REMARK Name = BDB057754 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.397 1.147 2.429 0.00 0.00 -0.069 C ATOM 2 C LIG 1 0.283 0.698 2.419 0.00 0.00 -0.013 C ENDROOT BRANCH 2 3 ATOM 3 C LIG 1 -1.142 0.118 2.381 0.00 0.00 -0.013 C ATOM 4 C LIG 1 -2.254 -0.336 2.336 0.00 0.00 -0.069 C BRANCH 4 5 ATOM 5 C LIG 1 -3.606 -0.889 2.275 0.00 0.00 +0.194 C BRANCH 5 6 ATOM 6 N LIG 1 -4.277 -0.400 1.095 0.00 0.00 -0.303 N ATOM 7 H LIG 1 -3.874 -0.649 0.200 0.00 0.00 +0.150 HD ATOM 8 C LIG 1 -5.317 0.498 1.158 0.00 0.00 +0.238 C ATOM 9 O LIG 1 -5.726 0.940 2.236 0.00 0.00 -0.273 OA BRANCH 8 10 ATOM 10 C LIG 1 -5.884 1.021 -0.204 0.00 0.00 +0.119 C ATOM 11 C LIG 1 -4.862 2.033 -0.798 0.00 0.00 +0.071 C ATOM 12 C LIG 1 -4.131 1.222 -1.821 0.00 0.00 -0.042 A ATOM 13 C LIG 1 -4.807 0.033 -2.099 0.00 0.00 -0.042 A ATOM 14 C LIG 1 -4.331 -0.856 -3.050 0.00 0.00 +0.004 A ATOM 15 C LIG 1 -3.145 -0.541 -3.717 0.00 0.00 +0.000 A ATOM 16 C LIG 1 -2.462 0.651 -3.433 0.00 0.00 +0.000 A ATOM 17 C LIG 1 -2.958 1.547 -2.483 0.00 0.00 +0.004 A ATOM 18 C LIG 1 -6.055 -0.091 -1.279 0.00 0.00 +0.071 C BRANCH 10 19 ATOM 19 N LIG 1 -7.149 1.715 0.115 0.00 0.00 -0.299 N ATOM 20 H LIG 1 -7.043 2.601 0.598 0.00 0.00 +0.150 HD ATOM 21 C LIG 1 -8.286 0.993 0.446 0.00 0.00 +0.234 C ATOM 22 O LIG 1 -8.362 -0.226 0.302 0.00 0.00 -0.274 OA BRANCH 21 23 ATOM 23 C LIG 1 -9.419 1.854 1.052 0.00 0.00 +0.162 C ATOM 24 N LIG 1 -10.660 1.087 1.120 0.00 0.00 -0.288 N ATOM 25 C LIG 1 -11.449 0.939 0.003 0.00 0.00 +0.237 C ATOM 26 O LIG 1 -11.186 1.531 -1.052 0.00 0.00 -0.274 OA ATOM 27 C LIG 1 -10.994 0.736 2.492 0.00 0.00 +0.109 C ATOM 28 C LIG 1 -9.735 1.054 3.284 0.00 0.00 +0.021 C ATOM 29 C LIG 1 -9.126 2.219 2.508 0.00 0.00 +0.033 C BRANCH 25 30 ATOM 30 C LIG 1 -12.672 0.001 0.087 0.00 0.00 +0.162 C BRANCH 30 31 ATOM 31 C LIG 1 -12.408 -1.405 -0.507 0.00 0.00 +0.018 C ATOM 32 C LIG 1 -11.856 -1.386 -1.942 0.00 0.00 +0.006 C ATOM 33 C LIG 1 -11.831 -2.788 -2.561 0.00 0.00 +0.000 C ATOM 34 C LIG 1 -11.644 -3.907 -1.536 0.00 0.00 +0.000 C ATOM 35 C LIG 1 -10.837 -3.439 -0.333 0.00 0.00 +0.000 C ATOM 36 C LIG 1 -11.504 -2.268 0.396 0.00 0.00 +0.006 C ENDBRANCH 30 31 BRANCH 30 37 ATOM 37 N LIG 1 -13.739 0.677 -0.657 0.00 0.00 -0.302 N ATOM 38 H LIG 1 -13.446 1.203 -1.474 0.00 0.00 +0.150 HD ATOM 39 C LIG 1 -15.041 0.712 -0.220 0.00 0.00 +0.230 C ATOM 40 O LIG 1 -15.413 0.111 0.790 0.00 0.00 -0.274 OA BRANCH 39 41 ATOM 41 C LIG 1 -16.027 1.492 -1.129 0.00 0.00 +0.137 C ATOM 42 C LIG 1 -15.532 2.904 -1.439 0.00 0.00 +0.034 C BRANCH 41 43 ATOM 43 N LIG 1 -17.327 1.602 -0.429 0.00 0.00 -0.309 NA ATOM 44 H LIG 1 -17.343 0.883 0.304 0.00 0.00 +0.122 HD ATOM 45 C LIG 1 -18.446 1.385 -1.333 0.00 0.00 +0.101 C ENDBRANCH 41 43 ENDBRANCH 39 41 ENDBRANCH 30 37 ENDBRANCH 25 30 ENDBRANCH 21 23 ENDBRANCH 10 19 ENDBRANCH 8 10 ENDBRANCH 5 6 ENDBRANCH 4 5 ENDBRANCH 2 3 BRANCH 1 46 ATOM 46 C LIG 1 2.748 1.707 2.407 0.00 0.00 +0.194 C BRANCH 46 48 ATOM 47 C LIG 1 4.819 1.040 1.260 0.00 0.00 +0.238 C ATOM 48 N LIG 1 3.676 0.705 1.944 0.00 0.00 -0.303 N ATOM 49 H LIG 1 3.572 -0.231 2.319 0.00 0.00 +0.150 HD ATOM 50 O LIG 1 5.085 2.214 0.978 0.00 0.00 -0.273 OA BRANCH 47 51 ATOM 51 C LIG 1 5.797 -0.117 0.870 0.00 0.00 +0.119 C ATOM 52 C LIG 1 5.037 -1.259 0.146 0.00 0.00 +0.071 C ATOM 53 C LIG 1 4.800 -2.240 1.256 0.00 0.00 -0.042 A ATOM 54 C LIG 1 5.573 -1.938 2.381 0.00 0.00 -0.042 A ATOM 55 C LIG 1 5.521 -2.729 3.517 0.00 0.00 +0.004 A ATOM 56 C LIG 1 4.669 -3.835 3.515 0.00 0.00 +0.000 A ATOM 57 C LIG 1 3.892 -4.138 2.386 0.00 0.00 +0.000 A ATOM 58 C LIG 1 3.957 -3.339 1.243 0.00 0.00 +0.004 A ATOM 59 C LIG 1 6.421 -0.721 2.155 0.00 0.00 +0.071 C BRANCH 51 61 ATOM 60 C LIG 1 7.885 -0.061 -0.560 0.00 0.00 +0.234 C ATOM 61 N LIG 1 6.790 0.550 0.008 0.00 0.00 -0.299 N ATOM 62 H LIG 1 6.756 1.568 0.029 0.00 0.00 +0.150 HD ATOM 63 O LIG 1 8.090 -1.271 -0.496 0.00 0.00 -0.274 OA BRANCH 60 66 ATOM 64 C LIG 1 11.037 0.381 -0.585 0.00 0.00 +0.237 C ATOM 65 N LIG 1 10.103 0.360 -1.601 0.00 0.00 -0.288 N ATOM 66 C LIG 1 8.770 0.906 -1.377 0.00 0.00 +0.162 C ATOM 67 C LIG 1 8.206 1.080 -2.787 0.00 0.00 +0.033 C ATOM 68 C LIG 1 8.844 -0.076 -3.554 0.00 0.00 +0.021 C ATOM 69 C LIG 1 10.234 -0.191 -2.940 0.00 0.00 +0.109 C ATOM 70 O LIG 1 10.761 0.893 0.502 0.00 0.00 -0.274 OA BRANCH 64 71 ATOM 71 C LIG 1 12.457 -0.138 -0.917 0.00 0.00 +0.162 C BRANCH 71 72 ATOM 72 C LIG 1 12.976 -1.146 0.136 0.00 0.00 +0.018 C ATOM 73 C LIG 1 14.440 -1.555 -0.151 0.00 0.00 +0.006 C ATOM 74 C LIG 1 14.816 -2.944 0.368 0.00 0.00 +0.000 C ATOM 75 C LIG 1 14.014 -3.323 1.603 0.00 0.00 +0.000 C ATOM 76 C LIG 1 12.513 -3.353 1.315 0.00 0.00 +0.000 C ATOM 77 C LIG 1 12.085 -2.400 0.195 0.00 0.00 +0.006 C ENDBRANCH 71 72 BRANCH 71 79 ATOM 78 C LIG 1 13.872 1.816 -0.182 0.00 0.00 +0.230 C ATOM 79 N LIG 1 13.301 1.039 -1.172 0.00 0.00 -0.302 N ATOM 80 H LIG 1 13.148 1.493 -2.062 0.00 0.00 +0.150 HD ATOM 81 O LIG 1 13.863 1.529 1.012 0.00 0.00 -0.274 OA BRANCH 78 82 ATOM 82 C LIG 1 14.507 3.138 -0.692 0.00 0.00 +0.137 C ATOM 83 C LIG 1 15.545 2.886 -1.782 0.00 0.00 +0.034 C BRANCH 82 85 ATOM 84 C LIG 1 14.767 5.199 0.572 0.00 0.00 +0.101 C ATOM 85 N LIG 1 15.186 3.811 0.439 0.00 0.00 -0.309 NA ATOM 86 H LIG 1 14.917 3.305 1.293 0.00 0.00 +0.122 HD ENDBRANCH 82 85 ENDBRANCH 78 82 ENDBRANCH 71 79 ENDBRANCH 64 71 ENDBRANCH 60 66 ENDBRANCH 51 61 ENDBRANCH 47 51 ENDBRANCH 46 48 ENDBRANCH 1 46 TORSDOF 21