REMARK Name = BDB042293 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.908 -2.685 -1.607 0.00 0.00 +0.037 A ATOM 2 C LIG 1 1.335 -1.380 -1.853 0.00 0.00 +0.014 A ATOM 3 C LIG 1 0.415 -0.327 -1.855 0.00 0.00 +0.014 A ATOM 4 C LIG 1 -0.953 -0.567 -1.659 0.00 0.00 +0.037 A ATOM 5 C LIG 1 -1.391 -1.885 -1.506 0.00 0.00 +0.014 A ATOM 6 C LIG 1 -0.465 -2.935 -1.459 0.00 0.00 +0.014 A ENDROOT BRANCH 4 7 ATOM 7 C LIG 1 -1.873 0.599 -1.768 0.00 0.00 +0.246 C ATOM 8 N LIG 1 -3.017 0.733 -0.960 0.00 0.00 -0.301 N ATOM 9 C LIG 1 -3.712 2.008 -1.115 0.00 0.00 +0.132 C ATOM 10 O LIG 1 -1.561 1.457 -2.599 0.00 0.00 -0.270 OA BRANCH 8 11 ATOM 11 C LIG 1 -3.211 0.048 0.322 0.00 0.00 +0.108 C BRANCH 11 12 ATOM 12 C LIG 1 -4.646 -0.436 0.606 0.00 0.00 +0.022 C BRANCH 12 13 ATOM 13 C LIG 1 -5.151 -1.625 -0.249 0.00 0.00 -0.007 C ATOM 14 C LIG 1 -5.372 -1.306 -1.733 0.00 0.00 +0.019 C ATOM 15 C LIG 1 -6.535 -0.332 -1.976 0.00 0.00 +0.085 C ATOM 16 N LIG 1 -7.579 -0.384 -0.934 0.00 0.00 -0.301 NA ATOM 17 C LIG 1 -7.735 -1.754 -0.438 0.00 0.00 +0.085 C ATOM 18 C LIG 1 -6.475 -2.187 0.330 0.00 0.00 +0.019 C BRANCH 16 19 ATOM 19 C LIG 1 -8.840 0.182 -1.462 0.00 0.00 +0.104 C BRANCH 19 20 ATOM 20 C LIG 1 -9.905 0.550 -0.375 0.00 0.00 +0.085 C ATOM 21 N LIG 1 -11.261 0.922 -0.891 0.00 0.00 -0.287 NA ATOM 22 C LIG 1 -11.218 2.238 -1.558 0.00 0.00 +0.103 C ATOM 23 C LIG 1 -10.672 3.363 -0.635 0.00 0.00 +0.065 C ATOM 24 C LIG 1 -11.682 3.741 0.455 0.00 0.00 +0.025 C ATOM 25 N LIG 1 -9.358 3.023 -0.058 0.00 0.00 -0.311 NA ATOM 26 H LIG 1 -9.100 3.709 0.649 0.00 0.00 +0.122 HD ATOM 27 C LIG 1 -9.374 1.682 0.556 0.00 0.00 +0.101 C BRANCH 21 28 ATOM 28 C LIG 1 -11.886 -0.096 -1.759 0.00 0.00 +0.181 C BRANCH 28 29 ATOM 29 C LIG 1 -11.965 -1.464 -1.081 0.00 0.00 +0.234 C ATOM 30 N LIG 1 -12.776 -1.678 0.021 0.00 0.00 -0.268 N ATOM 31 C LIG 1 -13.679 -0.902 0.710 0.00 0.00 +0.057 A ATOM 32 C LIG 1 -14.142 -1.549 1.789 0.00 0.00 +0.048 A ATOM 33 N LIG 1 -15.048 -0.989 2.644 0.00 0.00 -0.324 N ATOM 34 H LIG 1 -15.369 -1.487 3.465 0.00 0.00 +0.169 HD ATOM 35 C LIG 1 -15.554 0.279 2.470 0.00 0.00 +0.253 A ATOM 36 C LIG 1 -15.080 1.010 1.248 0.00 0.00 +0.023 A ATOM 37 O LIG 1 -16.334 0.774 3.275 0.00 0.00 -0.268 OA ATOM 38 C LIG 1 -13.545 -2.914 1.964 0.00 0.00 +0.023 C ATOM 39 C LIG 1 -14.602 -4.020 2.011 0.00 0.00 +0.019 C ATOM 40 C LIG 1 -12.648 -2.973 3.206 0.00 0.00 +0.019 C ATOM 41 C LIG 1 -14.171 0.422 0.440 0.00 0.00 +0.034 A ATOM 42 C LIG 1 -12.701 -3.003 0.670 0.00 0.00 +0.126 C ATOM 43 O LIG 1 -11.255 -2.379 -1.522 0.00 0.00 -0.274 OA BRANCH 36 44 ATOM 44 C LIG 1 -15.615 2.396 1.022 0.00 0.00 +0.075 C BRANCH 44 45 ATOM 45 C LIG 1 -16.974 2.411 0.354 0.00 0.00 -0.043 A ATOM 46 C LIG 1 -17.088 2.288 -1.042 0.00 0.00 +0.007 A ATOM 47 C LIG 1 -18.345 2.293 -1.652 0.00 0.00 +0.038 A ATOM 48 C LIG 1 -19.486 2.415 -0.867 0.00 0.00 +0.123 A ATOM 49 F LIG 1 -20.694 2.420 -1.448 0.00 0.00 -0.205 F ATOM 50 C LIG 1 -19.396 2.529 0.515 0.00 0.00 +0.038 A ATOM 