REMARK Name = BDB051233 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -4.195 -0.098 0.305 0.00 0.00 +0.004 A ATOM 2 C LIG 1 -3.714 -1.151 -0.478 0.00 0.00 +0.016 A ATOM 3 C LIG 1 -2.397 -1.651 -0.333 0.00 0.00 -0.020 A ATOM 4 C LIG 1 -1.949 -2.829 -1.207 0.00 0.00 -0.007 C ATOM 5 C LIG 1 -0.655 -3.441 -0.640 0.00 0.00 +0.030 C ATOM 6 C LIG 1 0.349 -2.362 -0.293 0.00 0.00 +0.106 C ATOM 7 N LIG 1 -0.193 -1.479 0.738 0.00 0.00 -0.326 N ATOM 8 C LIG 1 -1.722 -2.328 -2.649 0.00 0.00 +0.016 C ATOM 9 C LIG 1 -2.998 -3.964 -1.244 0.00 0.00 +0.016 C ATOM 10 C LIG 1 -1.513 -1.044 0.595 0.00 0.00 +0.034 A ATOM 11 C LIG 1 -2.039 -0.013 1.398 0.00 0.00 +0.024 A ATOM 12 C LIG 1 -3.351 0.457 1.261 0.00 0.00 +0.012 A ENDROOT BRANCH 1 14 ATOM 13 N LIG 1 -6.454 -0.413 -0.476 0.00 0.00 -0.084 NA ATOM 14 C LIG 1 -5.603 0.383 0.111 0.00 0.00 +0.117 C BRANCH 14 15 ATOM 15 C LIG 1 -5.951 1.746 0.594 0.00 0.00 +0.004 A ATOM 16 C LIG 1 -5.364 2.864 -0.006 0.00 0.00 +0.010 A ATOM 17 C LIG 1 -5.676 4.139 0.466 0.00 0.00 +0.001 A ATOM 18 C LIG 1 -6.569 4.292 1.529 0.00 0.00 +0.000 A ATOM 19 C LIG 1 -7.157 3.172 2.121 0.00 0.00 +0.001 A ATOM 20 C LIG 1 -6.849 1.894 1.655 0.00 0.00 +0.010 A ENDBRANCH 14 15 BRANCH 13 21 ATOM 21 O LIG 1 -7.718 0.181 -0.628 0.00 0.00 -0.389 OA BRANCH 21 22 ATOM 22 C LIG 1 -8.594 -0.755 -1.254 0.00 0.00 +0.290 C BRANCH 22 24 ATOM 23 C LIG 1 -11.088 -0.569 -0.975 0.00 0.00 +0.007 C ATOM 24 C LIG 1 -9.925 -0.092 -1.437 0.00 0.00 +0.008 C ENDBRANCH 22 24 ENDBRANCH 21 22 ENDBRANCH 13 21 ENDBRANCH 1 14 BRANCH 7 25 ATOM 25 C LIG 1 0.803 -0.709 1.503 0.00 0.00 +0.146 C BRANCH 25 26 ATOM 26 C LIG 1 1.281 0.549 0.761 0.00 0.00 +0.248 C BRANCH 26 27 ATOM 27 O LIG 1 2.283 1.239 1.512 0.00 0.00 -0.490 OA BRANCH 27 28 ATOM 28 C LIG 1 3.590 0.866 1.366 0.00 0.00 +0.121 A ATOM 29 C LIG 1 4.074 -0.165 0.562 0.00 0.00 +0.046 A ATOM 30 C LIG 1 5.447 -0.436 0.514 0.00 0.00 +0.007 A ATOM 31 C LIG 1 6.352 0.319 1.270 0.00 0.00 -0.044 A ATOM 32 C LIG 1 5.862 1.349 2.078 0.00 0.00 +0.007 A ATOM 33 C LIG 1 4.492 1.617 2.123 0.00 0.00 +0.046 A BRANCH 31 34 ATOM 34 C LIG 1 7.833 0.034 1.204 0.00 0.00 +0.078 C BRANCH 34 35 ATOM 35 C LIG 1 8.516 0.542 -0.075 0.00 0.00 +0.230 C BRANCH 35 36 ATOM 36 C LIG 1 8.572 2.070 -0.019 0.00 0.00 +0.334 C ATOM 37 O LIG 1 9.386 2.761 0.572 0.00 0.00 -0.248 OA BRANCH 36 38 ATOM 38 O LIG 1 7.586 2.654 -0.733 0.00 0.00 -0.479 OA ATOM 39 H LIG 1 7.727 3.614 -0.590 0.00 0.00 +0.295 HD ENDBRANCH 36 38 ENDBRANCH 35 36 BRANCH 35 40 ATOM 40 O LIG 1 9.822 -0.047 -0.102 0.00 0.00 -0.365 OA BRANCH 40 41 ATOM 41 C LIG 1 10.354 -0.261 -1.407 0.00 0.00 +0.157 C ATOM 42 C LIG 1 10.792 1.024 -2.085 0.00 0.00 +0.034 C ENDBRANCH 40 41 ENDBRANCH 35 40 ENDBRANCH 34 35 ENDBRANCH 31 34 ENDBRANCH 27 28 ENDBRANCH 26 27 ENDBRANCH 25 26 ENDBRANCH 7 25 TORSDOF 15