REMARK Name = BDB036590 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.773 0.792 1.478 0.00 0.00 +0.142 A ATOM 2 C LIG 1 3.984 1.023 0.090 0.00 0.00 +0.078 A ATOM 3 C LIG 1 3.264 0.279 -0.857 0.00 0.00 +0.076 A ATOM 4 C LIG 1 2.365 -0.665 -0.366 0.00 0.00 +0.171 A ATOM 5 C LIG 1 2.135 -0.910 0.973 0.00 0.00 +0.068 A ATOM 6 C LIG 1 1.149 -1.933 0.966 0.00 0.00 +0.188 A ATOM 7 N LIG 1 0.820 -2.280 -0.281 0.00 0.00 -0.061 NA ATOM 8 O LIG 1 1.579 -1.480 -1.115 0.00 0.00 -0.353 OA ATOM 9 C LIG 1 2.846 -0.164 1.930 0.00 0.00 +0.062 A ENDROOT BRANCH 1 11 ATOM 10 C LIG 1 4.597 1.199 3.681 0.00 0.00 +0.277 C ATOM 11 O LIG 1 4.519 1.594 2.317 0.00 0.00 -0.493 OA ENDBRANCH 1 11 BRANCH 2 12 ATOM 12 N LIG 1 4.967 1.982 -0.277 0.00 0.00 -0.297 N ATOM 13 H LIG 1 5.110 2.648 0.485 0.00 0.00 +0.154 HD BRANCH 12 14 ATOM 14 C LIG 1 5.593 2.185 -1.457 0.00 0.00 +0.119 A ATOM 15 N LIG 1 5.828 1.204 -2.386 0.00 0.00 -0.264 N ATOM 16 H LIG 1 5.599 0.221 -2.316 0.00 0.00 +0.190 HD ATOM 17 N LIG 1 6.466 1.636 -3.489 0.00 0.00 -0.177 NA ATOM 18 C LIG 1 6.708 2.918 -3.214 0.00 0.00 +0.068 A ATOM 19 C LIG 1 6.210 3.310 -1.957 0.00 0.00 +0.068 A BRANCH 18 20 ATOM 20 C LIG 1 7.458 3.878 -4.176 0.00 0.00 +0.040 C ATOM 21 C LIG 1 8.962 3.951 -4.098 0.00 0.00 +0.010 C ATOM 22 C LIG 1 8.305 3.325 -5.292 0.00 0.00 +0.010 C ENDBRANCH 18 20 ENDBRANCH 12 14 ENDBRANCH 2 12 BRANCH 6 23 ATOM 23 N LIG 1 0.594 -2.488 2.110 0.00 0.00 -0.196 N ATOM 24 H LIG 1 0.724 -2.032 3.007 0.00 0.00 +0.175 HD BRANCH 23 25 ATOM 25 S LIG 1 -0.705 -3.548 2.104 0.00 0.00 +0.081 S ATOM 26 O LIG 1 -1.139 -3.633 3.487 0.00 0.00 -0.150 OA ATOM 27 O LIG 1 -0.269 -4.738 1.405 0.00 0.00 -0.150 OA BRANCH 25 28 ATOM 28 C LIG 1 -1.976 -2.702 1.215 0.00 0.00 +0.191 A ATOM 29 C LIG 1 -2.288 -1.380 1.553 0.00 0.00 +0.151 A ATOM 30 C LIG 1 -3.245 -0.662 0.821 0.00 0.00 +0.051 A ATOM 31 C LIG 1 -3.961 -1.265 -0.215 0.00 0.00 -0.036 A ATOM 32 C LIG 1 -3.678 -2.612 -0.504 0.00 0.00 +0.051 A ATOM 33 C LIG 1 -2.685 -3.321 0.186 0.00 0.00 +0.151 A BRANCH 31 34 ATOM 34 C LIG 1 -5.047 -0.561 -1.023 0.00 0.00 +0.033 C ATOM 35 C LIG 1 -6.465 -0.931 -0.529 0.00 0.00 +0.092 C ATOM 36 N LIG 1 -6.897 -0.132 0.631 0.00 0.00 -0.305 NA ATOM 37 C LIG 1 -8.210 -0.584 1.095 0.00 0.00 +0.104 C ATOM 38 C LIG 1 -6.941 1.292 0.280 0.00 0.00 +0.084 C ATOM 39 C LIG 1 -5.551 1.795 -0.094 0.00 0.00 +0.016 C ATOM 40 C LIG 1 -4.902 0.964 -1.202 0.00 0.00 +0.010 C ENDBRANCH 31 34 BRANCH 29 41 ATOM 41 O LIG 1 -1.627 -0.738 2.572 0.00 0.00 -0.493 OA ATOM 42 C LIG 1 -2.503 -0.529 3.685 0.00 0.00 +0.277 C ENDBRANCH 29 41 BRANCH 33 43 ATOM 43 O LIG 1 -2.533 -4.648 -0.101 0.00 0.00 -0.493 OA ATOM 44 C LIG 1 -1.841 -4.836 -1.337 0.00 0.00 +0.277 C ENDBRANCH 33 43 ENDBRANCH 25 28 ENDBRANCH 23 25 ENDBRANCH 6 23 TORSDOF 10