51 C LIG 1 -18.141 2.524 1.127 0.00 0.00 +0.007 A ENDBRANCH 44 45 ENDBRANCH 36 44 ENDBRANCH 28 29 ENDBRANCH 21 28 ENDBRANCH 19 20 ENDBRANCH 16 19 ENDBRANCH 12 13 ENDBRANCH 11 12 ENDBRANCH 8 11 ENDBRANCH 4 7 BRANCH 1 53 ATOM 52 N LIG 1 3.047 -3.836 -0.937 0.00 0.00 -0.301 N ATOM 53 C LIG 1 1.837 -3.848 -1.644 0.00 0.00 +0.246 C ATOM 54 O LIG 1 1.477 -4.808 -2.324 0.00 0.00 -0.270 OA ATOM 55 C LIG 1 3.910 -5.004 -1.049 0.00 0.00 +0.132 C BRANCH 52 56 ATOM 56 C LIG 1 3.487 -2.802 0.008 0.00 0.00 +0.108 C BRANCH 56 57 ATOM 57 C LIG 1 4.612 -1.939 -0.579 0.00 0.00 +0.022 C BRANCH 57 61 ATOM 58 N LIG 1 7.489 0.618 1.016 0.00 0.00 -0.301 NA ATOM 59 C LIG 1 6.435 0.263 1.985 0.00 0.00 +0.085 C ATOM 60 C LIG 1 5.612 -0.946 1.536 0.00 0.00 +0.019 C ATOM 61 C LIG 1 4.854 -0.649 0.229 0.00 0.00 -0.007 C ATOM 62 C LIG 1 5.589 0.413 -0.611 0.00 0.00 +0.019 C ATOM 63 C LIG 1 7.097 0.382 -0.381 0.00 0.00 +0.085 C BRANCH 58 64 ATOM 64 C LIG 1 7.969 1.994 1.270 0.00 0.00 +0.104 C BRANCH 64 70 ATOM 65 C LIG 1 12.031 3.906 3.629 0.00 0.00 +0.025 C ATOM 66 C LIG 1 10.840 3.467 2.779 0.00 0.00 +0.065 C ATOM 67 N LIG 1 10.762 4.317 1.571 0.00 0.00 -0.311 NA ATOM 68 H LIG 1 11.558 4.049 0.986 0.00 0.00 +0.122 HD ATOM 69 C LIG 1 9.545 3.949 0.820 0.00 0.00 +0.101 C ATOM 70 C LIG 1 9.329 2.407 0.609 0.00 0.00 +0.085 C ATOM 71 N LIG 1 10.547 1.662 1.021 0.00 0.00 -0.287 NA ATOM 72 C LIG 1 10.934 1.953 2.419 0.00 0.00 +0.103 C BRANCH 71 73 ATOM 73 C LIG 1 10.485 0.214 0.766 0.00 0.00 +0.181 C BRANCH 73 74 ATOM 74 C LIG 1 11.897 -0.396 0.723 0.00 0.00 +0.234 C ATOM 75 N LIG 1 12.666 -0.110 -0.401 0.00 0.00 -0.268 N ATOM 76 C LIG 1 13.944 -0.549 -0.660 0.00 0.00 +0.057 A ATOM 77 C LIG 1 14.395 -0.093 -1.834 0.00 0.00 +0.048 A ATOM 78 N LIG 1 15.646 -0.394 -2.290 0.00 0.00 -0.324 N ATOM 79 H LIG 1 15.982 -0.041 -3.177 0.00 0.00 +0.169 HD ATOM 80 C LIG 1 16.530 -1.174 -1.576 0.00 0.00 +0.253 A ATOM 81 C LIG 1 16.036 -1.697 -0.255 0.00 0.00 +0.023 A ATOM 82 O LIG 1 17.651 -1.427 -2.008 0.00 0.00 -0.268 OA ATOM 83 C LIG 1 13.393 0.756 -2.557 0.00 0.00 +0.023 C ATOM 84 C LIG 1 12.901 0.071 -3.838 0.00 0.00 +0.019 C ATOM 85 C LIG 1 13.926 2.159 -2.869 0.00 0.00 +0.019 C ATOM 86 C LIG 1 14.783 -1.394 0.144 0.00 0.00 +0.034 A ATOM 87 C LIG 1 12.262 0.809 -1.494 0.00 0.00 +0.126 C ATOM 88 O LIG 1 12.273 -1.110 1.657 0.00 0.00 -0.274 OA BRANCH 81 89 ATOM 89 C LIG 1 16.969 -2.572 0.532 0.00 0.00 +0.075 C BRANCH 89 90 ATOM 90 C LIG 1 17.811 -1.795 1.520 0.00 0.00 -0.043 A ATOM 91 C LIG 1 17.376 -1.629 2.845 0.00 0.00 +0.007 A ATOM 92 C LIG 1 18.143 -0.896 3.753 0.00 0.00 +0.038 A ATOM 93 C LIG 1 19.337 -0.324 3.335 0.00 0.00 +0.123 A ATOM 94 F LIG 1 20.071 0.382 4.207 0.00 0.00 -0.205 F ATOM 95 C LIG 1 19.781 -0.467 2.026 0.00 0.00 +0.038 A ATOM 96 C LIG 1 19.017 -1.201 1.117 0.00 0.00 +0.007 A ENDBRANCH 89 90 ENDBRANCH 81 89 ENDBRANCH 73 74 ENDBRANCH 71 73 ENDBRANCH 64 70 ENDBRANCH 58 64 ENDBRANCH 57 61 ENDBRANCH 56 57 ENDBRANCH 52 56 ENDBRANCH 1 53 TORSDOF 20