REMARK Name = BDB044125 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.093 -0.503 0.250 0.00 0.00 +0.234 C ATOM 2 N LIG 1 -0.135 -0.096 -0.214 0.00 0.00 -0.308 N ATOM 3 H LIG 1 -0.186 0.601 -0.953 0.00 0.00 +0.149 HD ATOM 4 O LIG 1 1.240 -1.190 1.261 0.00 0.00 -0.274 OA ENDROOT BRANCH 1 5 ATOM 5 C LIG 1 2.288 -0.026 -0.593 0.00 0.00 +0.165 C BRANCH 5 8 ATOM 6 O LIG 1 4.902 0.877 -1.163 0.00 0.00 -0.272 OA ATOM 7 C LIG 1 4.746 0.117 -0.209 0.00 0.00 +0.251 C ATOM 8 N LIG 1 3.513 -0.411 0.113 0.00 0.00 -0.301 N ATOM 9 H LIG 1 3.385 -0.950 0.966 0.00 0.00 +0.150 HD BRANCH 7 10 ATOM 10 C LIG 1 5.871 -0.347 0.721 0.00 0.00 +0.324 C BRANCH 10 11 ATOM 11 O LIG 1 7.115 0.204 0.316 0.00 0.00 -0.483 OA BRANCH 11 12 ATOM 12 C LIG 1 8.212 -0.118 1.065 0.00 0.00 +0.121 A ATOM 13 C LIG 1 8.232 -0.962 2.177 0.00 0.00 +0.045 A ATOM 14 C LIG 1 9.433 -1.206 2.851 0.00 0.00 +0.004 A ATOM 15 C LIG 1 10.616 -0.609 2.419 0.00 0.00 +0.000 A ATOM 16 C LIG 1 10.601 0.235 1.311 0.00 0.00 +0.004 A ATOM 17 C LIG 1 9.402 0.477 0.638 0.00 0.00 +0.045 A ENDBRANCH 11 12 ENDBRANCH 10 11 ENDBRANCH 7 10 ENDBRANCH 5 8 BRANCH 5 18 ATOM 18 C LIG 1 2.225 -0.616 -2.016 0.00 0.00 +0.086 C BRANCH 18 19 ATOM 19 C LIG 1 2.150 0.452 -3.054 0.00 0.00 +0.038 A ATOM 20 N LIG 1 3.191 1.318 -3.297 0.00 0.00 -0.348 N ATOM 21 H LIG 1 4.077 1.339 -2.796 0.00 0.00 +0.166 HD ATOM 22 C LIG 1 2.792 2.173 -4.282 0.00 0.00 +0.196 A ATOM 23 N LIG 1 1.573 1.902 -4.691 0.00 0.00 -0.244 NA ATOM 24 C LIG 1 1.165 0.831 -3.940 0.00 0.00 +0.133 A ENDBRANCH 18 19 ENDBRANCH 5 18 ENDBRANCH 1 5 BRANCH 2 25 ATOM 25 C LIG 1 -1.375 -0.335 0.513 0.00 0.00 +0.102 C BRANCH 25 26 ATOM 26 C LIG 1 -2.579 -0.459 -0.460 0.00 0.00 +0.144 C BRANCH 26 27 ATOM 27 O LIG 1 -2.603 0.655 -1.356 0.00 0.00 -0.389 OA ATOM 28 H LIG 1 -3.229 0.428 -2.071 0.00 0.00 +0.210 HD ENDBRANCH 26 27 BRANCH 26 29 ATOM 29 C LIG 1 -2.492 -1.764 -1.272 0.00 0.00 +0.102 C BRANCH 29 30 ATOM 30 S LIG 1 -3.878 -1.962 -2.459 0.00 0.00 -0.155 S BRANCH 30 31 ATOM 31 C LIG 1 -5.328 -2.108 -1.337 0.00 0.00 +0.047 C ATOM 32 C LIG 1 -5.214 -3.308 -0.389 0.00 0.00 +0.014 C ATOM 33 C LIG 1 -6.479 -3.480 0.453 0.00 0.00 +0.001 C ATOM 34 C LIG 1 -7.729 -3.578 -0.414 0.00 0.00 +0.000 C ATOM 35 C LIG 1 -7.846 -2.386 -1.358 0.00 0.00 +0.001 C ATOM 36 C LIG 1 -6.588 -2.220 -2.209 0.00 0.00 +0.014 C ENDBRANCH 30 31 ENDBRANCH 29 30 ENDBRANCH 26 29 ENDBRANCH 25 26 BRANCH 25 37 ATOM 37 C LIG 1 -1.602 0.681 1.663 0.00 0.00 +0.028 C BRANCH 37 38 ATOM 38 C LIG 1 -0.960 2.089 1.582 0.00 0.00 -0.009 C ATOM 39 C LIG 1 -1.147 2.837 2.920 0.00 0.00 +0.003 C ATOM 40 C LIG 1 -2.583 3.309 3.149 0.00 0.00 +0.000 C ATOM 41 C LIG 1 -3.104 4.135 1.976 0.00 0.00 +0.000 C ATOM 42 C LIG 1 -2.921 3.417 0.642 0.00 0.00 +0.000 C ATOM 43 C LIG 1 -1.472 2.981 0.444 0.00 0.00 +0.003 C ENDBRANCH 37 38 ENDBRANCH 25 37 ENDBRANCH 2 25 TORSDOF 15