REMARK Name = BDB020581 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.651 0.512 -0.608 0.00 0.00 -0.281 N ATOM 2 H LIG 1 -1.890 -0.471 -0.644 0.00 0.00 +0.155 HD ENDROOT BRANCH 1 3 ATOM 3 C LIG 1 -2.736 1.277 -0.211 0.00 0.00 +0.221 A ATOM 4 N LIG 1 -3.872 0.589 -0.001 0.00 0.00 -0.198 NA ATOM 5 C LIG 1 -4.979 1.249 0.398 0.00 0.00 +0.147 A ATOM 6 C LIG 1 -4.960 2.627 0.577 0.00 0.00 +0.099 A ATOM 7 CL LIG 1 -6.335 3.538 1.065 0.00 0.00 -0.078 Cl ATOM 8 C LIG 1 -3.761 3.253 0.338 0.00 0.00 +0.137 A ATOM 9 N LIG 1 -2.647 2.604 -0.052 0.00 0.00 -0.221 NA BRANCH 5 10 ATOM 10 N LIG 1 -6.202 0.553 0.614 0.00 0.00 -0.297 N ATOM 11 H LIG 1 -6.599 0.904 1.497 0.00 0.00 +0.154 HD BRANCH 10 12 ATOM 12 C LIG 1 -6.550 -0.803 0.401 0.00 0.00 +0.058 A ATOM 13 C LIG 1 -7.737 -1.347 0.939 0.00 0.00 +0.110 A ATOM 14 C LIG 1 -8.100 -2.689 0.730 0.00 0.00 +0.029 A ATOM 15 C LIG 1 -7.318 -3.497 -0.086 0.00 0.00 +0.002 A ATOM 16 C LIG 1 -6.189 -2.964 -0.696 0.00 0.00 +0.002 A ATOM 17 C LIG 1 -5.822 -1.632 -0.465 0.00 0.00 +0.025 A BRANCH 13 18 ATOM 18 S LIG 1 -8.829 -0.343 1.931 0.00 0.00 +0.001 S ATOM 19 O LIG 1 -7.975 0.581 2.662 0.00 0.00 -0.169 OA ATOM 20 O LIG 1 -9.727 -1.229 2.647 0.00 0.00 -0.169 OA BRANCH 18 21 ATOM 21 C LIG 1 -9.778 0.602 0.729 0.00 0.00 +0.130 C ATOM 22 C LIG 1 -10.666 1.612 1.452 0.00 0.00 +0.032 C ATOM 23 C LIG 1 -10.618 -0.295 -0.173 0.00 0.00 +0.032 C ENDBRANCH 18 21 ENDBRANCH 13 18 ENDBRANCH 10 12 ENDBRANCH 5 10 ENDBRANCH 1 3 BRANCH 1 25 ATOM 24 C LIG 1 0.530 -0.303 -1.260 0.00 0.00 +0.143 A ATOM 25 C LIG 1 -0.309 0.779 -0.918 0.00 0.00 +0.076 A ATOM 26 C LIG 1 0.246 2.056 -0.919 0.00 0.00 +0.029 A ATOM 27 C LIG 1 1.596 2.254 -1.238 0.00 0.00 +0.025 A ATOM 28 C LIG 1 2.454 1.193 -1.563 0.00 0.00 +0.033 A ATOM 29 C LIG 1 1.881 -0.087 -1.586 0.00 0.00 +0.070 A BRANCH 28 30 ATOM 30 N LIG 1 3.790 1.444 -1.882 0.00 0.00 -0.330 N ATOM 31 C LIG 1 4.560 2.291 -0.962 0.00 0.00 +0.106 C ATOM 32 C LIG 1 5.285 1.427 0.072 0.00 0.00 +0.038 C ATOM 33 C LIG 1 6.209 0.393 -0.612 0.00 0.00 +0.060 C ATOM 34 C LIG 1 5.361 -0.443 -1.598 0.00 0.00 +0.038 C ATOM 35 C LIG 1 4.606 0.448 -2.583 0.00 0.00 +0.106 C BRANCH 33 36 ATOM 36 N LIG 1 6.907 -0.509 0.333 0.00 0.00 -0.297 NA ATOM 37 C LIG 1 7.967 -1.325 -0.304 0.00 0.00 +0.100 C ATOM 38 C LIG 1 9.391 -1.117 0.266 0.00 0.00 +0.099 C ATOM 39 N LIG 1 9.474 -1.337 1.717 0.00 0.00 -0.303 NA ATOM 40 C LIG 1 10.716 -0.798 2.260 0.00 0.00 +0.105 C ATOM 41 C LIG 1 8.287 -0.810 2.414 0.00 0.00 +0.099 C ATOM 42 C LIG 1 7.398 0.131 1.565 0.00 0.00 +0.100 C ENDBRANCH 33 36 ENDBRANCH 28 30 BRANCH 24 44 ATOM 43 C LIG 1 0.739 -2.677 -1.454 0.00 0.00 +0.277 C ATOM 44 O LIG 1 -0.086 -1.537 -1.247 0.00 0.00 -0.493 OA ENDBRANCH 24 44 ENDBRANCH 1 25 TORSDOF 9