REMARK Name = BDB026608 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.934 -0.116 -1.001 0.00 0.00 -0.018 A ATOM 2 C LIG 1 0.486 0.983 -1.795 0.00 0.00 -0.011 A ATOM 3 C LIG 1 -0.802 0.921 -2.399 0.00 0.00 +0.005 A ATOM 4 C LIG 1 -1.224 1.998 -3.211 0.00 0.00 +0.010 A ATOM 5 C LIG 1 -0.427 3.123 -3.420 0.00 0.00 +0.001 A ATOM 6 C LIG 1 0.814 3.201 -2.815 0.00 0.00 +0.001 A ATOM 7 C LIG 1 -1.622 -0.211 -2.170 0.00 0.00 +0.060 A ATOM 8 C LIG 1 -1.149 -1.290 -1.417 0.00 0.00 +0.026 A ATOM 9 C LIG 1 1.259 2.151 -2.012 0.00 0.00 +0.009 A ATOM 10 C LIG 1 0.112 -1.243 -0.841 0.00 0.00 +0.008 A ENDROOT BRANCH 1 11 ATOM 11 C LIG 1 2.264 -0.131 -0.278 0.00 0.00 +0.207 C BRANCH 11 12 ATOM 12 S LIG 1 2.007 0.339 1.435 0.00 0.00 +0.001 S ATOM 13 O LIG 1 1.428 1.668 1.496 0.00 0.00 -0.169 OA ATOM 14 O LIG 1 1.405 -0.770 2.154 0.00 0.00 -0.169 OA BRANCH 12 18 ATOM 15 C LIG 1 6.291 0.652 3.008 0.00 0.00 +0.120 A ATOM 16 C LIG 1 5.515 1.805 2.840 0.00 0.00 +0.047 A ATOM 17 C LIG 1 4.204 1.724 2.364 0.00 0.00 +0.030 A ATOM 18 C LIG 1 3.674 0.474 2.048 0.00 0.00 +0.089 A ATOM 19 C LIG 1 4.429 -0.688 2.231 0.00 0.00 +0.030 A ATOM 20 C LIG 1 5.741 -0.595 2.708 0.00 0.00 +0.047 A BRANCH 15 22 ATOM 21 C LIG 1 8.418 -0.247 3.589 0.00 0.00 +0.277 C ATOM 22 O LIG 1 7.558 0.880 3.475 0.00 0.00 -0.495 OA ENDBRANCH 15 22 ENDBRANCH 12 18 ENDBRANCH 11 12 ENDBRANCH 1 11 BRANCH 7 23 ATOM 23 N LIG 1 -2.994 -0.257 -2.613 0.00 0.00 -0.189 N BRANCH 23 24 ATOM 24 S LIG 1 -4.177 0.512 -1.649 0.00 0.00 +0.075 S ATOM 25 O LIG 1 -3.952 1.942 -1.699 0.00 0.00 -0.150 OA ATOM 26 O LIG 1 -5.478 -0.020 -2.005 0.00 0.00 -0.150 OA BRANCH 24 27 ATOM 27 C LIG 1 -3.821 0.002 0.021 0.00 0.00 +0.109 A ATOM 28 C LIG 1 -2.871 0.715 0.762 0.00 0.00 +0.032 A ATOM 29 C LIG 1 -2.535 0.298 2.051 0.00 0.00 +0.047 A ATOM 30 C LIG 1 -3.171 -0.807 2.614 0.00 0.00 +0.120 A ATOM 31 C LIG 1 -4.174 -1.467 1.895 0.00 0.00 +0.047 A ATOM 32 C LIG 1 -4.506 -1.066 0.600 0.00 0.00 +0.032 A BRANCH 30 33 ATOM 33 O LIG 1 -2.915 -1.327 3.852 0.00 0.00 -0.495 OA ATOM 34 C LIG 1 -1.698 -0.911 4.463 0.00 0.00 +0.277 C ENDBRANCH 30 33 ENDBRANCH 24 27 ENDBRANCH 23 24 BRANCH 23 35 ATOM 35 C LIG 1 -3.392 -1.305 -3.594 0.00 0.00 +0.203 C ATOM 36 C LIG 1 -3.981 -0.616 -4.828 0.00 0.00 +0.042 C BRANCH 35 37 ATOM 37 C LIG 1 -4.284 -2.393 -3.016 0.00 0.00 +0.327 C ATOM 38 O LIG 1 -4.170 -2.896 -1.908 0.00 0.00 -0.249 OA BRANCH 37 39 ATOM 39 O LIG 1 -5.221 -2.866 -3.864 0.00 0.00 -0.479 OA ATOM 40 H LIG 1 -5.731 -3.505 -3.327 0.00 0.00 +0.295 HD ENDBRANCH 37 39 ENDBRANCH 35 37 ENDBRANCH 23 35 ENDBRANCH 7 23 TORSDOF 11