REMARK Name = BDB042287 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.696 -0.553 -0.203 0.00 0.00 -0.038 A ATOM 2 C LIG 1 0.595 -1.054 -0.913 0.00 0.00 +0.017 A ATOM 3 C LIG 1 -0.516 -0.244 -1.212 0.00 0.00 +0.037 A ATOM 4 C LIG 1 -0.509 1.086 -0.796 0.00 0.00 +0.013 A ATOM 5 C LIG 1 0.558 1.581 -0.040 0.00 0.00 +0.001 A ATOM 6 C LIG 1 1.657 0.767 0.251 0.00 0.00 +0.004 A ENDROOT BRANCH 3 7 ATOM 7 C LIG 1 -1.565 -0.848 -2.076 0.00 0.00 +0.246 C ATOM 8 N LIG 1 -2.937 -0.724 -1.811 0.00 0.00 -0.300 N ATOM 9 C LIG 1 -3.791 -1.696 -2.488 0.00 0.00 +0.132 C ATOM 10 O LIG 1 -1.146 -1.532 -3.015 0.00 0.00 -0.270 OA BRANCH 8 11 ATOM 11 C LIG 1 -3.561 0.001 -0.692 0.00 0.00 +0.111 C BRANCH 11 12 ATOM 12 C LIG 1 -4.112 1.401 -1.076 0.00 0.00 +0.009 C ATOM 13 C LIG 1 -5.185 1.411 -2.169 0.00 0.00 +0.020 C ATOM 14 C LIG 1 -6.505 0.769 -1.728 0.00 0.00 +0.085 C ATOM 15 N LIG 1 -6.659 0.692 -0.265 0.00 0.00 -0.301 NA ATOM 16 C LIG 1 -6.198 1.937 0.354 0.00 0.00 +0.085 C ATOM 17 C LIG 1 -4.682 2.120 0.166 0.00 0.00 +0.020 C BRANCH 15 18 ATOM 18 C LIG 1 -8.058 0.397 0.109 0.00 0.00 +0.104 C BRANCH 18 19 ATOM 19 C LIG 1 -8.514 -1.062 -0.205 0.00 0.00 +0.085 C ATOM 20 N LIG 1 -9.994 -1.236 -0.252 0.00 0.00 -0.287 NA ATOM 21 C LIG 1 -10.250 -2.673 -0.511 0.00 0.00 +0.103 C ATOM 22 C LIG 1 -9.658 -3.651 0.547 0.00 0.00 +0.065 C ATOM 23 C LIG 1 -9.226 -4.964 -0.108 0.00 0.00 +0.025 C ATOM 24 N LIG 1 -8.570 -3.094 1.366 0.00 0.00 -0.311 NA ATOM 25 H LIG 1 -7.995 -3.829 1.773 0.00 0.00 +0.122 HD ATOM 26 C LIG 1 -7.742 -2.105 0.671 0.00 0.00 +0.101 C BRANCH 20 27 ATOM 27 C LIG 1 -10.687 -0.782 0.973 0.00 0.00 +0.181 C BRANCH 27 28 ATOM 28 C LIG 1 -12.214 -0.761 0.762 0.00 0.00 +0.234 C ATOM 29 N LIG 1 -12.717 0.254 -0.048 0.00 0.00 -0.268 N ATOM 30 C LIG 1 -14.037 0.461 -0.378 0.00 0.00 +0.057 A ATOM 31 C LIG 1 -14.191 1.539 -1.153 0.00 0.00 +0.048 A ATOM 32 N LIG 1 -15.419 1.934 -1.599 0.00 0.00 -0.324 N ATOM 33 H LIG 1 -15.527 2.746 -2.192 0.00 0.00 +0.169 HD ATOM 34 C LIG 1 -16.576 1.249 -1.294 0.00 0.00 +0.253 A ATOM 35 C LIG 1 -16.422 0.041 -0.412 0.00 0.00 +0.023 A ATOM 36 O LIG 1 -17.662 1.607 -1.739 0.00 0.00 -0.268 OA ATOM 37 C LIG 1 -12.896 2.231 -1.459 0.00 0.00 +0.023 C ATOM 38 C LIG 1 -12.590 2.244 -2.959 0.00 0.00 +0.019 C ATOM 39 C LIG 1 -12.862 3.655 -0.898 0.00 0.00 +0.019 C ATOM 40 C LIG 1 -15.186 -0.317 -0.003 0.00 0.00 +0.034 A ATOM 41 C LIG 1 -11.903 1.311 -0.693 0.00 0.00 +0.126 C ATOM 42 O LIG 1 -12.910 -1.618 1.316 0.00 0.00 -0.274 OA BRANCH 35 43 ATOM 43 C LIG 1 -17.661 -0.735 -0.072 0.00 0.00 +0.075 C BRANCH 43 44 ATOM 44 C LIG 1 -18.394 -0.183 1.132 0.00 0.00 -0.043 A ATOM 45 C LIG 1 -18.063 -0.618 2.428 0.00 0.00 +0.007 A ATOM 46 C LIG 1 -18.732 -0.096 3.537 0.00 0.00 +0.038 A ATOM 47 C LIG 1 -19.723 0.861 3.352 0.00 0.00 +0.123 A ATOM 48 F LIG 1 -20.362 1.363 4.418 0.00 0.00 -0.205 F ATOM 49 C LIG 1 -20.057 1.309 2.081 0.00 0.00 +0.038 A ATOM 50 C LIG 1 -19.393 0.790 