REMARK Name = BDB036698 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.439 -1.537 2.896 0.00 0.00 -0.196 N ATOM 2 H LIG 1 0.244 -0.886 3.649 0.00 0.00 +0.175 HD ENDROOT BRANCH 1 8 ATOM 3 C LIG 1 -3.616 0.444 1.948 0.00 0.00 +0.142 A ATOM 4 C LIG 1 -4.011 0.159 0.612 0.00 0.00 +0.078 A ATOM 5 C LIG 1 -3.189 -0.634 -0.205 0.00 0.00 +0.076 A ATOM 6 C LIG 1 -2.007 -1.104 0.360 0.00 0.00 +0.171 A ATOM 7 C LIG 1 -1.598 -0.850 1.654 0.00 0.00 +0.068 A ATOM 8 C LIG 1 -0.355 -1.530 1.757 0.00 0.00 +0.188 A ATOM 9 N LIG 1 -0.042 -2.144 0.614 0.00 0.00 -0.061 NA ATOM 10 O LIG 1 -1.077 -1.874 -0.262 0.00 0.00 -0.353 OA ATOM 11 C LIG 1 -2.413 -0.053 2.478 0.00 0.00 +0.062 A BRANCH 3 13 ATOM 12 C LIG 1 -4.235 1.452 4.029 0.00 0.00 +0.277 C ATOM 13 O LIG 1 -4.494 1.248 2.646 0.00 0.00 -0.493 OA ENDBRANCH 3 13 BRANCH 4 14 ATOM 14 N LIG 1 -5.263 0.662 0.170 0.00 0.00 -0.297 N ATOM 15 H LIG 1 -5.535 1.476 0.725 0.00 0.00 +0.154 HD BRANCH 14 16 ATOM 16 C LIG 1 -6.047 0.274 -0.860 0.00 0.00 +0.119 A ATOM 17 N LIG 1 -6.069 -0.995 -1.376 0.00 0.00 -0.264 N ATOM 18 H LIG 1 -5.534 -1.796 -1.066 0.00 0.00 +0.190 HD ATOM 19 N LIG 1 -6.943 -1.161 -2.384 0.00 0.00 -0.177 NA ATOM 20 C LIG 1 -7.534 0.032 -2.477 0.00 0.00 +0.068 A ATOM 21 C LIG 1 -7.030 0.956 -1.540 0.00 0.00 +0.068 A BRANCH 20 22 ATOM 22 C LIG 1 -8.651 0.302 -3.524 0.00 0.00 +0.040 C ATOM 23 C LIG 1 -8.590 1.545 -4.373 0.00 0.00 +0.010 C ATOM 24 C LIG 1 -9.659 1.403 -3.326 0.00 0.00 +0.010 C ENDBRANCH 20 22 ENDBRANCH 14 16 ENDBRANCH 4 14 ENDBRANCH 1 8 BRANCH 1 25 ATOM 25 S LIG 1 2.004 -2.131 2.943 0.00 0.00 +0.081 S ATOM 26 O LIG 1 2.558 -1.675 4.205 0.00 0.00 -0.150 OA ATOM 27 O LIG 1 1.931 -3.547 2.650 0.00 0.00 -0.150 OA BRANCH 25 28 ATOM 28 C LIG 1 2.861 -1.250 1.665 0.00 0.00 +0.191 A ATOM 29 C LIG 1 3.641 -1.918 0.714 0.00 0.00 +0.151 A ATOM 30 C LIG 1 4.314 -1.196 -0.277 0.00 0.00 +0.061 A ATOM 31 C LIG 1 4.202 0.194 -0.323 0.00 0.00 +0.044 A ATOM 32 C LIG 1 3.408 0.867 0.608 0.00 0.00 +0.061 A ATOM 33 C LIG 1 2.767 0.152 1.625 0.00 0.00 +0.151 A BRANCH 31 34 ATOM 34 C LIG 1 4.874 0.984 -1.377 0.00 0.00 +0.247 C ATOM 35 N LIG 1 6.227 0.810 -1.581 0.00 0.00 -0.295 N ATOM 36 C LIG 1 6.914 1.535 -2.642 0.00 0.00 +0.145 C ATOM 37 C LIG 1 8.358 1.059 -2.564 0.00 0.00 +0.185 C ATOM 38 F LIG 1 8.500 -0.078 -3.301 0.00 0.00 -0.244 F ATOM 39 C LIG 1 8.531 0.705 -1.097 0.00 0.00 +0.057 C ATOM 40 C LIG 1 7.181 0.092 -0.745 0.00 0.00 +0.111 C ATOM 41 O LIG 1 4.201 1.789 -2.015 0.00 0.00 -0.270 OA ENDBRANCH 31 34 BRANCH 29 42 ATOM 42 O LIG 1 3.876 -3.263 0.787 0.00 0.00 -0.493 OA ATOM 43 C LIG 1 3.180 -3.973 -0.241 0.00 0.00 +0.277 C ENDBRANCH 29 42 BRANCH 33 44 ATOM 44 O LIG 1 1.993 0.810 2.548 0.00 0.00 -0.493 OA ATOM 45 C LIG 1 2.708 1.841 3.234 0.00 0.00 +0.277 C ENDBRANCH 33 44 ENDBRANCH 25 28 ENDBRANCH 1 25 TORSDOF 10