOM 24 C LIG 1 4.158 -1.086 -0.385 0.00 0.00 +0.110 A ATOM 25 C LIG 1 5.534 -1.103 -0.631 0.00 0.00 +0.074 A ATOM 26 C LIG 1 6.381 -0.479 0.278 0.00 0.00 +0.119 A ATOM 27 C LIG 1 5.877 0.148 1.414 0.00 0.00 +0.045 A ATOM 28 C LIG 1 4.502 0.151 1.657 0.00 0.00 +0.005 A ATOM 29 C LIG 1 3.636 -0.472 0.759 0.00 0.00 +0.029 A BRANCH 26 30 ATOM 30 O LIG 1 7.731 -0.460 0.091 0.00 0.00 -0.507 OA ATOM 31 H LIG 1 7.949 -0.966 -0.710 0.00 0.00 +0.292 HD ENDBRANCH 26 30 ENDBRANCH 21 24 ENDBRANCH 19 21 ENDBRANCH 3 19 TORSDOF 6