REMARK Name = BDB037183 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.730 -1.490 0.297 0.00 0.00 -0.180 N ATOM 2 H LIG 1 -1.393 -1.855 -0.587 0.00 0.00 +0.177 HD ATOM 3 C LIG 1 -0.857 -0.894 1.225 0.00 0.00 +0.281 C ATOM 4 O LIG 1 -1.230 -0.113 2.086 0.00 0.00 -0.267 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 0.586 -1.278 1.071 0.00 0.00 +0.131 A ATOM 6 N LIG 1 1.486 -0.348 1.474 0.00 0.00 -0.208 NA ATOM 7 C LIG 1 2.794 -0.641 1.327 0.00 0.00 +0.220 A ATOM 8 C LIG 1 3.266 -1.832 0.778 0.00 0.00 +0.035 A ATOM 9 C LIG 1 2.316 -2.776 0.370 0.00 0.00 +0.013 A ATOM 10 C LIG 1 0.958 -2.500 0.517 0.00 0.00 +0.033 A BRANCH 7 11 ATOM 11 O LIG 1 3.734 0.274 1.754 0.00 0.00 -0.479 OA ATOM 12 C LIG 1 3.175 1.453 2.323 0.00 0.00 +0.279 C ENDBRANCH 7 11 BRANCH 8 13 ATOM 13 C LIG 1 4.740 -2.101 0.626 0.00 0.00 +0.184 C BRANCH 13 14 ATOM 14 N LIG 1 5.341 -1.341 -0.464 0.00 0.00 -0.267 N ATOM 15 N LIG 1 6.479 -0.650 -0.248 0.00 0.00 -0.179 NA ATOM 16 C LIG 1 6.768 -0.125 -1.440 0.00 0.00 +0.134 A ATOM 17 C LIG 1 5.846 -0.508 -2.430 0.00 0.00 +0.041 A ATOM 18 C LIG 1 4.948 -1.318 -1.776 0.00 0.00 +0.108 A ENDBRANCH 13 14 ENDBRANCH 8 13 ENDBRANCH 3 5 BRANCH 1 19 ATOM 19 S LIG 1 -3.370 -1.177 0.231 0.00 0.00 +0.082 S ATOM 20 O LIG 1 -3.924 -1.718 1.452 0.00 0.00 -0.150 OA ATOM 21 O LIG 1 -3.792 -1.686 -1.059 0.00 0.00 -0.150 OA BRANCH 19 23 ATOM 22 C LIG 1 -4.381 1.271 1.009 0.00 0.00 +0.150 A ATOM 23 C LIG 1 -3.501 0.587 0.163 0.00 0.00 +0.191 A ATOM 24 C LIG 1 -2.701 1.312 -0.739 0.00 0.00 +0.151 A ATOM 25 C LIG 1 -2.729 2.713 -0.716 0.00 0.00 +0.048 A ATOM 26 C LIG 1 -3.609 3.388 0.129 0.00 0.00 +0.007 A ATOM 27 C LIG 1 -4.450 2.668 0.972 0.00 0.00 +0.048 A BRANCH 22 29 ATOM 28 C LIG 1 -4.866 0.697 3.190 0.00 0.00 +0.277 C ATOM 29 O LIG 1 -5.264 0.612 1.818 0.00 0.00 -0.493 OA ENDBRANCH 22 29 BRANCH 24 30 ATOM 30 O LIG 1 -1.831 0.647 -1.567 0.00 0.00 -0.481 OA BRANCH 30 31 ATOM 31 C LIG 1 -1.900 1.018 -2.958 0.00 0.00 +0.342 C BRANCH 31 32 ATOM 32 C LIG 1 -2.895 0.185 -3.758 0.00 0.00 +0.424 C ATOM 33 F LIG 1 -4.162 0.362 -3.331 0.00 0.00 -0.167 F ATOM 34 F LIG 1 -2.588 -1.129 -3.706 0.00 0.00 -0.167 F ATOM 35 F LIG 1 -2.853 0.551 -5.062 0.00 0.00 -0.167 F ENDBRANCH 31 32 ENDBRANCH 30 31 ENDBRANCH 24 30 ENDBRANCH 19 23 ENDBRANCH 1 19 TORSDOF 10