0.969 0.00 0.00 +0.007 A ENDBRANCH 43 44 ENDBRANCH 35 43 ENDBRANCH 27 28 ENDBRANCH 20 27 ENDBRANCH 18 19 ENDBRANCH 15 18 ENDBRANCH 11 12 ENDBRANCH 8 11 ENDBRANCH 3 7 BRANCH 1 51 ATOM 51 C LIG 1 2.913 -1.419 0.015 0.00 0.00 +0.131 C BRANCH 51 53 ATOM 52 N LIG 1 3.443 -2.121 2.376 0.00 0.00 -0.304 N ATOM 53 C LIG 1 2.779 -2.388 1.183 0.00 0.00 +0.220 C ATOM 54 O LIG 1 2.082 -3.400 1.040 0.00 0.00 -0.275 OA ATOM 55 C LIG 1 3.309 -3.089 3.458 0.00 0.00 +0.132 C BRANCH 52 56 ATOM 56 C LIG 1 4.326 -0.977 2.638 0.00 0.00 +0.111 C BRANCH 56 60 ATOM 57 N LIG 1 7.815 0.377 1.077 0.00 0.00 -0.301 NA ATOM 58 C LIG 1 6.799 -0.447 0.401 0.00 0.00 +0.085 C ATOM 59 C LIG 1 6.351 -1.678 1.196 0.00 0.00 +0.020 C ATOM 60 C LIG 1 5.835 -1.309 2.597 0.00 0.00 +0.009 C ATOM 61 C LIG 1 6.632 -0.128 3.181 0.00 0.00 +0.020 C ATOM 62 C LIG 1 7.987 0.043 2.498 0.00 0.00 +0.085 C BRANCH 57 63 ATOM 63 C LIG 1 9.120 0.341 0.375 0.00 0.00 +0.104 C BRANCH 63 69 ATOM 64 C LIG 1 10.357 4.383 -3.570 0.00 0.00 +0.025 C ATOM 65 C LIG 1 10.270 3.420 -2.387 0.00 0.00 +0.065 C ATOM 66 N LIG 1 8.959 3.569 -1.744 0.00 0.00 -0.311 NA ATOM 67 H LIG 1 8.225 3.330 -2.413 0.00 0.00 +0.122 HD ATOM 68 C LIG 1 8.887 2.630 -0.617 0.00 0.00 +0.101 C ATOM 69 C LIG 1 9.140 1.122 -0.987 0.00 0.00 +0.085 C ATOM 70 N LIG 1 10.409 0.940 -1.779 0.00 0.00 -0.287 NA ATOM 71 C LIG 1 10.484 1.965 -2.859 0.00 0.00 +0.103 C BRANCH 70 72 ATOM 72 C LIG 1 10.501 -0.376 -2.479 0.00 0.00 +0.181 C BRANCH 72 73 ATOM 73 C LIG 1 10.589 -1.604 -1.590 0.00 0.00 +0.234 C ATOM 74 N LIG 1 11.739 -1.930 -0.894 0.00 0.00 -0.268 N ATOM 75 C LIG 1 12.984 -1.355 -0.766 0.00 0.00 +0.057 A ATOM 76 C LIG 1 13.783 -2.114 -0.002 0.00 0.00 +0.048 A ATOM 77 N LIG 1 15.088 -1.794 0.228 0.00 0.00 -0.324 N ATOM 78 H LIG 1 15.686 -2.395 0.778 0.00 0.00 +0.169 HD ATOM 79 C LIG 1 15.690 -0.675 -0.295 0.00 0.00 +0.253 A ATOM 80 C LIG 1 14.796 0.240 -1.085 0.00 0.00 +0.023 A ATOM 81 O LIG 1 16.883 -0.449 -0.112 0.00 0.00 -0.268 OA ATOM 82 C LIG 1 13.113 -3.344 0.529 0.00 0.00 +0.023 C ATOM 83 C LIG 1 13.799 -4.626 0.047 0.00 0.00 +0.019 C ATOM 84 C LIG 1 13.025 -3.320 2.059 0.00 0.00 +0.019 C ATOM 85 C LIG 1 13.516 -0.130 -1.309 0.00 0.00 +0.034 A ATOM 86 C LIG 1 11.715 -3.186 -0.107 0.00 0.00 +0.126 C ATOM 87 O LIG 1 9.591 -2.341 -1.521 0.00 0.00 -0.274 OA BRANCH 80 88 ATOM 88 C LIG 1 15.405 1.515 -1.600 0.00 0.00 +0.075 C BRANCH 88 89 ATOM 89 C LIG 1 15.532 2.595 -0.547 0.00 0.00 -0.043 A ATOM 90 C LIG 1 14.476 3.488 -0.302 0.00 0.00 +0.007 A ATOM 91 C LIG 1 14.587 4.458 0.697 0.00 0.00 +0.038 A ATOM 92 C LIG 1 15.747 4.533 1.456 0.00 0.00 +0.123 A ATOM 93 F LIG 1 15.845 5.451 2.425 0.00 0.00 -0.205 F ATOM 94 C LIG 1 16.803 3.658 1.236 0.00 0.00 +0.038 A ATOM 95 C LIG 1 16.693 2.691 0.235 0.00 0.00 +0.007 A ENDBRANCH 88 89 ENDBRANCH 80 88 ENDBRANCH 72 73 ENDBRANCH 70 72 ENDBRANCH 63 69 ENDBRANCH 57 63 ENDBRANCH 56 60 ENDBRANCH 52 56 ENDBRANCH 51 53 ENDBRANCH 1 51 TORSDOF 19