REMARK Name = BDB039033 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -6.488 -0.320 0.575 0.00 0.00 +0.403 C ATOM 2 N LIG 1 -5.333 -1.014 0.261 0.00 0.00 -0.263 N ATOM 3 C LIG 1 -4.020 -0.387 0.395 0.00 0.00 +0.148 C ATOM 4 C LIG 1 -2.878 -1.183 -0.184 0.00 0.00 +0.001 A ATOM 5 C LIG 1 -3.075 -2.454 -0.772 0.00 0.00 -0.039 A ATOM 6 C LIG 1 -1.998 -3.163 -1.321 0.00 0.00 +0.006 A ATOM 7 C LIG 1 -0.695 -2.658 -1.284 0.00 0.00 +0.028 A ATOM 8 C LIG 1 -0.507 -1.406 -0.686 0.00 0.00 +0.070 A ATOM 9 N LIG 1 0.607 -0.609 -0.476 0.00 0.00 -0.320 N ATOM 10 C LIG 1 0.191 0.526 0.200 0.00 0.00 +0.142 A ATOM 11 N LIG 1 -1.114 0.500 0.385 0.00 0.00 -0.227 NA ATOM 12 C LIG 1 -4.469 -3.024 -0.861 0.00 0.00 +0.054 C ATOM 13 C LIG 1 -1.561 -0.680 -0.144 0.00 0.00 +0.095 A ATOM 14 C LIG 1 -5.372 -2.468 0.234 0.00 0.00 +0.116 C ATOM 15 O LIG 1 -7.596 -0.837 0.669 0.00 0.00 -0.226 OA ENDROOT BRANCH 10 16 ATOM 16 C LIG 1 1.038 1.625 0.649 0.00 0.00 +0.018 A ATOM 17 C LIG 1 1.135 2.793 -0.120 0.00 0.00 +0.015 A ATOM 18 C LIG 1 1.942 3.863 0.297 0.00 0.00 -0.036 A ATOM 19 C LIG 1 2.634 3.757 1.511 0.00 0.00 +0.004 A ATOM 20 C LIG 1 2.513 2.611 2.298 0.00 0.00 +0.001 A ATOM 21 C LIG 1 1.711 1.552 1.873 0.00 0.00 +0.011 A BRANCH 18 22 ATOM 22 C LIG 1 2.044 5.117 -0.539 0.00 0.00 +0.155 C BRANCH 22 23 ATOM 23 C LIG 1 1.234 6.277 -0.015 0.00 0.00 +0.309 C ATOM 24 O LIG 1 0.770 6.433 1.102 0.00 0.00 -0.251 OA BRANCH 23 25 ATOM 25 O LIG 1 1.084 7.245 -0.945 0.00 0.00 -0.480 OA ATOM 26 H LIG 1 0.556 7.930 -0.482 0.00 0.00 +0.295 HD ENDBRANCH 23 25 ENDBRANCH 22 23 ENDBRANCH 18 22 ENDBRANCH 10 16 BRANCH 1 28 ATOM 27 C LIG 1 -7.427 1.762 1.096 0.00 0.00 +0.282 C ATOM 28 O LIG 1 -6.260 1.007 0.772 0.00 0.00 -0.454 OA ENDBRANCH 1 28 BRANCH 9 29 ATOM 29 C LIG 1 1.962 -0.968 -0.904 0.00 0.00 +0.091 C ATOM 30 C LIG 1 2.638 0.107 -1.762 0.00 0.00 +0.031 C BRANCH 29 31 ATOM 31 C LIG 1 2.827 -1.429 0.285 0.00 0.00 +0.060 C BRANCH 31 32 ATOM 32 C LIG 1 4.028 -2.246 -0.131 0.00 0.00 -0.040 A ATOM 33 C LIG 1 3.889 -3.604 -0.452 0.00 0.00 +0.042 A ATOM 34 C LIG 1 5.001 -4.346 -0.847 0.00 0.00 +0.126 A ATOM 35 F LIG 1 4.849 -5.642 -1.151 0.00 0.00 -0.205 F ATOM 36 C LIG 1 6.259 -3.768 -0.931 0.00 0.00 +0.076 A ATOM 37 C LIG 1 6.396 -2.425 -0.612 0.00 0.00 +0.126 A ATOM 38 F LIG 1 7.602 -1.849 -0.689 0.00 0.00 -0.205 F ATOM 39 C LIG 1 5.299 -1.661 -0.215 0.00 0.00 +0.042 A ENDBRANCH 31 32 ENDBRANCH 29 31 ENDBRANCH 9 29 TORSDOF 8