REMARK Name = BDB027594 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.468 -2.196 -0.701 0.00 0.00 +0.247 C ATOM 2 N LIG 1 -1.146 -1.891 -0.442 0.00 0.00 -0.296 N ATOM 3 C LIG 1 -0.621 -0.701 0.227 0.00 0.00 +0.130 C ATOM 4 C LIG 1 0.908 -0.865 0.178 0.00 0.00 +0.092 C ATOM 5 C LIG 1 1.061 -2.388 0.242 0.00 0.00 +0.043 C ATOM 6 C LIG 1 -0.118 -2.908 -0.571 0.00 0.00 +0.110 C ATOM 7 O LIG 1 -2.844 -3.305 -1.070 0.00 0.00 -0.270 OA ENDROOT BRANCH 1 12 ATOM 8 C LIG 1 -5.492 0.786 -0.096 0.00 0.00 +0.037 A ATOM 9 C LIG 1 -5.537 -0.435 0.616 0.00 0.00 -0.029 A ATOM 10 C LIG 1 -6.631 -0.758 1.599 0.00 0.00 +0.045 C ATOM 11 C LIG 1 -4.531 -1.396 0.404 0.00 0.00 +0.018 A ATOM 12 C LIG 1 -3.489 -1.148 -0.491 0.00 0.00 +0.037 A ATOM 13 C LIG 1 -3.460 0.038 -1.218 0.00 0.00 +0.015 A ATOM 14 C LIG 1 -4.453 1.001 -1.012 0.00 0.00 +0.024 A BRANCH 8 16 ATOM 15 C LIG 1 -6.602 3.015 -0.391 0.00 0.00 +0.241 C ATOM 16 N LIG 1 -6.512 1.742 0.126 0.00 0.00 -0.282 N ATOM 17 H LIG 1 -7.234 1.479 0.779 0.00 0.00 +0.155 HD ATOM 18 O LIG 1 -5.777 3.609 -1.074 0.00 0.00 -0.271 OA BRANCH 15 20 ATOM 19 C LIG 1 -9.039 3.188 0.195 0.00 0.00 +0.013 C ATOM 20 C LIG 1 -7.834 3.747 0.018 0.00 0.00 +0.060 C ENDBRANCH 15 20 ENDBRANCH 8 16 ENDBRANCH 1 12 BRANCH 4 21 ATOM 21 N LIG 1 1.424 -0.316 -1.074 0.00 0.00 -0.309 N ATOM 22 H LIG 1 1.026 -0.698 -1.926 0.00 0.00 +0.149 HD BRANCH 21 23 ATOM 23 C LIG 1 2.797 -0.301 -1.230 0.00 0.00 +0.216 A ATOM 24 N LIG 1 3.599 -0.155 -0.166 0.00 0.00 -0.214 NA ATOM 25 C LIG 1 4.921 -0.144 -0.369 0.00 0.00 +0.078 A ATOM 26 C LIG 1 5.483 -0.282 -1.641 0.00 0.00 +0.019 A ATOM 27 C LIG 1 6.880 -0.267 -1.832 0.00 0.00 +0.013 A ATOM 28 C LIG 1 7.726 -0.105 -0.738 0.00 0.00 +0.028 A ATOM 29 C LIG 1 7.165 0.046 0.529 0.00 0.00 +0.090 A ATOM 30 C LIG 1 4.567 -0.435 -2.667 0.00 0.00 +0.124 A ATOM 31 C LIG 1 5.777 0.012 0.711 0.00 0.00 +0.055 A ATOM 32 N LIG 1 3.234 -0.449 -2.485 0.00 0.00 -0.222 NA BRANCH 29 33 ATOM 33 S LIG 1 8.214 0.235 1.948 0.00 0.00 -0.006 S ATOM 34 O LIG 1 9.562 -0.115 1.543 0.00 0.00 -0.170 OA ATOM 35 O LIG 1 7.569 -0.446 3.054 0.00 0.00 -0.170 OA ATOM 36 C LIG 1 8.173 1.980 2.263 0.00 0.00 +0.200 C ENDBRANCH 29 33 ENDBRANCH 21 23 ENDBRANCH 4 21 TORSDOF 6