REMARK Name = BDB065308 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.995 -1.633 -0.386 0.00 0.00 +0.038 A ATOM 2 C LIG 1 -0.988 -0.876 0.220 0.00 0.00 +0.026 A ATOM 3 C LIG 1 0.306 -1.399 0.316 0.00 0.00 +0.038 A ATOM 4 C LIG 1 0.592 -2.681 -0.168 0.00 0.00 +0.013 A ATOM 5 C LIG 1 -0.408 -3.422 -0.798 0.00 0.00 +0.001 A ATOM 6 C LIG 1 -1.696 -2.896 -0.915 0.00 0.00 +0.013 A ENDROOT BRANCH 3 7 ATOM 7 C LIG 1 1.333 -0.601 1.024 0.00 0.00 +0.247 C ATOM 8 N LIG 1 2.614 -0.489 0.472 0.00 0.00 -0.297 N ATOM 9 C LIG 1 2.817 -0.413 -0.978 0.00 0.00 +0.110 C ATOM 10 C LIG 1 4.230 -0.825 -1.369 0.00 0.00 +0.041 C ATOM 11 C LIG 1 5.267 -0.002 -0.596 0.00 0.00 +0.076 C ATOM 12 C LIG 1 5.027 -0.157 0.909 0.00 0.00 +0.041 C ATOM 13 C LIG 1 3.600 0.235 1.272 0.00 0.00 +0.110 C ATOM 14 O LIG 1 1.003 -0.092 2.094 0.00 0.00 -0.270 OA BRANCH 11 15 ATOM 15 N LIG 1 6.594 -0.474 -0.969 0.00 0.00 -0.311 N ATOM 16 H LIG 1 6.830 -1.423 -0.702 0.00 0.00 +0.149 HD BRANCH 15 17 ATOM 17 C LIG 1 7.673 0.319 -0.622 0.00 0.00 +0.215 A ATOM 18 N LIG 1 8.813 -0.337 -0.371 0.00 0.00 -0.222 NA ATOM 19 C LIG 1 9.891 0.408 -0.040 0.00 0.00 +0.130 A ATOM 20 C LIG 1 9.867 1.778 0.057 0.00 0.00 +0.050 A ATOM 21 I LIG 1 11.523 2.878 0.563 0.00 0.00 -0.041 I ATOM 22 C LIG 1 8.649 2.355 -0.208 0.00 0.00 +0.130 A ATOM 23 N LIG 1 7.546 1.652 -0.542 0.00 0.00 -0.222 NA ENDBRANCH 15 17 ENDBRANCH 11 15 ENDBRANCH 3 7 BRANCH 1 26 ATOM 24 N LIG 1 -3.825 -0.394 0.592 0.00 0.00 -0.252 N ATOM 25 H LIG 1 -3.236 -0.321 1.409 0.00 0.00 +0.158 HD ATOM 26 C LIG 1 -3.390 -1.123 -0.500 0.00 0.00 +0.250 C ATOM 27 O LIG 1 -4.024 -1.411 -1.508 0.00 0.00 -0.270 OA BRANCH 24 33 ATOM 28 C LIG 1 -8.324 1.158 -0.370 0.00 0.00 +0.064 A ATOM 29 C LIG 1 -7.073 0.860 0.201 0.00 0.00 +0.103 A ATOM 30 C LIG 1 -6.792 1.300 1.492 0.00 0.00 +0.068 A ATOM 31 N LIG 1 -5.519 0.846 1.735 0.00 0.00 -0.326 N ATOM 32 H LIG 1 -4.999 0.989 2.586 0.00 0.00 +0.169 HD ATOM 33 C LIG 1 -5.077 0.167 0.627 0.00 0.00 +0.201 A ATOM 34 C LIG 1 -7.692 2.034 2.268 0.00 0.00 +0.028 A ATOM 35 C LIG 1 -8.932 2.325 1.687 0.00 0.00 +0.003 A ATOM 36 N LIG 1 -5.995 0.167 -0.308 0.00 0.00 -0.214 NA ATOM 37 C LIG 1 -9.246 1.897 0.394 0.00 0.00 +0.015 A BRANCH 28 41 ATOM 38 N LIG 1 -7.762 -0.005 -2.434 0.00 0.00 -0.325 N ATOM 39 H LIG 1 -7.978 -0.326 -3.365 0.00 0.00 +0.145 HD ATOM 40 H LIG 1 -6.853 -0.240 -2.031 0.00 0.00 +0.145 HD ATOM 41 C LIG 1 -8.688 0.718 -1.738 0.00 0.00 +0.244 C ATOM 42 O LIG 1 -9.779 0.991 -2.226 0.00 0.00 -0.270 OA ENDBRANCH 28 41 ENDBRANCH 24 33 ENDBRANCH 1 26 TORSDOF 6