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-7.7959 -7.0505 0.9016 1.8237 4.2862 1.9057 3.2011 4.3817 3.1033 2.6589 0.8017 1.3091 4.9504 5.384 -1.104 -1.1967 -0.7542 5.8198 4.4936 5.552 6.9084 -2.4417 -2.8294 0.4911 -1.0123 -2.4251 -2.7793 -3.0672 3.72 -0.7921 3.4889 5.6677 6.5708 7.3608 6.2661 -0.6768 1.6049 -4.7517 -5.9767 -6.7841 -5.9819 -8.5053 -7.3524 -6.1802 -7.6424 -7.6465 -8.8776 -7.878 -3.3619 0.7488 1.9434 0.7103 2.6024 0.5908 1.2121 2.4048 -1.2709 -0.3987 1.7173 0.7226 -2.0231 -1.168 -1.4433 0.0941 0.6503 -0.6022 0.1256 0.817 -0.0356 -2.1295 -1.856 -1.7236 -1.3976 0.1702 -2.0279 -0.1603 0.4999 2.2076 0.5482 0.062 1.0015 0.3712 1.6224 -0.2988 0.4982 1.1166 -0.7178 0.0589 -1.881 -1.9113 0.2932 0.2521 1.2301 -0.5038 0.6118 -3.1359 -1.4391 -2.947 -1.4601 -1.393 -2.5658 -1.7002 -1.9514 -0.9175 -1.4261 -2.5229 -2.8066 -0.9952 1.5831 0.081 2.6482 2.6429 1.6307 0.1282 -1.0335 -3.8221 0.4195 2.4668 1.7558 0.6778 -0.4293 0.9774 0.3619 2.5481 -0.8711 1.2858 1.9185 -0.0583 -0.6183 -1.1807 -2.4275 -1.5354 -2.5991 1.0285 1.3039 0.4914 2.4716 0.2612 -2.4366 -1.1698 -0.0222 -1.2351 0.679 -0.2846 2.1162 0.8756 -1.7986 -0.0186 0.6048 0.1738 -0.0137 0.0241 -0.6429 1.292 0.9499 1.5117 -1.5352 1.4803 -1.6678 1.4838 -1.2659 1.4794 -0.4419 1.2432 0.0096 -1.2792 -0.0347 0.5168 -1.7002 0.0414 0.6174 1.2831 0.2354 -1.3298 -0.7541 -2.2109 -0.619 -1.0272 -1.0448 1.8114 2.4312 1.8619 -1.9362 -2.1321 1.5867 2.3617 -2.6863 -1.4307 2.4416 0.7055 -1.361 1.9663 2.2865 0.899 -0.0859 1.3801 2.1208 0.8757 -0.0129 -1.4044 -2.1722 -0.0903 0.1635 3.2392 0.9106 0.4165 1.5525 -2.3163 -2.3156 -3.208 -1.0207 1.4048 1.9298 -0.3006 -1.9491 -0.2646 1.5901 -2.5905 -3.0636 -1.6369 1.3954 -2.264 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00B6750900000006 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 167.2121 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 127.316 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10533779 47 11602812454760545149 10930396 42 16805874217414203212 11135926 11 8070034350777420145 11181472 205 17845383141635072505 11621639 179 17823682094229454645 11828532 37 14635167753736689020 12106331 60 15482388665002765641 12236239 1 17704073979788282507 12838862 33 18261383486473994584 13165053 68 17486481878508014239 13811026 1 16805600348022200914 1454969 45 18343303669299616982 14856354 85 16988841697023963277 15183329 4 17917992755192758611 15301273 46 14549018762668022601 15328829 1 17775568666938948293 15361156 5 18273496784686697263 15439362 3 17628345284895462832 15461852 350 16056874742031645781 1577012 14 18272650139000004019 15849732 13 17132113554495206781 16728433 281 18118954795034044037 16992787 43 18407762551474215292 1754911 235 18273498979008829924 18365409 1 18129381664618851134 19304144 158 15502642785878409599 20105231 36 16056884653855959126 21521721 280 18187086143667527035 22149856 69 17386862620670854881 23516275 137 17844551945352697423 23559900 14 18335423520971494153 24771293 8 18334013904073093468 24771750 20 16880787298218689060 24893992 56 8790879697332739589 2838139 119 11891337564948564263 3633792 109 18343306967708367784 4073 2 18408608063289705307 4093350 32 18202007612253135470 4112364 45 14851895802444687446 6081469 158 16298383531939978910 70251023 43 17771075895810711910 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 773.33 24.61 2.36 1.97 22.31 0.5 -0.14 -6.11 -5.78 -2.68 -0.09 0.97 0.37 -1.23 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1660.68 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 420.7 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 6 32 14 31 12 38 30 16 45 18 33 24 44 42 3 29 21 10 26 37 8 15 27 39 35 19 5 22 28 13 43 9 17 25 36 23 2 40 20 11 7 4 34 1 41 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 34 1 -0.68 10 -0.68 11 -0.68 12 -0.68 13 0.28 19 0.28 2 -0.68 20 0.28 26 0.28 3 -0.68 30 0.28 32 0.28 33 0.06 34 0.28 35 0.66 36 0.56 37 0.28 38 0.28 39 0.28 4 -0.68 40 0.28 5 -0.68 6 -0.56 68 0.4 69 0.4 7 -0.43 70 0.4 75 0.4 76 0.4 8 -0.57 82 0.4 86 0.4 87 0.4 9 -0.56 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 8.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 25 1 1 acceptor 1 1 donor 1 10 acceptor 1 10 donor 1 11 acceptor 1 11 donor 1 12 acceptor 1 12 donor 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 6 acceptor 1 8 acceptor 1 9 acceptor 5 13 14 18 22 24 rings 5 7 28 33 34 35 rings 6 13 14 15 16 20 21 rings 6 15 16 17 19 23 25 rings 6 17 19 26 29 31 32 rings 6 9 36 37 38 39 40 rings 41 16 14 2 0 0 0 0 1 2