REMARK Name = BDB007261 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.212 -0.815 -0.666 0.00 0.00 -0.244 N ATOM 2 C LIG 1 -3.377 0.009 -0.282 0.00 0.00 +0.143 C ATOM 3 C LIG 1 -4.462 -0.775 0.445 0.00 0.00 -0.015 A ATOM 4 C LIG 1 -4.655 -2.123 0.142 0.00 0.00 -0.030 A ATOM 5 C LIG 1 -5.682 -2.857 0.762 0.00 0.00 +0.053 A ATOM 6 C LIG 1 -6.521 -2.251 1.699 0.00 0.00 +0.162 A ATOM 7 C LIG 1 -6.331 -0.894 1.988 0.00 0.00 +0.163 A ATOM 8 C LIG 1 -3.775 -2.744 -0.898 0.00 0.00 +0.132 C ATOM 9 C LIG 1 -5.296 -0.169 1.393 0.00 0.00 +0.055 A ATOM 10 C LIG 1 -2.359 -2.188 -0.932 0.00 0.00 +0.226 C ATOM 11 O LIG 1 -1.464 -2.976 -1.247 0.00 0.00 -0.275 OA ENDROOT BRANCH 2 12 ATOM 12 C LIG 1 -3.956 0.834 -1.442 0.00 0.00 -0.022 A ATOM 13 C LIG 1 -4.532 2.092 -1.173 0.00 0.00 +0.007 A ATOM 14 C LIG 1 -5.063 2.879 -2.200 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -5.031 2.413 -3.510 0.00 0.00 +0.041 A ATOM 16 CL LIG 1 -5.695 3.368 -4.775 0.00 0.00 -0.084 Cl ATOM 17 C LIG 1 -4.466 1.173 -3.801 0.00 0.00 +0.020 A ATOM 18 C LIG 1 -3.934 0.387 -2.774 0.00 0.00 +0.007 A ENDBRANCH 2 12 BRANCH 1 22 ATOM 19 C LIG 1 1.571 1.048 -1.498 0.00 0.00 +0.048 A ATOM 20 C LIG 1 1.303 -0.318 -1.528 0.00 0.00 +0.136 A ATOM 21 N LIG 1 0.111 -0.914 -1.249 0.00 0.00 -0.238 NA ATOM 22 C LIG 1 -0.941 -0.168 -0.887 0.00 0.00 +0.128 A ATOM 23 C LIG 1 -0.766 1.208 -0.770 0.00 0.00 +0.046 A ATOM 24 C LIG 1 0.475 1.800 -1.070 0.00 0.00 +0.028 A BRANCH 19 25 ATOM 25 N LIG 1 2.810 1.619 -1.816 0.00 0.00 -0.332 N ATOM 26 C LIG 1 2.872 3.073 -1.978 0.00 0.00 +0.129 C BRANCH 25 27 ATOM 27 C LIG 1 3.772 0.862 -2.643 0.00 0.00 +0.108 C BRANCH 27 31 ATOM 28 C LIG 1 6.962 0.214 0.404 0.00 0.00 +0.054 C ATOM 29 C LIG 1 6.035 -0.948 0.004 0.00 0.00 +0.019 C ATOM 30 C LIG 1 4.742 -0.469 -0.658 0.00 0.00 +0.006 C ATOM 31 C LIG 1 5.035 0.427 -1.869 0.00 0.00 +0.006 C ATOM 32 C LIG 1 5.915 1.611 -1.442 0.00 0.00 +0.006 C ATOM 33 C LIG 1 7.220 1.134 -0.801 0.00 0.00 +0.019 C BRANCH 28 34 ATOM 34 N LIG 1 8.187 -0.379 0.957 0.00 0.00 -0.305 NA ATOM 35 H LIG 1 8.649 -0.939 0.239 0.00 0.00 +0.123 HD BRANCH 34 36 ATOM 36 C LIG 1 9.156 0.617 1.449 0.00 0.00 +0.177 C BRANCH 36 40 ATOM 37 C LIG 1 10.746 -1.888 3.814 0.00 0.00 +0.128 C ATOM 38 N LIG 1 9.853 -0.981 3.144 0.00 0.00 -0.317 N ATOM 39 H LIG 1 8.866 -1.217 3.082 0.00 0.00 +0.148 HD ATOM 40 C LIG 1 10.299 -0.122 2.159 0.00 0.00 +0.227 C ATOM 41 O LIG 1 11.482 0.044 1.871 0.00 0.00 -0.274 OA ENDBRANCH 36 40 ENDBRANCH 34 36 ENDBRANCH 28 34 ENDBRANCH 27 31 ENDBRANCH 25 27 ENDBRANCH 19 25 ENDBRANCH 1 22 BRANCH 6 42 ATOM 42 O LIG 1 -7.555 -2.872 2.350 0.00 0.00 -0.491 OA ATOM 43 C LIG 1 -7.710 -4.270 2.150 0.00 0.00 +0.277 C ENDBRANCH 6 42 BRANCH 7 44 ATOM 44 O LIG 1 -7.135 -0.274 2.911 0.00 0.00 -0.486 OA BRANCH 44 45 ATOM 45 C LIG 1 -8.068 0.634 2.301 0.00 0.00 +0.167 C ATOM 46 C LIG 1 -8.554 1.580 3.398 0.00 0.00 +0.051 C ATOM 47 C LIG 1 -9.255 -0.114 1.691 0.00 0.00 +0.051 C ENDBRANCH 44 45 ENDBRANCH 7 44 TORSDOF 11