REMARK Name = BDB060822 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.199 1.953 -0.628 0.00 0.00 +0.047 C ATOM 2 C LIG 1 -0.974 0.955 0.172 0.00 0.00 -0.013 A ATOM 3 C LIG 1 -2.409 0.835 0.127 0.00 0.00 +0.087 A ATOM 4 C LIG 1 -2.922 -0.163 0.957 0.00 0.00 +0.078 A ATOM 5 C LIG 1 -4.322 -0.377 0.999 0.00 0.00 +0.140 A ATOM 6 N LIG 1 -5.064 0.441 0.200 0.00 0.00 -0.211 NA ATOM 7 C LIG 1 -4.496 1.378 -0.575 0.00 0.00 +0.162 A ATOM 8 S LIG 1 -1.619 -0.911 1.800 0.00 0.00 -0.087 S ATOM 9 N LIG 1 -3.190 1.621 -0.649 0.00 0.00 -0.226 NA ATOM 10 C LIG 1 -0.419 0.029 1.037 0.00 0.00 +0.009 A ENDROOT BRANCH 7 11 ATOM 11 C LIG 1 -5.397 2.207 -1.409 0.00 0.00 +0.021 A ATOM 12 C LIG 1 -6.778 1.918 -1.491 0.00 0.00 +0.039 A ATOM 13 C LIG 1 -7.590 2.731 -2.293 0.00 0.00 +0.066 A ATOM 14 C LIG 1 -7.101 3.812 -3.013 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -8.234 4.342 -3.669 0.00 0.00 +0.142 A ATOM 16 N LIG 1 -9.352 3.664 -3.397 0.00 0.00 -0.181 NA ATOM 17 C LIG 1 -5.734 4.113 -2.944 0.00 0.00 +0.012 A ATOM 18 N LIG 1 -8.932 2.693 -2.565 0.00 0.00 -0.277 N ATOM 19 H LIG 1 -9.615 2.031 -2.215 0.00 0.00 +0.189 HD ATOM 20 C LIG 1 -4.906 3.306 -2.145 0.00 0.00 +0.012 A ENDBRANCH 7 11 BRANCH 5 21 ATOM 21 N LIG 1 -5.046 -1.337 1.722 0.00 0.00 -0.310 N ATOM 22 C LIG 1 -6.298 -0.797 2.300 0.00 0.00 +0.134 C ATOM 23 C LIG 1 -7.189 -1.932 2.826 0.00 0.00 +0.178 C ATOM 24 O LIG 1 -6.488 -2.765 3.759 0.00 0.00 -0.377 OA ATOM 25 C LIG 1 -5.356 -3.361 3.112 0.00 0.00 +0.178 C ATOM 26 C LIG 1 -4.368 -2.298 2.603 0.00 0.00 +0.134 C ENDBRANCH 5 21 BRANCH 10 27 ATOM 27 C LIG 1 1.035 -0.204 1.377 0.00 0.00 +0.127 C BRANCH 27 28 ATOM 28 N LIG 1 1.531 -1.501 0.888 0.00 0.00 -0.295 NA ATOM 29 C LIG 1 2.866 -1.808 1.443 0.00 0.00 +0.104 C ATOM 30 C LIG 1 4.058 -1.469 0.527 0.00 0.00 +0.123 C ATOM 31 N LIG 1 3.933 -2.072 -0.807 0.00 0.00 -0.293 N ATOM 32 C LIG 1 4.995 -2.330 -1.679 0.00 0.00 +0.282 C ATOM 33 O LIG 1 4.819 -3.032 -2.678 0.00 0.00 -0.267 OA ATOM 34 C LIG 1 2.588 -2.514 -1.179 0.00 0.00 +0.123 C ATOM 35 C LIG 1 1.517 -1.579 -0.591 0.00 0.00 +0.104 C BRANCH 32 36 ATOM 36 C LIG 1 6.305 -1.760 -1.403 0.00 0.00 +0.191 A ATOM 37 O LIG 1 6.453 -0.727 -0.522 0.00 0.00 -0.449 OA ATOM 38 C LIG 1 7.772 -0.401 -0.461 0.00 0.00 +0.148 A ATOM 39 C LIG 1 8.491 -1.195 -1.348 0.00 0.00 +0.022 A ATOM 40 C LIG 1 9.879 -1.002 -1.456 0.00 0.00 +0.012 A ATOM 41 C LIG 1 10.490 -0.025 -0.659 0.00 0.00 +0.002 A ATOM 42 C LIG 1 9.740 0.753 0.228 0.00 0.00 +0.017 A ATOM 43 C LIG 1 8.348 0.586 0.343 0.00 0.00 +0.079 A ATOM 44 C LIG 1 7.540 -2.058 -1.955 0.00 0.00 +0.063 A BRANCH 43 45 ATOM 45 C LIG 1 7.522 1.373 1.284 0.00 0.00 +0.245 C ATOM 46 O LIG 1 6.478 0.950 1.763 0.00 0.00 -0.270 OA ATOM 47 N LIG 1 7.969 2.630 1.594 0.00 0.00 -0.325 N ATOM 48 H LIG 1 8.656 3.111 1.032 0.00 0.00 +0.145 HD ATOM 49 H LIG 1 7.335 3.200 2.141 0.00 0.00 +0.145 HD ENDBRANCH 43 45 ENDBRANCH 32 36 ENDBRANCH 27 28 ENDBRANCH 10 27 TORSDOF 6