REMARK Name = BDB061097 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 -3.527 0.481 -2.227 0.00 0.00 -0.273 OA ATOM 2 C LIG 1 -2.966 -0.158 -1.349 0.00 0.00 +0.243 C ATOM 3 N LIG 1 -3.500 -0.403 -0.068 0.00 0.00 -0.293 N ATOM 4 C LIG 1 -4.129 0.739 0.547 0.00 0.00 +0.143 C ATOM 5 C LIG 1 -3.213 1.881 0.973 0.00 0.00 -0.019 A ATOM 6 C LIG 1 -1.805 1.919 1.061 0.00 0.00 +0.004 A ATOM 7 C LIG 1 -1.252 3.120 1.548 0.00 0.00 +0.120 A ATOM 8 N LIG 1 -1.937 4.215 1.954 0.00 0.00 -0.250 NA ATOM 9 C LIG 1 -3.285 4.173 1.869 0.00 0.00 +0.144 A ATOM 10 C LIG 1 -0.797 0.916 0.614 0.00 0.00 +0.003 C ATOM 11 C LIG 1 -0.712 0.581 -0.842 0.00 0.00 +0.148 C ATOM 12 N LIG 1 0.600 0.086 -1.267 0.00 0.00 -0.254 N ATOM 13 C LIG 1 1.523 -0.237 -0.290 0.00 0.00 +0.189 C ATOM 14 N LIG 1 1.352 -0.080 0.994 0.00 0.00 -0.226 NA ATOM 15 C LIG 1 0.309 -0.616 -2.424 0.00 0.00 +0.186 C ATOM 16 N LIG 1 -0.932 -0.958 -2.670 0.00 0.00 -0.261 NA ATOM 17 C LIG 1 0.208 0.539 1.421 0.00 0.00 +0.120 C ATOM 18 C LIG 1 -3.933 3.031 1.399 0.00 0.00 +0.038 A ATOM 19 C LIG 1 -1.536 -0.602 -1.341 0.00 0.00 +0.217 C ENDROOT BRANCH 9 20 ATOM 20 C LIG 1 -4.107 5.369 2.337 0.00 0.00 +0.434 C ATOM 21 F LIG 1 -3.493 6.571 2.155 0.00 0.00 -0.164 F ATOM 22 F LIG 1 -5.306 5.468 1.687 0.00 0.00 -0.164 F ATOM 23 F LIG 1 -4.421 5.299 3.663 0.00 0.00 -0.164 F ENDBRANCH 9 20 BRANCH 13 24 ATOM 24 N LIG 1 2.669 -0.804 -0.781 0.00 0.00 -0.312 N ATOM 25 H LIG 1 2.948 -0.477 -1.696 0.00 0.00 +0.149 HD BRANCH 24 26 ATOM 26 C LIG 1 3.778 -1.145 0.091 0.00 0.00 +0.142 C BRANCH 26 27 ATOM 27 C LIG 1 4.954 -1.585 -0.734 0.00 0.00 +0.012 A ATOM 28 C LIG 1 5.810 -0.680 -1.355 0.00 0.00 +0.005 A ATOM 29 C LIG 1 5.777 0.803 -1.389 0.00 0.00 +0.080 C ATOM 30 C LIG 1 7.165 1.067 -1.974 0.00 0.00 +0.234 C ATOM 31 O LIG 1 7.594 -0.103 -2.707 0.00 0.00 -0.491 OA ATOM 32 C LIG 1 6.860 -1.119 -2.153 0.00 0.00 +0.124 A ATOM 33 C LIG 1 7.108 -2.458 -2.374 0.00 0.00 +0.049 A ATOM 34 C LIG 1 6.270 -3.384 -1.753 0.00 0.00 +0.042 A ATOM 35 C LIG 1 5.210 -2.946 -0.947 0.00 0.00 +0.129 A ATOM 36 F LIG 1 4.423 -3.870 -0.376 0.00 0.00 -0.205 F ENDBRANCH 26 27 ENDBRANCH 24 26 ENDBRANCH 13 24 BRANCH 3 37 ATOM 37 C LIG 1 -4.255 -1.657 -0.016 0.00 0.00 +0.142 C BRANCH 37 38 ATOM 38 C LIG 1 -4.249 -2.242 1.373 0.00 0.00 +0.082 C ATOM 39 C LIG 1 -5.111 -3.440 1.671 0.00 0.00 +0.039 C ATOM 40 C LIG 1 -5.442 -2.109 2.283 0.00 0.00 +0.039 C BRANCH 38 41 ATOM 41 O LIG 1 -2.968 -2.251 2.026 0.00 0.00 -0.387 OA ATOM 42 H LIG 1 -2.476 -1.431 1.841 0.00 0.00 +0.210 HD ENDBRANCH 38 41 ENDBRANCH 37 38 ENDBRANCH 3 37 TORSDOF 7