REMARK Name = BDB036640 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.947 -0.641 -0.738 0.00 0.00 +0.142 A ATOM 2 C LIG 1 3.976 0.468 0.153 0.00 0.00 +0.078 A ATOM 3 C LIG 1 2.986 0.598 1.139 0.00 0.00 +0.076 A ATOM 4 C LIG 1 2.010 -0.394 1.185 0.00 0.00 +0.171 A ATOM 5 C LIG 1 1.955 -1.484 0.339 0.00 0.00 +0.068 A ATOM 6 C LIG 1 0.801 -2.191 0.770 0.00 0.00 +0.188 A ATOM 7 N LIG 1 0.210 -1.575 1.797 0.00 0.00 -0.061 NA ATOM 8 O LIG 1 0.967 -0.446 2.053 0.00 0.00 -0.353 OA ATOM 9 C LIG 1 2.942 -1.621 -0.655 0.00 0.00 +0.062 A ENDROOT BRANCH 1 11 ATOM 10 C LIG 1 5.076 -1.806 -2.498 0.00 0.00 +0.277 C ATOM 11 O LIG 1 4.958 -0.651 -1.675 0.00 0.00 -0.493 OA ENDBRANCH 1 11 BRANCH 2 12 ATOM 12 N LIG 1 5.051 1.388 0.027 0.00 0.00 -0.297 N ATOM 13 H LIG 1 5.444 1.347 -0.915 0.00 0.00 +0.154 HD BRANCH 12 14 ATOM 14 C LIG 1 5.533 2.295 0.905 0.00 0.00 +0.119 A ATOM 15 N LIG 1 5.442 2.173 2.267 0.00 0.00 -0.264 N ATOM 16 H LIG 1 5.034 1.411 2.793 0.00 0.00 +0.190 HD ATOM 17 N LIG 1 6.005 3.190 2.946 0.00 0.00 -0.177 NA ATOM 18 C LIG 1 6.526 3.946 1.978 0.00 0.00 +0.068 A ATOM 19 C LIG 1 6.277 3.433 0.691 0.00 0.00 +0.068 A BRANCH 18 20 ATOM 20 C LIG 1 7.307 5.255 2.258 0.00 0.00 +0.040 C ATOM 21 C LIG 1 8.390 5.255 3.306 0.00 0.00 +0.010 C ATOM 22 C LIG 1 8.757 5.351 1.854 0.00 0.00 +0.010 C ENDBRANCH 18 20 ENDBRANCH 12 14 ENDBRANCH 2 12 BRANCH 6 23 ATOM 23 N LIG 1 0.342 -3.363 0.185 0.00 0.00 -0.196 N ATOM 24 H LIG 1 0.716 -3.655 -0.712 0.00 0.00 +0.175 HD BRANCH 23 25 ATOM 25 S LIG 1 -1.164 -4.035 0.494 0.00 0.00 +0.081 S ATOM 26 O LIG 1 -1.180 -4.408 1.893 0.00 0.00 -0.150 OA ATOM 27 O LIG 1 -1.357 -5.042 -0.533 0.00 0.00 -0.150 OA BRANCH 25 28 ATOM 28 C LIG 1 -2.313 -2.732 0.158 0.00 0.00 +0.191 A ATOM 29 C LIG 1 -2.204 -2.021 -1.045 0.00 0.00 +0.151 A ATOM 30 C LIG 1 -3.061 -0.947 -1.309 0.00 0.00 +0.052 A ATOM 31 C LIG 1 -4.084 -0.612 -0.413 0.00 0.00 -0.026 A ATOM 32 C LIG 1 -4.219 -1.361 0.763 0.00 0.00 +0.052 A ATOM 33 C LIG 1 -3.330 -2.404 1.057 0.00 0.00 +0.151 A BRANCH 29 34 ATOM 34 O LIG 1 -1.224 -2.330 -1.956 0.00 0.00 -0.493 OA ATOM 35 C LIG 1 -1.795 -2.843 -3.164 0.00 0.00 +0.277 C ENDBRANCH 29 34 BRANCH 33 36 ATOM 36 O LIG 1 -3.574 -3.151 2.176 0.00 0.00 -0.493 OA ATOM 37 C LIG 1 -3.189 -2.451 3.361 0.00 0.00 +0.277 C ENDBRANCH 33 36 BRANCH 31 38 ATOM 38 C LIG 1 -5.027 0.535 -0.714 0.00 0.00 +0.119 C BRANCH 38 39 ATOM 39 N LIG 1 -5.729 0.351 -1.995 0.00 0.00 -0.298 NA ATOM 40 C LIG 1 -6.669 1.468 -2.235 0.00 0.00 +0.089 C ATOM 41 C LIG 1 -7.817 0.621 -1.649 0.00 0.00 +0.014 C ATOM 42 C LIG 1 -9.121 0.606 -2.421 0.00 0.00 +0.010 C ATOM 43 C LIG 1 -6.872 -0.581 -1.854 0.00 0.00 +0.089 C ENDBRANCH 38 39 ENDBRANCH 31 38 ENDBRANCH 25 28 ENDBRANCH 23 25 ENDBRANCH 6 23 TORSDOF 11