REMARK Name = BDB036689 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.649 1.064 -2.530 0.00 0.00 +0.142 A ATOM 2 C LIG 1 3.317 0.508 -1.404 0.00 0.00 +0.078 A ATOM 3 C LIG 1 2.756 0.639 -0.124 0.00 0.00 +0.076 A ATOM 4 C LIG 1 1.548 1.324 -0.034 0.00 0.00 +0.171 A ATOM 5 C LIG 1 0.876 1.878 -1.106 0.00 0.00 +0.068 A ATOM 6 C LIG 1 -0.284 2.453 -0.520 0.00 0.00 +0.188 A ATOM 7 N LIG 1 -0.305 2.260 0.802 0.00 0.00 -0.061 NA ATOM 8 O LIG 1 0.842 1.549 1.104 0.00 0.00 -0.353 OA ATOM 9 C LIG 1 1.429 1.749 -2.393 0.00 0.00 +0.062 A ENDROOT BRANCH 1 11 ATOM 10 C LIG 1 2.759 1.523 -4.877 0.00 0.00 +0.277 C ATOM 11 O LIG 1 3.285 0.856 -3.736 0.00 0.00 -0.493 OA ENDBRANCH 1 11 BRANCH 2 12 ATOM 12 N LIG 1 4.567 -0.131 -1.626 0.00 0.00 -0.297 N ATOM 13 H LIG 1 4.636 -0.447 -2.595 0.00 0.00 +0.154 HD BRANCH 12 14 ATOM 14 C LIG 1 5.559 -0.432 -0.759 0.00 0.00 +0.119 A ATOM 15 N LIG 1 5.822 0.276 0.385 0.00 0.00 -0.264 N ATOM 16 H LIG 1 5.343 1.101 0.724 0.00 0.00 +0.190 HD ATOM 17 N LIG 1 6.872 -0.188 1.086 0.00 0.00 -0.177 NA ATOM 18 C LIG 1 7.315 -1.195 0.333 0.00 0.00 +0.068 A ATOM 19 C LIG 1 6.557 -1.376 -0.839 0.00 0.00 +0.068 A BRANCH 18 20 ATOM 20 C LIG 1 8.554 -2.049 0.707 0.00 0.00 +0.040 C ATOM 21 C LIG 1 8.380 -3.521 0.982 0.00 0.00 +0.010 C ATOM 22 C LIG 1 8.684 -2.581 2.111 0.00 0.00 +0.010 C ENDBRANCH 18 20 ENDBRANCH 12 14 ENDBRANCH 2 12 BRANCH 6 23 ATOM 23 N LIG 1 -1.273 3.114 -1.234 0.00 0.00 -0.196 N ATOM 24 H LIG 1 -1.291 3.048 -2.247 0.00 0.00 +0.175 HD BRANCH 23 25 ATOM 25 S LIG 1 -2.761 3.546 -0.593 0.00 0.00 +0.081 S ATOM 26 O LIG 1 -3.576 3.927 -1.732 0.00 0.00 -0.150 OA ATOM 27 O LIG 1 -2.505 4.496 0.469 0.00 0.00 -0.150 OA BRANCH 25 28 ATOM 28 C LIG 1 -3.431 2.035 0.035 0.00 0.00 +0.191 A ATOM 29 C LIG 1 -3.959 1.942 1.319 0.00 0.00 +0.152 A ATOM 30 C LIG 1 -4.473 0.718 1.783 0.00 0.00 +0.071 A ATOM 31 C LIG 1 -4.451 -0.450 1.007 0.00 0.00 +0.037 A ATOM 32 C LIG 1 -3.909 -0.327 -0.280 0.00 0.00 +0.071 A ATOM 33 C LIG 1 -3.441 0.899 -0.778 0.00 0.00 +0.152 A BRANCH 31 34 ATOM 34 N LIG 1 -4.916 -1.655 1.484 0.00 0.00 -0.327 N ATOM 35 C LIG 1 -5.219 -2.806 0.620 0.00 0.00 +0.142 C ATOM 36 C LIG 1 -6.114 -3.710 1.473 0.00 0.00 +0.185 C ATOM 37 F LIG 1 -7.421 -3.398 1.249 0.00 0.00 -0.244 F ATOM 38 C LIG 1 -5.764 -3.333 2.897 0.00 0.00 +0.057 C ATOM 39 C LIG 1 -5.545 -1.826 2.794 0.00 0.00 +0.108 C ENDBRANCH 31 34 BRANCH 29 40 ATOM 40 O LIG 1 -4.109 3.043 2.117 0.00 0.00 -0.493 OA ATOM 41 C LIG 1 -3.188 3.021 3.210 0.00 0.00 +0.277 C ENDBRANCH 29 40 BRANCH 33 42 ATOM 42 O LIG 1 -2.941 0.942 -2.057 0.00 0.00 -0.493 OA ATOM 43 C LIG 1 -3.998 0.818 -3.015 0.00 0.00 +0.277 C ENDBRANCH 33 42 ENDBRANCH 25 28 ENDBRANCH 23 25 ENDBRANCH 6 23 TORSDOF 10