REMARK Name = BDB052016 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.506 -0.308 -1.003 0.00 0.00 +0.235 A ATOM 2 O LIG 1 1.337 1.050 -0.986 0.00 0.00 -0.436 OA ATOM 3 C LIG 1 -0.016 1.230 -0.840 0.00 0.00 +0.163 A ATOM 4 C LIG 1 -0.595 -0.027 -0.831 0.00 0.00 +0.117 A ATOM 5 N LIG 1 0.385 -0.995 -0.915 0.00 0.00 -0.210 NA ENDROOT BRANCH 3 6 ATOM 6 C LIG 1 -0.448 2.614 -0.707 0.00 0.00 +0.020 A ATOM 7 C LIG 1 -1.459 2.972 0.191 0.00 0.00 +0.015 A ATOM 8 C LIG 1 -1.869 4.305 0.305 0.00 0.00 +0.046 A ATOM 9 C LIG 1 -1.275 5.306 -0.467 0.00 0.00 +0.130 A ATOM 10 C LIG 1 -0.258 4.960 -1.355 0.00 0.00 +0.046 A ATOM 11 C LIG 1 0.151 3.624 -1.471 0.00 0.00 +0.015 A BRANCH 9 12 ATOM 12 O LIG 1 -1.776 6.558 -0.251 0.00 0.00 -0.406 OA BRANCH 12 13 ATOM 13 C LIG 1 -1.225 7.628 -0.998 0.00 0.00 +0.575 C ATOM 14 F LIG 1 0.092 7.778 -0.738 0.00 0.00 -0.133 F ATOM 15 F LIG 1 -1.405 7.443 -2.323 0.00 0.00 -0.133 F ATOM 16 F LIG 1 -1.854 8.771 -0.645 0.00 0.00 -0.133 F ENDBRANCH 12 13 ENDBRANCH 9 12 ENDBRANCH 3 6 BRANCH 4 17 ATOM 17 C LIG 1 -2.004 -0.365 -0.746 0.00 0.00 +0.004 A ATOM 18 C LIG 1 -2.984 0.376 -1.422 0.00 0.00 +0.011 A ATOM 19 C LIG 1 -4.333 0.019 -1.328 0.00 0.00 +0.014 A ATOM 20 C LIG 1 -4.711 -1.083 -0.556 0.00 0.00 +0.037 A ATOM 21 C LIG 1 -3.738 -1.859 0.083 0.00 0.00 +0.014 A ATOM 22 C LIG 1 -2.392 -1.495 -0.010 0.00 0.00 +0.011 A BRANCH 20 23 ATOM 23 C LIG 1 -6.142 -1.464 -0.501 0.00 0.00 +0.247 C ATOM 24 N LIG 1 -6.734 -1.703 0.742 0.00 0.00 -0.298 N ATOM 25 C LIG 1 -6.188 -1.204 2.000 0.00 0.00 +0.132 C ATOM 26 O LIG 1 -6.729 -1.569 -1.575 0.00 0.00 -0.270 OA BRANCH 24 27 ATOM 27 C LIG 1 -8.086 -2.288 0.815 0.00 0.00 +0.070 C ATOM 28 C LIG 1 -8.180 -3.647 0.117 0.00 0.00 +0.028 C ATOM 29 C LIG 1 -9.164 -1.324 0.321 0.00 0.00 +0.028 C ENDBRANCH 24 27 ENDBRANCH 20 23 ENDBRANCH 4 17 BRANCH 1 30 ATOM 30 C LIG 1 2.901 -0.808 -1.150 0.00 0.00 +0.324 C BRANCH 30 31 ATOM 31 O LIG 1 3.603 -0.464 0.045 0.00 0.00 -0.483 OA BRANCH 31 37 ATOM 32 C LIG 1 7.756 -2.573 -1.719 0.00 0.00 +0.047 C ATOM 33 C LIG 1 7.015 -1.768 -0.685 0.00 0.00 -0.005 A ATOM 34 C LIG 1 7.684 -1.276 0.452 0.00 0.00 +0.124 A ATOM 35 C LIG 1 6.969 -0.538 1.397 0.00 0.00 +0.049 A ATOM 36 C LIG 1 5.604 -0.295 1.216 0.00 0.00 +0.049 A ATOM 37 C LIG 1 4.933 -0.776 0.092 0.00 0.00 +0.122 A ATOM 38 C LIG 1 5.641 -1.515 -0.855 0.00 0.00 +0.052 A BRANCH 34 39 ATOM 39 O LIG 1 9.019 -1.573 0.523 0.00 0.00 -0.481 OA BRANCH 39 40 ATOM 40 C LIG 1 9.740 -1.190 1.682 0.00 0.00 +0.349 C BRANCH 40 41 ATOM 41 C LIG 1 9.454 -2.006 2.931 0.00 0.00 +0.343 C ATOM 42 O LIG 1 9.299 -1.556 4.057 0.00 0.00 -0.247 OA BRANCH 41 43 ATOM 43 O LIG 1 9.419 -3.336 2.716 0.00 0.00 -0.478 OA ATOM 44 H LIG 1 9.214 -3.723 3.592 0.00 0.00 +0.295 HD ENDBRANCH 41 43 ENDBRANCH 40 41 ENDBRANCH 39 40 ENDBRANCH 34 39 ENDBRANCH 31 37 ENDBRANCH 30 31 ENDBRANCH 1 30 TORSDOF 13