REMARK Name = BDB063118 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.043 3.174 -0.033 0.00 0.00 +0.125 A ATOM 2 N LIG 1 1.878 2.200 -0.951 0.00 0.00 -0.240 NA ATOM 3 C LIG 1 0.625 1.934 -1.389 0.00 0.00 +0.117 A ATOM 4 C LIG 1 -0.515 2.602 -0.960 0.00 0.00 -0.015 A ATOM 5 C LIG 1 -0.332 3.619 -0.026 0.00 0.00 +0.010 A ATOM 6 C LIG 1 0.952 3.903 0.442 0.00 0.00 +0.044 A ENDROOT BRANCH 1 7 ATOM 7 N LIG 1 3.313 3.498 0.473 0.00 0.00 -0.268 N ATOM 8 H LIG 1 3.530 4.477 0.359 0.00 0.00 +0.156 HD BRANCH 7 12 ATOM 9 C LIG 1 6.879 1.508 -0.153 0.00 0.00 +0.164 A ATOM 10 C LIG 1 5.689 0.816 0.036 0.00 0.00 +0.118 A ATOM 11 N LIG 1 4.511 1.455 0.244 0.00 0.00 -0.211 NA ATOM 12 C LIG 1 4.493 2.792 0.253 0.00 0.00 +0.221 A ATOM 13 N LIG 1 5.598 3.540 0.123 0.00 0.00 -0.219 NA ATOM 14 C LIG 1 6.758 2.881 -0.085 0.00 0.00 +0.162 A BRANCH 10 15 ATOM 15 C LIG 1 5.562 -0.660 0.014 0.00 0.00 +0.006 A ATOM 16 C LIG 1 6.502 -1.504 0.637 0.00 0.00 +0.039 A ATOM 17 C LIG 1 6.355 -2.907 0.611 0.00 0.00 +0.079 A ATOM 18 C LIG 1 5.249 -3.456 -0.038 0.00 0.00 +0.039 A ATOM 19 S LIG 1 5.319 -5.174 0.084 0.00 0.00 -0.075 S ATOM 20 C LIG 1 6.777 -5.041 0.971 0.00 0.00 +0.157 A ATOM 21 C LIG 1 4.284 -2.652 -0.659 0.00 0.00 +0.018 A ATOM 22 N LIG 1 7.223 -3.825 1.186 0.00 0.00 -0.247 NA ATOM 23 C LIG 1 4.459 -1.263 -0.616 0.00 0.00 +0.011 A ENDBRANCH 10 15 BRANCH 9 25 ATOM 24 C LIG 1 9.211 1.573 -0.633 0.00 0.00 +0.277 C ATOM 25 O LIG 1 8.028 0.818 -0.402 0.00 0.00 -0.491 OA ENDBRANCH 9 25 ENDBRANCH 7 12 ENDBRANCH 1 7 BRANCH 4 26 ATOM 26 C LIG 1 -1.877 2.271 -1.513 0.00 0.00 +0.121 C BRANCH 26 27 ATOM 27 N LIG 1 -2.178 0.832 -1.519 0.00 0.00 -0.295 NA ATOM 28 C LIG 1 -3.337 0.551 -2.396 0.00 0.00 +0.104 C ATOM 29 C LIG 1 -4.073 -0.754 -2.052 0.00 0.00 +0.126 C ATOM 30 N LIG 1 -4.581 -0.723 -0.684 0.00 0.00 -0.265 N ATOM 31 C LIG 1 -5.754 -1.376 -0.369 0.00 0.00 +0.403 C ATOM 32 O LIG 1 -6.397 -2.038 -1.173 0.00 0.00 -0.226 OA ATOM 33 C LIG 1 -3.809 0.051 0.286 0.00 0.00 +0.126 C ATOM 34 C LIG 1 -2.352 0.267 -0.162 0.00 0.00 +0.104 C BRANCH 31 35 ATOM 35 O LIG 1 -6.104 -1.185 0.929 0.00 0.00 -0.445 OA BRANCH 35 36 ATOM 36 C LIG 1 -7.306 -1.785 1.476 0.00 0.00 +0.107 C ATOM 37 C LIG 1 -7.234 -3.316 1.436 0.00 0.00 +0.055 C ATOM 38 C LIG 1 -7.329 -1.335 2.945 0.00 0.00 +0.055 C ATOM 39 C LIG 1 -8.563 -1.250 0.782 0.00 0.00 +0.055 C ENDBRANCH 35 36 ENDBRANCH 31 35 ENDBRANCH 26 27 ENDBRANCH 4 26 TORSDOF 8