REMARK Name = BDB057722 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.562 2.119 0.371 0.00 0.00 -0.291 N ATOM 2 C LIG 1 -0.268 1.988 -0.153 0.00 0.00 +0.247 C ATOM 3 O LIG 1 0.026 2.181 -1.331 0.00 0.00 -0.270 OA ENDROOT BRANCH 2 4 ATOM 4 C LIG 1 0.838 1.594 0.740 0.00 0.00 +0.037 A ATOM 5 C LIG 1 1.423 0.334 0.577 0.00 0.00 +0.018 A ATOM 6 C LIG 1 2.494 -0.049 1.395 0.00 0.00 -0.030 A ATOM 7 C LIG 1 2.978 0.858 2.351 0.00 0.00 +0.005 A ATOM 8 C LIG 1 2.406 2.125 2.491 0.00 0.00 +0.001 A ATOM 9 C LIG 1 1.338 2.501 1.679 0.00 0.00 +0.013 A BRANCH 6 10 ATOM 10 C LIG 1 3.156 -1.391 1.217 0.00 0.00 +0.139 C BRANCH 10 11 ATOM 11 N LIG 1 4.344 -1.271 0.403 0.00 0.00 -0.307 N ATOM 12 H LIG 1 4.216 -0.918 -0.535 0.00 0.00 +0.149 HD ATOM 13 C LIG 1 5.598 -1.197 0.971 0.00 0.00 +0.244 C ATOM 14 O LIG 1 5.805 -1.318 2.173 0.00 0.00 -0.270 OA BRANCH 13 15 ATOM 15 C LIG 1 6.728 -0.915 0.042 0.00 0.00 +0.037 A ATOM 16 C LIG 1 6.691 -1.286 -1.309 0.00 0.00 +0.013 A ATOM 17 C LIG 1 7.776 -1.000 -2.142 0.00 0.00 +0.001 A ATOM 18 C LIG 1 8.901 -0.354 -1.629 0.00 0.00 +0.000 A ATOM 19 C LIG 1 8.949 0.002 -0.282 0.00 0.00 +0.001 A ATOM 20 C LIG 1 7.867 -0.282 0.553 0.00 0.00 +0.013 A ENDBRANCH 13 15 ENDBRANCH 10 11 ENDBRANCH 6 10 ENDBRANCH 2 4 BRANCH 1 22 ATOM 21 C LIG 1 -3.062 2.443 2.381 0.00 0.00 +0.028 C ATOM 22 C LIG 1 -1.940 1.636 1.723 0.00 0.00 +0.071 C ATOM 23 C LIG 1 -2.267 0.140 1.735 0.00 0.00 +0.028 C ENDBRANCH 1 22 BRANCH 1 24 ATOM 24 C LIG 1 -2.608 2.527 -0.578 0.00 0.00 +0.143 C BRANCH 24 25 ATOM 25 C LIG 1 -3.420 1.385 -1.144 0.00 0.00 -0.030 A ATOM 26 C LIG 1 -2.822 0.412 -1.956 0.00 0.00 +0.005 A ATOM 27 C LIG 1 -3.574 -0.643 -2.479 0.00 0.00 +0.004 A ATOM 28 C LIG 1 -4.943 -0.743 -2.207 0.00 0.00 -0.047 A ATOM 29 C LIG 1 -5.547 0.233 -1.406 0.00 0.00 +0.004 A ATOM 30 C LIG 1 -4.795 1.289 -0.885 0.00 0.00 +0.005 A BRANCH 28 31 ATOM 31 C LIG 1 -5.751 -1.896 -2.752 0.00 0.00 +0.046 C BRANCH 31 32 ATOM 32 C LIG 1 -5.597 -3.168 -1.923 0.00 0.00 +0.125 C BRANCH 32 33 ATOM 33 C LIG 1 -6.327 -3.083 -0.611 0.00 0.00 +0.305 C ATOM 34 O LIG 1 -7.333 -2.440 -0.365 0.00 0.00 -0.251 OA BRANCH 33 35 ATOM 35 O LIG 1 -5.778 -3.878 0.329 0.00 0.00 -0.481 OA ATOM 36 H LIG 1 -6.348 -3.744 1.115 0.00 0.00 +0.295 HD ENDBRANCH 33 35 ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 28 31 ENDBRANCH 24 25 ENDBRANCH 1 24 TORSDOF 11