REMARK Name = BDB060823 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.764 2.920 0.142 0.00 0.00 +0.047 C ATOM 2 C LIG 1 -1.903 1.514 0.631 0.00 0.00 -0.013 A ATOM 3 C LIG 1 -3.097 0.728 0.473 0.00 0.00 +0.087 A ATOM 4 C LIG 1 -2.988 -0.545 1.018 0.00 0.00 +0.078 A ATOM 5 C LIG 1 -4.081 -1.422 0.937 0.00 0.00 +0.140 A ATOM 6 N LIG 1 -5.193 -0.967 0.313 0.00 0.00 -0.211 NA ATOM 7 C LIG 1 -5.222 0.279 -0.200 0.00 0.00 +0.163 A ATOM 8 S LIG 1 -1.429 -0.778 1.700 0.00 0.00 -0.087 S ATOM 9 N LIG 1 -4.223 1.163 -0.138 0.00 0.00 -0.226 NA ATOM 10 C LIG 1 -0.906 0.797 1.277 0.00 0.00 +0.009 A ENDROOT BRANCH 7 11 ATOM 11 C LIG 1 -6.484 0.696 -0.835 0.00 0.00 +0.028 A ATOM 12 C LIG 1 -6.513 1.672 -1.871 0.00 0.00 +0.010 A ATOM 13 C LIG 1 -7.743 2.028 -2.438 0.00 0.00 +0.047 A ATOM 14 N LIG 1 -7.498 2.977 -3.406 0.00 0.00 -0.361 N ATOM 15 H LIG 1 -8.212 3.410 -3.975 0.00 0.00 +0.165 HD ATOM 16 C LIG 1 -6.159 3.235 -3.491 0.00 0.00 +0.083 A ATOM 17 C LIG 1 -8.961 1.469 -2.037 0.00 0.00 +0.026 A ATOM 18 C LIG 1 -8.930 0.509 -1.030 0.00 0.00 +0.003 A ATOM 19 C LIG 1 -5.525 2.445 -2.561 0.00 0.00 +0.028 A ATOM 20 C LIG 1 -7.723 0.130 -0.446 0.00 0.00 +0.012 A ENDBRANCH 7 11 BRANCH 5 21 ATOM 21 N LIG 1 -4.061 -2.725 1.472 0.00 0.00 -0.310 N ATOM 22 C LIG 1 -4.979 -3.663 0.784 0.00 0.00 +0.134 C ATOM 23 C LIG 1 -6.301 -3.811 1.550 0.00 0.00 +0.178 C ATOM 24 O LIG 1 -6.130 -4.317 2.887 0.00 0.00 -0.377 OA ATOM 25 C LIG 1 -4.842 -4.010 3.445 0.00 0.00 +0.178 C ATOM 26 C LIG 1 -4.267 -2.677 2.940 0.00 0.00 +0.134 C ENDBRANCH 5 21 BRANCH 10 27 ATOM 27 C LIG 1 0.492 1.233 1.637 0.00 0.00 +0.127 C BRANCH 27 28 ATOM 28 N LIG 1 1.524 0.555 0.836 0.00 0.00 -0.295 NA ATOM 29 C LIG 1 2.863 0.815 1.401 0.00 0.00 +0.104 C ATOM 30 C LIG 1 3.981 0.127 0.598 0.00 0.00 +0.123 C ATOM 31 N LIG 1 3.931 0.475 -0.825 0.00 0.00 -0.293 N ATOM 32 C LIG 1 5.024 0.217 -1.676 0.00 0.00 +0.282 C ATOM 33 O LIG 1 4.841 -0.130 -2.843 0.00 0.00 -0.267 OA ATOM 34 C LIG 1 2.602 0.310 -1.418 0.00 0.00 +0.123 C ATOM 35 C LIG 1 1.498 0.981 -0.581 0.00 0.00 +0.104 C BRANCH 32 36 ATOM 36 C LIG 1 6.355 0.434 -1.139 0.00 0.00 +0.191 A ATOM 37 O LIG 1 7.347 -0.442 -1.486 0.00 0.00 -0.449 OA ATOM 38 C LIG 1 8.502 -0.028 -0.892 0.00 0.00 +0.148 A ATOM 39 C LIG 1 8.261 1.129 -0.155 0.00 0.00 +0.022 A ATOM 40 C LIG 1 9.324 1.726 0.546 0.00 0.00 +0.012 A ATOM 41 C LIG 1 10.592 1.135 0.487 0.00 0.00 +0.002 A ATOM 42 C LIG 1 10.805 -0.030 -0.254 0.00 0.00 +0.017 A ATOM 43 C LIG 1 9.755 -0.645 -0.962 0.00 0.00 +0.079 A ATOM 44 C LIG 1 6.884 1.426 -0.333 0.00 0.00 +0.063 A BRANCH 43 45 ATOM 45 C LIG 1 9.969 -1.867 -1.762 0.00 0.00 +0.245 C ATOM 46 O LIG 1 9.365 -2.098 -2.798 0.00 0.00 -0.270 OA ATOM 47 N LIG 1 10.892 -2.758 -1.281 0.00 0.00 -0.325 N ATOM 48 H LIG 1 11.195 -2.743 -0.318 0.00 0.00 +0.145 HD ATOM 49 H LIG 1 10.930 -3.645 -1.769 0.00 0.00 +0.145 HD ENDBRANCH 43 45 ENDBRANCH 32 36 ENDBRANCH 27 28 ENDBRANCH 10 27 TORSDOF 6