REMARK Name = BDB013400 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.794 0.776 0.073 0.00 0.00 -0.039 A ATOM 2 C LIG 1 -0.275 -0.027 0.495 0.00 0.00 +0.009 A ATOM 3 C LIG 1 -1.207 0.420 1.454 0.00 0.00 -0.028 A ATOM 4 C LIG 1 -1.055 1.704 2.012 0.00 0.00 -0.046 A ATOM 5 C LIG 1 -1.993 2.241 3.057 0.00 0.00 +0.044 C ATOM 6 C LIG 1 0.014 2.508 1.586 0.00 0.00 +0.004 A ATOM 7 C LIG 1 0.925 2.053 0.629 0.00 0.00 +0.004 A ENDROOT BRANCH 1 8 ATOM 8 C LIG 1 1.776 0.246 -0.970 0.00 0.00 +0.060 C BRANCH 8 15 ATOM 9 C LIG 1 5.485 1.044 -0.121 0.00 0.00 +0.147 A ATOM 10 C LIG 1 5.743 -0.068 0.687 0.00 0.00 +0.130 A ATOM 11 C LIG 1 4.801 -1.048 0.962 0.00 0.00 +0.117 A ATOM 12 N LIG 1 5.347 -2.002 1.780 0.00 0.00 -0.129 NA ATOM 13 N LIG 1 6.604 -1.659 2.029 0.00 0.00 -0.065 NA ATOM 14 C LIG 1 3.516 -0.945 0.414 0.00 0.00 +0.036 A ATOM 15 C LIG 1 3.199 0.155 -0.408 0.00 0.00 -0.034 A ATOM 16 N LIG 1 6.842 -0.503 1.379 0.00 0.00 -0.243 N ATOM 17 C LIG 1 8.134 0.122 1.470 0.00 0.00 +0.175 C ATOM 18 C LIG 1 4.185 1.134 -0.649 0.00 0.00 +0.052 A BRANCH 9 20 ATOM 19 C LIG 1 6.298 2.905 -1.351 0.00 0.00 +0.277 C ATOM 20 O LIG 1 6.490 1.948 -0.315 0.00 0.00 -0.493 OA ENDBRANCH 9 20 ENDBRANCH 8 15 BRANCH 8 21 ATOM 21 C LIG 1 1.611 1.031 -2.282 0.00 0.00 +0.133 C BRANCH 21 22 ATOM 22 C LIG 1 2.366 0.369 -3.397 0.00 0.00 +0.306 C ATOM 23 O LIG 1 2.215 -0.772 -3.799 0.00 0.00 -0.251 OA BRANCH 22 24 ATOM 24 O LIG 1 3.279 1.181 -3.966 0.00 0.00 -0.481 OA ATOM 25 H LIG 1 3.688 0.618 -4.658 0.00 0.00 +0.295 HD ENDBRANCH 22 24 ENDBRANCH 21 22 ENDBRANCH 8 21 ENDBRANCH 1 8 BRANCH 3 26 ATOM 26 C LIG 1 -2.323 -0.530 1.851 0.00 0.00 +0.145 C BRANCH 26 27 ATOM 27 N LIG 1 -3.150 -0.935 0.691 0.00 0.00 -0.169 NA ATOM 28 S LIG 1 -3.606 -2.561 0.692 0.00 0.00 +0.065 S ATOM 29 O LIG 1 -2.391 -3.327 0.492 0.00 0.00 -0.153 OA ATOM 30 O LIG 1 -4.440 -2.805 1.848 0.00 0.00 -0.153 OA ATOM 31 C LIG 1 -4.583 -2.673 -0.767 0.00 0.00 +0.147 A ATOM 32 C LIG 1 -5.786 -1.973 -0.820 0.00 0.00 +0.147 A ATOM 33 C LIG 1 -6.591 -2.068 -1.953 0.00 0.00 +0.047 A ATOM 34 C LIG 1 -6.167 -2.827 -3.046 0.00 0.00 +0.004 A ATOM 35 C LIG 1 -4.947 -3.506 -2.999 0.00 0.00 +0.002 A ATOM 36 O LIG 1 -6.264 -1.267 0.240 0.00 0.00 -0.486 OA ATOM 37 C LIG 1 -5.579 -0.042 0.551 0.00 0.00 +0.186 C ATOM 38 C LIG 1 -5.831 0.258 2.028 0.00 0.00 +0.053 C ATOM 39 C LIG 1 -4.151 -3.436 -1.856 0.00 0.00 +0.032 A ATOM 40 C LIG 1 -4.086 0.100 0.180 0.00 0.00 +0.154 C ENDBRANCH 26 27 ENDBRANCH 3 26 TORSDOF 8