REMARK Name = BDB042307 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.083 -0.883 -0.345 0.00 0.00 +0.246 C ATOM 2 N LIG 1 -1.708 -1.104 -0.376 0.00 0.00 -0.296 N ATOM 3 C LIG 1 -0.900 -0.372 -1.359 0.00 0.00 +0.127 C ATOM 4 C LIG 1 0.514 -0.085 -0.841 0.00 0.00 +0.127 C ATOM 5 N LIG 1 1.204 -1.268 -0.287 0.00 0.00 -0.296 N ATOM 6 C LIG 1 2.412 -1.173 0.416 0.00 0.00 +0.246 C ATOM 7 O LIG 1 2.755 -2.058 1.201 0.00 0.00 -0.273 OA ATOM 8 C LIG 1 0.372 -2.463 -0.102 0.00 0.00 +0.127 C ATOM 9 C LIG 1 -1.006 -2.091 0.459 0.00 0.00 +0.127 C ATOM 10 O LIG 1 -3.628 -0.173 -1.195 0.00 0.00 -0.273 OA ENDROOT BRANCH 1 13 ATOM 11 N LIG 1 -5.463 0.267 1.473 0.00 0.00 -0.296 NA ATOM 12 C LIG 1 -5.364 -1.074 0.839 0.00 0.00 +0.125 C ATOM 13 C LIG 1 -3.917 -1.623 0.744 0.00 0.00 +0.218 C ATOM 14 O LIG 1 -3.299 -1.724 2.033 0.00 0.00 -0.365 OA ATOM 15 C LIG 1 -3.842 -0.861 3.031 0.00 0.00 +0.176 C ATOM 16 C LIG 1 -4.383 0.455 2.464 0.00 0.00 +0.112 C BRANCH 11 17 ATOM 17 C LIG 1 -6.809 0.501 2.027 0.00 0.00 +0.104 C BRANCH 17 23 ATOM 18 C LIG 1 -9.513 4.523 2.625 0.00 0.00 +0.025 C ATOM 19 C LIG 1 -8.125 4.659 1.989 0.00 0.00 +0.065 C ATOM 20 N LIG 1 -7.127 4.304 3.009 0.00 0.00 -0.311 NA ATOM 21 H LIG 1 -6.345 4.955 2.928 0.00 0.00 +0.122 HD ATOM 22 C LIG 1 -6.587 2.938 2.863 0.00 0.00 +0.101 C ATOM 23 C LIG 1 -7.375 1.966 1.944 0.00 0.00 +0.085 C ATOM 24 N LIG 1 -7.419 2.585 0.605 0.00 0.00 -0.287 NA ATOM 25 C LIG 1 -8.037 3.918 0.619 0.00 0.00 +0.103 C BRANCH 24 26 ATOM 26 C LIG 1 -7.862 1.754 -0.525 0.00 0.00 +0.181 C BRANCH 26 27 ATOM 27 C LIG 1 -9.274 1.148 -0.379 0.00 0.00 +0.234 C ATOM 28 N LIG 1 -9.643 0.286 -1.413 0.00 0.00 -0.268 N ATOM 29 C LIG 1 -10.807 -0.442 -1.500 0.00 0.00 +0.057 A ATOM 30 C LIG 1 -10.904 -1.084 -2.667 0.00 0.00 +0.048 A ATOM 31 N LIG 1 -11.990 -1.857 -2.968 0.00 0.00 -0.324 N ATOM 32 H LIG 1 -12.066 -2.314 -3.865 0.00 0.00 +0.169 HD ATOM 33 C LIG 1 -13.048 -2.034 -2.106 0.00 0.00 +0.253 A ATOM 34 C LIG 1 -12.948 -1.318 -0.783 0.00 0.00 +0.023 A ATOM 35 O LIG 1 -14.010 -2.740 -2.399 0.00 0.00 -0.268 OA ATOM 36 C LIG 1 -9.714 -0.860 -3.557 0.00 0.00 +0.023 C ATOM 37 C LIG 1 -10.118 -0.151 -4.851 0.00 0.00 +0.019 C ATOM 38 C LIG 1 -8.983 -2.179 -3.856 0.00 0.00 +0.019 C ATOM 39 C LIG 1 -11.855 -0.569 -0.524 0.00 0.00 +0.034 A ATOM 40 C LIG 1 -8.857 0.068 -2.650 0.00 0.00 +0.126 C ATOM 41 O LIG 1 -9.999 1.399 0.580 0.00 0.00 -0.274 OA BRANCH 34 42 ATOM 42 C LIG 1 -14.058 -1.529 0.208 0.00 0.00 +0.075 C BRANCH 42 43 ATOM 43 C LIG 1 -15.174 -0.513 0.075 0.00 0.00 -0.043 A ATOM 44 C LIG 1 -16.255 -0.749 -0.789 0.00 0.00 +0.007 A ATOM 45 C LIG 1 -17.277 0.188 -0.915 0.00 0.00 +0.038 A ATOM 46 C LIG 1 -17.211 1.367 -0.186 0.00 0.00 +0.123 A ATOM 47 F LIG 1 -18.184 2.279 -0.319 0.00 0.00 -0.205 F ATOM 48 C LIG 1 -16.151 1.627 0.666 0.00 0.00 +0.038 A ATOM 49 C LIG 1 -15.126 0.693 0.792 0.00 0.00 +0.007 A ENDBRANCH 42 43 ENDBRANCH 34 42 ENDBRANCH 26 27 ENDBRANCH 24 26 ENDBRANCH 17 23 ENDBRANCH 11 17 ENDBRANCH 1 13 BRANCH 6 50 ATOM 50 C LIG 1 3.252 0.104 0.192 0.00 0.00 +0.218 C ATOM 51 O LIG 1 2.731 1.214 0.932 0.00 0.00 -0.365 OA ATOM 52 C LIG 1 3.672 1.772 1.843 0.00 0.00 +0.176 C ATOM 53 C LIG 1 4.445 0.716 2.651 0.00 0.00 +0.112 C ATOM 54 N LIG 1 5.217 -0.217 1.806 0.00 0.00 -0.296 NA ATOM 55 C LIG 1 4.764 -0.140 0.408 0.00 0.00 +0.125 C BRANCH 54 56 ATOM 56 C LIG 1 6.682 -0.067 1.936 0.00 0.00 +0.104 C BRANCH 56 57 ATOM 57 C LIG 1 7.559 -1.369 1.799 0.00 0.00 +0.085 C ATOM 58 N LIG 1 7.812 -1.989 0.473 0.00 0.00 -0.287 NA ATOM 59 C LIG 1 6.983 -3.173 0.255 0.00 0.00 +0.103 C ATOM 60 C LIG 1 7.223 -4.271 1.337 0.00 0.00 +0.065 C ATOM 61 C LIG 1 8.300 -5.257 0.887 0.00 0.00 +0.025 C ATOM 62 N LIG 1 7.649 -3.756 2.657 0.00 0.00 -0.311 NA ATOM 63 H LIG 1 7.294 -4.391 3.373 0.00 0.00 +0.122 HD ATOM 64 C LIG 1 7.084 -2.416 2.873 0.00 0.00 +0.101 C BRANCH 58 65 ATOM 65 C LIG 1 7.957 -1.100 -0.677 0.00 0.00 +0.181 C BRANCH 65 66 ATOM 66 C LIG 1 9.180 -0.173 -0.530 0.00 0.00 +0.234 C ATOM 67 N LIG 1 10.437 -0.763 -0.605 0.00 0.00 -0.268 N ATOM 68 C LIG 1 11.656 -0.138 -0.457 0.00 0.00 +0.057 A ATOM 69 C LIG 1 12.670 -0.994 -0.624 0.00 0.00 +0.048 A ATOM 70 N LIG 1 13.973 -0.602 -0.500 0.00 0.00 -0.324 N ATOM 71 H LIG 1 14.735 -1.258 -0.604 0.00 0.00 +0.169 HD ATOM 72 C LIG 1 14.332 0.683 -0.158 0.00 0.00 +0.253 A ATOM 73 C LIG 1 13.203 1.666 -0.007 0.00 0.00 +0.023 A ATOM 74 O LIG 1 15.504 0.993 0.023 0.00 0.00 -0.268 OA ATOM 75 C LIG 1 12.212 -2.384 -0.960 0.00 0.00 +0.023 C ATOM 76 C LIG 1 12.761 -3.445 0.000 0.00 0.00 +0.019 C ATOM 77 C LIG 1 12.562 -2.741 -2.411 0.00 0.00 +0.019 C ATOM 78 C LIG 1 11.931 1.237 -0.151 0.00 0.00 +0.034 A ATOM 79 C LIG 1 10.676 -2.214 -0.778 0.00 0.00 +0.126 C ATOM 80 O LIG 1 8.994 1.042 -0.402 0.00 0.00 -0.274 OA BRANCH 73 81 ATOM 81 C LIG 1 13.560 3.069 0.397 0.00 0.00 +0.075 C BRANCH 81 82 ATOM 82 C LIG 1 13.849 3.978 -0.772 0.00 0.00 -0.043 A ATOM 83 C LIG 1 15.151 4.093 -1.280 0.00 0.00 +0.007 A ATOM 84 C LIG 1 15.420 4.961 -2.339 0.00 0.00 +0.038 A ATOM 85 C LIG 1 14.389 5.709 -2.889 0.00 0.00 +0.123 A ATOM 86 F LIG 1 14.651 6.555 -3.889 0.00 0.00 -0.205 F ATOM 87 C LIG 1 13.086 5.597 -2.415 0.00 0.00 +0.038 A ATOM 88 C LIG 1 12.816 4.726 -1.361 0.00 0.00 +0.007 A ENDBRANCH 81 82 ENDBRANCH 73 81 ENDBRANCH 65 66 ENDBRANCH 58 65 ENDBRANCH 56 57 ENDBRANCH 54 56 ENDBRANCH 6 50 TORSDOF 14