REMARK Name = BDB031858 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.469 0.311 -1.726 0.00 0.00 -0.041 A ATOM 2 C LIG 1 -2.554 1.380 -1.742 0.00 0.00 +0.031 A ATOM 3 C LIG 1 -1.196 1.104 -1.543 0.00 0.00 +0.068 A ATOM 4 C LIG 1 -0.700 -0.177 -1.348 0.00 0.00 +0.041 A ATOM 5 C LIG 1 0.710 -0.010 -1.167 0.00 0.00 +0.154 A ATOM 6 N LIG 1 1.054 1.280 -1.263 0.00 0.00 -0.157 NA ATOM 7 C LIG 1 -1.604 -1.255 -1.367 0.00 0.00 +0.014 A ATOM 8 N LIG 1 -0.101 1.918 -1.495 0.00 0.00 -0.275 N ATOM 9 H LIG 1 -0.074 2.924 -1.611 0.00 0.00 +0.189 HD ATOM 10 C LIG 1 -2.968 -0.993 -1.561 0.00 0.00 +0.005 A ENDROOT BRANCH 1 15 ATOM 11 C LIG 1 -4.496 -0.768 2.653 0.00 0.00 +0.120 A ATOM 12 C LIG 1 -4.531 -0.077 1.436 0.00 0.00 +0.052 A ATOM 13 C LIG 1 -5.598 -0.290 0.571 0.00 0.00 -0.007 A ATOM 14 C LIG 1 -5.943 0.252 -0.789 0.00 0.00 +0.081 C ATOM 15 C LIG 1 -4.954 0.544 -1.900 0.00 0.00 +0.040 C ATOM 16 C LIG 1 -7.269 -0.396 -1.116 0.00 0.00 +0.228 C ATOM 17 N LIG 1 -7.594 -1.217 -0.051 0.00 0.00 -0.284 N ATOM 18 H LIG 1 -8.441 -1.764 -0.022 0.00 0.00 +0.155 HD ATOM 19 O LIG 1 -7.911 -0.213 -2.136 0.00 0.00 -0.274 OA ATOM 20 C LIG 1 -5.654 1.674 -1.171 0.00 0.00 +0.031 C ATOM 21 C LIG 1 -6.624 -1.168 0.953 0.00 0.00 +0.038 A ATOM 22 C LIG 1 -6.631 -1.849 2.150 0.00 0.00 +0.027 A ATOM 23 C LIG 1 -5.546 -1.639 3.004 0.00 0.00 +0.047 A BRANCH 11 25 ATOM 24 C LIG 1 -2.337 0.053 3.217 0.00 0.00 +0.277 C ATOM 25 O LIG 1 -3.501 -0.677 3.590 0.00 0.00 -0.495 OA ENDBRANCH 11 25 ENDBRANCH 1 15 BRANCH 5 26 ATOM 26 N LIG 1 1.529 -1.068 -0.962 0.00 0.00 -0.279 N ATOM 27 H LIG 1 1.133 -1.999 -0.920 0.00 0.00 +0.155 HD BRANCH 26 28 ATOM 28 C LIG 1 2.870 -1.095 -0.511 0.00 0.00 +0.171 A ATOM 29 C LIG 1 3.576 -2.289 -0.628 0.00 0.00 +0.178 A ATOM 30 C LIG 1 4.894 -2.224 -0.242 0.00 0.00 +0.163 A ATOM 31 N LIG 1 5.493 -1.104 0.213 0.00 0.00 -0.219 NA ATOM 32 C LIG 1 4.741 -0.001 0.316 0.00 0.00 +0.220 A ATOM 33 N LIG 1 3.452 0.021 -0.034 0.00 0.00 -0.195 NA BRANCH 32 34 ATOM 34 N LIG 1 5.325 1.179 0.766 0.00 0.00 -0.297 N ATOM 35 C LIG 1 4.540 2.405 0.577 0.00 0.00 +0.130 C ATOM 36 C LIG 1 4.602 2.886 -0.859 0.00 0.00 +0.185 C ATOM 37 S LIG 1 6.298 3.162 -1.315 0.00 0.00 -0.028 S ATOM 38 O LIG 1 6.825 4.230 -0.484 0.00 0.00 -0.174 OA ATOM 39 O LIG 1 6.362 3.274 -2.761 0.00 0.00 -0.174 OA ATOM 40 C LIG 1 7.110 1.649 -0.853 0.00 0.00 +0.185 C ATOM 41 C LIG 1 6.771 1.309 0.585 0.00 0.00 +0.130 C ENDBRANCH 32 34 BRANCH 29 42 ATOM 42 O LIG 1 2.905 -3.385 -1.095 0.00 0.00 -0.490 OA ATOM 43 C LIG 1 3.675 -4.567 -1.285 0.00 0.00 +0.277 C ENDBRANCH 29 42 ENDBRANCH 26 28 ENDBRANCH 5 26 TORSDOF 6