REMARK Name = BDB061562 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.629 -0.742 0.059 0.00 0.00 +0.095 A ATOM 2 C LIG 1 -0.405 -1.263 0.456 0.00 0.00 +0.117 A ATOM 3 C LIG 1 0.710 -0.435 0.330 0.00 0.00 +0.143 A ATOM 4 N LIG 1 0.591 0.798 -0.190 0.00 0.00 -0.206 NA ATOM 5 C LIG 1 -0.623 1.223 -0.566 0.00 0.00 +0.191 A ATOM 6 N LIG 1 -1.740 0.499 -0.463 0.00 0.00 -0.220 NA ENDROOT BRANCH 1 11 ATOM 7 C LIG 1 -4.590 -2.725 1.362 0.00 0.00 +0.166 A ATOM 8 C LIG 1 -5.395 -2.797 0.222 0.00 0.00 +0.204 A ATOM 9 C LIG 1 -4.963 -2.232 -0.987 0.00 0.00 +0.166 A ATOM 10 C LIG 1 -3.729 -1.570 -1.018 0.00 0.00 +0.059 A ATOM 11 C LIG 1 -2.915 -1.464 0.130 0.00 0.00 +0.009 A ATOM 12 C LIG 1 -3.378 -2.034 1.326 0.00 0.00 +0.059 A BRANCH 7 14 ATOM 13 C LIG 1 -4.879 -4.676 2.549 0.00 0.00 +0.277 C ATOM 14 O LIG 1 -4.970 -3.250 2.571 0.00 0.00 -0.491 OA ENDBRANCH 7 14 BRANCH 8 15 ATOM 15 O LIG 1 -6.598 -3.459 0.273 0.00 0.00 -0.488 OA ATOM 16 C LIG 1 -7.632 -2.551 0.651 0.00 0.00 +0.277 C ENDBRANCH 8 15 BRANCH 9 17 ATOM 17 O LIG 1 -5.808 -2.371 -2.057 0.00 0.00 -0.491 OA ATOM 18 C LIG 1 -5.410 -1.784 -3.288 0.00 0.00 +0.277 C ENDBRANCH 9 17 ENDBRANCH 1 11 BRANCH 2 19 ATOM 19 C LIG 1 -0.276 -2.603 0.934 0.00 0.00 +0.105 C ATOM 20 N LIG 1 -0.167 -3.682 1.350 0.00 0.00 -0.191 NA ENDBRANCH 2 19 BRANCH 3 21 ATOM 21 N LIG 1 1.971 -0.913 0.668 0.00 0.00 -0.310 N ATOM 22 H LIG 1 1.981 -1.410 1.554 0.00 0.00 +0.149 HD BRANCH 21 23 ATOM 23 C LIG 1 3.256 -0.207 0.538 0.00 0.00 +0.081 C ATOM 24 C LIG 1 3.214 1.051 1.445 0.00 0.00 +0.049 C ATOM 25 C LIG 1 3.478 0.223 -0.933 0.00 0.00 +0.049 C BRANCH 23 26 ATOM 26 N LIG 1 4.370 -1.072 1.003 0.00 0.00 -0.278 NA ATOM 27 C LIG 1 5.681 -0.435 1.228 0.00 0.00 +0.114 C ATOM 28 C LIG 1 6.805 -1.476 1.354 0.00 0.00 +0.175 C ATOM 29 O LIG 1 6.994 -2.234 0.154 0.00 0.00 -0.377 OA ATOM 30 C LIG 1 5.787 -2.418 -0.594 0.00 0.00 +0.175 C ATOM 31 C LIG 1 4.513 -2.346 0.264 0.00 0.00 +0.114 C ENDBRANCH 23 26 ENDBRANCH 21 23 ENDBRANCH 3 21 BRANCH 5 32 ATOM 32 S LIG 1 -0.790 2.830 -1.291 0.00 0.00 -0.081 S BRANCH 32 33 ATOM 33 C LIG 1 0.664 3.643 -0.571 0.00 0.00 +0.112 C BRANCH 33 34 ATOM 34 C LIG 1 0.711 5.109 -0.926 0.00 0.00 -0.037 A ATOM 35 C LIG 1 0.118 6.065 -0.089 0.00 0.00 +0.004 A ATOM 36 C LIG 1 0.155 7.420 -0.424 0.00 0.00 +0.000 A ATOM 37 C LIG 1 0.779 7.832 -1.600 0.00 0.00 +0.000 A ATOM 38 C LIG 1 1.365 6.890 -2.444 0.00 0.00 +0.000 A ATOM 39 C LIG 1 1.329 5.535 -2.112 0.00 0.00 +0.004 A ENDBRANCH 33 34 ENDBRANCH 32 33 ENDBRANCH 5 32 TORSDOF 11