REMARK Name = BDB042340 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.510 1.194 -0.946 0.00 0.00 +0.124 A ATOM 2 C LIG 1 0.532 0.426 -0.415 0.00 0.00 +0.091 A ATOM 3 C LIG 1 1.528 1.021 0.367 0.00 0.00 +0.124 A ATOM 4 C LIG 1 1.472 2.398 0.612 0.00 0.00 +0.046 A ATOM 5 C LIG 1 0.444 3.172 0.084 0.00 0.00 +0.007 A ATOM 6 C LIG 1 -0.539 2.567 -0.699 0.00 0.00 +0.046 A ENDROOT BRANCH 1 7 ATOM 7 O LIG 1 -1.549 0.750 -1.717 0.00 0.00 -0.489 OA BRANCH 7 8 ATOM 8 C LIG 1 -1.866 -0.643 -1.738 0.00 0.00 +0.261 C BRANCH 8 11 ATOM 9 N LIG 1 -4.598 -0.426 1.061 0.00 0.00 -0.296 NA ATOM 10 C LIG 1 -3.875 -0.133 -0.202 0.00 0.00 +0.119 C ATOM 11 C LIG 1 -2.696 -1.099 -0.513 0.00 0.00 +0.170 C ATOM 12 O LIG 1 -1.810 -1.258 0.615 0.00 0.00 -0.371 OA ATOM 13 C LIG 1 -2.517 -1.614 1.801 0.00 0.00 +0.175 C ATOM 14 C LIG 1 -3.586 -0.571 2.134 0.00 0.00 +0.112 C BRANCH 9 15 ATOM 15 C LIG 1 -5.486 -1.598 0.973 0.00 0.00 +0.104 C BRANCH 15 17 ATOM 16 N LIG 1 -7.739 -0.348 1.395 0.00 0.00 -0.287 NA ATOM 17 C LIG 1 -6.968 -1.288 0.559 0.00 0.00 +0.085 C ATOM 18 C LIG 1 -7.777 -2.634 0.500 0.00 0.00 +0.101 C ATOM 19 N LIG 1 -8.492 -3.045 1.720 0.00 0.00 -0.311 NA ATOM 20 H LIG 1 -8.488 -4.056 1.835 0.00 0.00 +0.122 HD ATOM 21 C LIG 1 -8.035 -2.356 2.934 0.00 0.00 +0.065 C ATOM 22 C LIG 1 -9.008 -2.671 4.075 0.00 0.00 +0.025 C ATOM 23 C LIG 1 -7.859 -0.809 2.788 0.00 0.00 +0.103 C BRANCH 16 24 ATOM 24 C LIG 1 -7.350 1.061 1.256 0.00 0.00 +0.181 C BRANCH 24 33 ATOM 25 C LIG 1 -11.203 0.734 -1.287 0.00 0.00 -0.023 A ATOM 26 C LIG 1 -10.154 0.985 -0.387 0.00 0.00 +0.030 A ATOM 27 C LIG 1 -10.368 1.850 0.668 0.00 0.00 +0.058 A ATOM 28 N LIG 1 -9.536 2.281 1.715 0.00 0.00 -0.268 N ATOM 29 C LIG 1 -10.286 3.249 2.522 0.00 0.00 +0.126 C ATOM 30 C LIG 1 -11.739 3.291 2.017 0.00 0.00 +0.025 C ATOM 31 C LIG 1 -12.692 2.654 3.042 0.00 0.00 +0.019 C ATOM 32 C LIG 1 -12.171 4.717 1.682 0.00 0.00 +0.019 C ATOM 33 C LIG 1 -8.234 2.005 2.069 0.00 0.00 +0.234 C ATOM 34 O LIG 1 -7.744 2.548 3.072 0.00 0.00 -0.274 OA ATOM 35 C LIG 1 -11.631 2.431 0.782 0.00 0.00 +0.070 A ATOM 36 N LIG 1 -12.675 2.227 -0.052 0.00 0.00 -0.257 NA ATOM 37 C LIG 1 -12.425 1.385 -1.077 0.00 0.00 +0.115 A BRANCH 25 38 ATOM 38 C LIG 1 -10.989 -0.202 -2.457 0.00 0.00 +0.075 C BRANCH 38 40 ATOM 39 C LIG 1 -12.350 -2.266 -1.817 0.00 0.00 +0.126 A ATOM 40 C LIG 1 -12.112 -1.197 -2.700 0.00 0.00 -0.001 A ATOM 41 C LIG 1 -12.952 -1.032 -3.818 0.00 0.00 +0.010 A ATOM 42 C LIG 1 -13.997 -1.923 -4.053 0.00 0.00 +0.039 A ATOM 43 C LIG 1 -14.204 -2.975 -3.172 0.00 0.00 +0.127 A ATOM 44 F LIG 1 -15.200 -3.840 -3.401 0.00 0.00 -0.205 F ATOM 45 C LIG 1 -13.393 -3.162 -2.061 0.00 0.00 +0.084 A BRANCH 39 47 ATOM 46 C LIG 1 -12.061 -2.815 0.458 0.00 0.00 +0.277 C ATOM 47 