REMARK Name = BDB061092 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 3.698 -2.132 0.716 0.00 0.00 -0.273 OA ATOM 2 C LIG 1 2.999 -1.335 0.080 0.00 0.00 +0.243 C ATOM 3 N LIG 1 3.584 -0.364 -0.730 0.00 0.00 -0.287 N ATOM 4 C LIG 1 3.011 0.978 -0.761 0.00 0.00 +0.144 C ATOM 5 C LIG 1 3.192 1.634 0.589 0.00 0.00 -0.019 A ATOM 6 C LIG 1 2.248 1.486 1.614 0.00 0.00 +0.004 A ATOM 7 C LIG 1 2.572 2.023 2.863 0.00 0.00 +0.120 A ATOM 8 N LIG 1 3.720 2.678 3.149 0.00 0.00 -0.250 NA ATOM 9 C LIG 1 4.619 2.845 2.144 0.00 0.00 +0.144 A ATOM 10 C LIG 1 0.912 0.920 1.399 0.00 0.00 +0.003 C ATOM 11 C LIG 1 0.651 -0.536 1.085 0.00 0.00 +0.148 C ATOM 12 N LIG 1 -0.629 -0.588 0.351 0.00 0.00 -0.254 N ATOM 13 C LIG 1 -1.643 0.239 0.764 0.00 0.00 +0.189 C ATOM 14 N LIG 1 -1.453 1.375 1.372 0.00 0.00 -0.226 NA ATOM 15 C LIG 1 -0.341 -0.992 -0.924 0.00 0.00 +0.186 C ATOM 16 N LIG 1 0.853 -1.422 -1.211 0.00 0.00 -0.261 NA ATOM 17 C LIG 1 -0.143 1.751 1.530 0.00 0.00 +0.120 C ATOM 18 C LIG 1 4.381 2.335 0.865 0.00 0.00 +0.038 A ATOM 19 C LIG 1 1.485 -1.448 0.162 0.00 0.00 +0.217 C ENDROOT BRANCH 9 20 ATOM 20 C LIG 1 5.928 3.582 2.409 0.00 0.00 +0.434 C ATOM 21 F LIG 1 6.126 4.614 1.537 0.00 0.00 -0.164 F ATOM 22 F LIG 1 7.015 2.768 2.262 0.00 0.00 -0.164 F ATOM 23 F LIG 1 6.031 4.123 3.655 0.00 0.00 -0.164 F ENDBRANCH 9 20 BRANCH 13 24 ATOM 24 N LIG 1 -2.920 -0.138 0.466 0.00 0.00 -0.312 N ATOM 25 H LIG 1 -3.570 0.532 0.872 0.00 0.00 +0.149 HD BRANCH 24 26 ATOM 26 C LIG 1 -3.385 -1.505 0.626 0.00 0.00 +0.142 C BRANCH 26 27 ATOM 27 C LIG 1 -4.828 -1.609 0.224 0.00 0.00 +0.012 A ATOM 28 C LIG 1 -5.266 -1.361 -1.074 0.00 0.00 +0.005 A ATOM 29 C LIG 1 -4.512 -0.904 -2.267 0.00 0.00 +0.080 C ATOM 30 C LIG 1 -5.574 -1.144 -3.340 0.00 0.00 +0.234 C ATOM 31 O LIG 1 -6.880 -1.158 -2.718 0.00 0.00 -0.491 OA ATOM 32 C LIG 1 -6.611 -1.456 -1.407 0.00 0.00 +0.124 A ATOM 33 C LIG 1 -7.577 -1.802 -0.484 0.00 0.00 +0.049 A ATOM 34 C LIG 1 -7.162 -2.070 0.819 0.00 0.00 +0.042 A ATOM 35 C LIG 1 -5.805 -1.975 1.159 0.00 0.00 +0.129 A ATOM 36 F LIG 1 -5.447 -2.240 2.424 0.00 0.00 -0.205 F ENDBRANCH 26 27 ENDBRANCH 24 26 ENDBRANCH 13 24 BRANCH 3 37 ATOM 37 C LIG 1 5.038 -0.526 -0.971 0.00 0.00 +0.221 C BRANCH 37 38 ATOM 38 C LIG 1 5.633 0.155 -2.203 0.00 0.00 +0.405 C ATOM 39 F LIG 1 4.901 -0.076 -3.313 0.00 0.00 -0.169 F ATOM 40 F LIG 1 5.710 1.496 -2.032 0.00 0.00 -0.169 F ATOM 41 F LIG 1 6.889 -0.287 -2.438 0.00 0.00 -0.169 F ENDBRANCH 37 38 ENDBRANCH 3 37 TORSDOF 6