REMARK Name = BDB039245 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 6.519 -0.846 0.536 0.00 0.00 +0.403 C ATOM 2 N LIG 1 5.460 -0.043 0.150 0.00 0.00 -0.263 N ATOM 3 C LIG 1 4.080 -0.443 0.416 0.00 0.00 +0.148 C ATOM 4 C LIG 1 3.034 0.421 -0.241 0.00 0.00 +0.001 A ATOM 5 C LIG 1 3.378 1.543 -1.029 0.00 0.00 -0.039 A ATOM 6 C LIG 1 2.385 2.314 -1.646 0.00 0.00 +0.006 A ATOM 7 C LIG 1 1.027 2.022 -1.485 0.00 0.00 +0.028 A ATOM 8 C LIG 1 0.692 0.921 -0.688 0.00 0.00 +0.069 A ATOM 9 N LIG 1 -0.507 0.343 -0.311 0.00 0.00 -0.324 N ATOM 10 C LIG 1 -0.217 -0.743 0.500 0.00 0.00 +0.114 A ATOM 11 N LIG 1 1.086 -0.876 0.645 0.00 0.00 -0.232 NA ATOM 12 C LIG 1 4.832 1.877 -1.252 0.00 0.00 +0.054 C ATOM 13 C LIG 1 1.663 0.134 -0.078 0.00 0.00 +0.094 A ATOM 14 C LIG 1 5.704 1.366 -0.109 0.00 0.00 +0.116 C ATOM 15 O LIG 1 7.693 -0.491 0.516 0.00 0.00 -0.226 OA ENDROOT BRANCH 10 16 ATOM 16 C LIG 1 -1.238 -1.644 1.123 0.00 0.00 +0.056 C ATOM 17 C LIG 1 -1.774 -2.694 0.152 0.00 0.00 +0.026 C ATOM 18 C LIG 1 -2.415 -3.759 1.052 0.00 0.00 +0.098 C ATOM 19 C LIG 1 -1.725 -3.612 2.418 0.00 0.00 +0.015 C ATOM 20 C LIG 1 -0.676 -2.518 2.244 0.00 0.00 +0.012 C BRANCH 18 21 ATOM 21 C LIG 1 -2.296 -5.148 0.469 0.00 0.00 +0.308 C ATOM 22 O LIG 1 -1.990 -5.440 -0.674 0.00 0.00 -0.251 OA BRANCH 21 23 ATOM 23 O LIG 1 -2.657 -6.111 1.340 0.00 0.00 -0.480 OA ATOM 24 H LIG 1 -2.560 -6.941 0.827 0.00 0.00 +0.295 HD ENDBRANCH 21 23 ENDBRANCH 18 21 ENDBRANCH 10 16 BRANCH 1 26 ATOM 25 C LIG 1 7.179 -2.943 1.346 0.00 0.00 +0.282 C ATOM 26 O LIG 1 6.115 -2.080 0.946 0.00 0.00 -0.454 OA ENDBRANCH 1 26 BRANCH 9 27 ATOM 27 C LIG 1 -1.849 0.800 -0.688 0.00 0.00 +0.090 C ATOM 28 C LIG 1 -2.082 0.685 -2.197 0.00 0.00 +0.031 C BRANCH 27 29 ATOM 29 C LIG 1 -2.151 2.199 -0.111 0.00 0.00 +0.060 C BRANCH 29 30 ATOM 30 C LIG 1 -3.627 2.547 -0.117 0.00 0.00 -0.043 A ATOM 31 C LIG 1 -4.191 3.473 -1.020 0.00 0.00 -0.047 A ATOM 32 C LIG 1 -3.361 4.223 -2.026 0.00 0.00 +0.044 C ATOM 33 C LIG 1 -5.572 3.728 -0.965 0.00 0.00 +0.003 A ATOM 34 C LIG 1 -6.387 3.080 -0.037 0.00 0.00 +0.000 A ATOM 35 C LIG 1 -5.832 2.172 0.857 0.00 0.00 +0.000 A ATOM 36 C LIG 1 -4.464 1.910 0.819 0.00 0.00 +0.004 A ENDBRANCH 29 30 ENDBRANCH 27 29 ENDBRANCH 9 27 TORSDOF 7