O LIG 1 -11.478 -2.389 -0.769 0.00 0.00 -0.495 OA ENDBRANCH 39 47 ENDBRANCH 38 40 ENDBRANCH 25 38 ENDBRANCH 24 33 ENDBRANCH 16 24 ENDBRANCH 15 17 ENDBRANCH 9 15 ENDBRANCH 8 11 ENDBRANCH 7 8 ENDBRANCH 1 7 BRANCH 3 48 ATOM 48 O LIG 1 2.614 0.402 0.922 0.00 0.00 -0.489 OA BRANCH 48 49 ATOM 49 C LIG 1 2.943 -0.934 0.532 0.00 0.00 +0.261 C BRANCH 49 50 ATOM 50 C LIG 1 3.739 -1.036 -0.790 0.00 0.00 +0.170 C ATOM 51 O LIG 1 2.805 -1.198 -1.880 0.00 0.00 -0.371 OA ATOM 52 C LIG 1 3.252 -0.566 -3.077 0.00 0.00 +0.175 C ATOM 53 C LIG 1 3.452 0.945 -2.873 0.00 0.00 +0.112 C ATOM 54 N LIG 1 4.164 1.268 -1.636 0.00 0.00 -0.296 NA ATOM 55 C LIG 1 4.769 0.109 -0.997 0.00 0.00 +0.119 C BRANCH 54 56 ATOM 56 C LIG 1 4.886 2.532 -1.608 0.00 0.00 +0.104 C BRANCH 56 57 ATOM 57 C LIG 1 6.060 2.765 -2.613 0.00 0.00 +0.085 C ATOM 58 N LIG 1 7.239 1.846 -2.523 0.00 0.00 -0.287 NA ATOM 59 C LIG 1 8.179 2.229 -3.606 0.00 0.00 +0.103 C ATOM 60 C LIG 1 8.602 3.724 -3.606 0.00 0.00 +0.065 C ATOM 61 C LIG 1 9.471 4.028 -4.827 0.00 0.00 +0.025 C ATOM 62 N LIG 1 7.447 4.647 -3.607 0.00 0.00 -0.311 NA ATOM 63 H LIG 1 6.984 4.571 -4.512 0.00 0.00 +0.122 HD ATOM 64 C LIG 1 6.473 4.274 -2.568 0.00 0.00 +0.101 C BRANCH 58 65 ATOM 65 C LIG 1 7.875 1.881 -1.182 0.00 0.00 +0.181 C BRANCH 65 66 ATOM 66 C LIG 1 9.011 0.846 -0.971 0.00 0.00 +0.234 C ATOM 67 N LIG 1 9.516 0.822 0.329 0.00 0.00 -0.268 N ATOM 68 C LIG 1 10.670 0.141 0.748 0.00 0.00 +0.058 A ATOM 69 C LIG 1 10.840 0.243 2.123 0.00 0.00 +0.070 A ATOM 70 N LIG 1 11.866 -0.288 2.816 0.00 0.00 -0.257 NA ATOM 71 C LIG 1 12.768 -0.968 2.069 0.00 0.00 +0.115 A ATOM 72 C LIG 1 12.698 -1.125 0.680 0.00 0.00 -0.023 A ATOM 73 C LIG 1 9.707 1.020 2.764 0.00 0.00 +0.025 C ATOM 74 C LIG 1 8.864 0.088 3.645 0.00 0.00 +0.019 C ATOM 75 C LIG 1 10.220 2.223 3.569 0.00 0.00 +0.019 C ATOM 76 C LIG 1 11.610 -0.552 0.008 0.00 0.00 +0.030 A ATOM 77 C LIG 1 8.899 1.453 1.510 0.00 0.00 +0.126 C ATOM 78 O LIG 1 9.448 0.129 -1.873 0.00 0.00 -0.274 OA BRANCH 72 79 ATOM 79 C LIG 1 13.748 -1.911 -0.063 0.00 0.00 +0.075 C BRANCH 79 80 ATOM 80 C LIG 1 13.318 -3.330 -0.383 0.00 0.00 -0.001 A ATOM 81 C LIG 1 13.560 -4.392 0.502 0.00 0.00 +0.126 A ATOM 82 C LIG 1 13.150 -5.687 0.190 0.00 0.00 +0.084 A ATOM 83 C LIG 1 12.461 -5.911 -0.994 0.00 0.00 +0.127 A ATOM 84 F LIG 1 12.069 -7.156 -1.291 0.00 0.00 -0.205 F ATOM 85 C LIG 1 12.189 -4.876 -1.883 0.00 0.00 +0.039 A ATOM 86 C LIG 1 12.614 -3.587 -1.574 0.00 0.00 +0.010 A BRANCH 81 87 ATOM 87 O LIG 1 14.281 -4.141 1.641 0.00 0.00 -0.495 OA ATOM 88 C LIG 1 13.591 -4.517 2.826 0.00 0.00 +0.277 C ENDBRANCH 81 87 ENDBRANCH 79 80 ENDBRANCH 72 79 ENDBRANCH 65 66 ENDBRANCH 58 65 ENDBRANCH 56 57 ENDBRANCH 54 56 ENDBRANCH 49 50 ENDBRANCH 48 49 ENDBRANCH 3 48 TORSDOF 20