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1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 2 1 1 1 1 12 13 16 14 43 2 1 13 2 15 12 21 2 1 14 12 18 22 25 1 1 15 1 13 19 44 1 1 16 3 12 17 45 1 1 17 4 20 16 23 2 1 18 5 19 14 46 2 1 26 6 22 24 56 1 1 27 8 23 28 57 1 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 -0.0259 -1.5381 -1.8291 -1.0617 2.8551 4.2579 3.6762 -0.7022 -2.7753 -2.2643 5.7065 0.3918 -0.5227 1.7767 0.1904 -0.4257 -0.3042 2.4573 1.6468 1.1552 -1.0653 2.8836 -0.9734 1.9018 1.5928 3.1074 -0.0989 1.3533 1.2105 1.7271 2.0788 -2.1511 -2.6038 -1.9467 5.4183 -3.9725 6.309 -4.7053 -4.469 -5.9912 -5.7547 -6.5158 0.6583 -0.267 -0.1338 3.4009 1.7087 2.083 -0.9972 -2.059 -1.2887 -1.9204 0.9438 2.5489 1.2056 3.3253 -0.1403 2.2505 0.8118 0.6644 2.7876 1.2103 1.6271 -1.1409 2.0606 1.8317 1.792 3.1651 -0.7606 -2.3174 -2.5075 -0.8831 5.7935 6.5977 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-2.3177 -1.3154 1.5085 1.311 -2.8452 -3.0653 -3.0229 1.1972 3.2844 0.6981 1.6558 0.0387 -1.3738 -1.9198 -2.0762 -0.4553 -1.8166 3.2636 4.2654 3.2232 2.351 3.2493 3.2309 3.0442 -1.4402 0.1338 -0.948 -1.1197 -0.5622 -0.1693 0.4019 0.5959 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000FF5600000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 220.5695 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 82.025 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10032420 55 17677041348480364601 10190108 129 18338813212478355651 10675989 125 18046909557036413525 1100329 8 18337669835890707822 11421498 54 18336823109248547523 11578080 2 15839018770143752105 11828532 37 16558181752957862767 12107698 1 18409448089639971726 12156800 1 18124846041988945976 12166972 35 17894348869817804894 12788726 201 18059028287928779049 13140716 1 18267861868444493039 13636023 20 16983220077678974813 14028597 1 17821997675878309794 14068700 675 18272367589817148232 14787075 74 17822006501957318811 14955137 171 18410290345706915479 15001296 14 18270970150068936409 15297060 5 17701819887100488385 18393751 57 18123722470777349818 20691752 17 16662309918211043087 21033648 29 17489006190525037643 23419403 2 17678476365683439707 2818148 4 17978803310950107383 35225 105 16092333677666347865 469060 322 18114749222168451021 57527295 17 17978235181276514438 57527306 92 18187074066578056798 57527573 199 17827915457923609412 6086070 43 18191844878302623935 70251023 43 18409448094082644906 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 799.78 10.13 4.63 2.39 5.14 3.06 -1.56 -5.92 1.95 0.13 0.07 -0.43 0.19 -1.7 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1741.059 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 427.1 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2010.05.05 1 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 44 1 -0.52 10 -0.57 11 -0.57 13 0.26 14 0.06 15 0.26 16 0.28 17 0.28 18 0.28 2 -0.41 20 0.14 21 0.26 22 0.45 24 -0.28 26 0.48 27 0.42 28 -0.28 3 -0.43 31 0.14 32 0.66 33 0.63 34 0.06 35 0.66 36 0.09 37 0.06 38 -0.15 39 -0.15 4 -0.68 40 -0.15 41 -0.15 42 -0.15 5 -0.68 6 -0.43 64 0.4 65 0.4 69 0.4 7 -0.57 76 0.15 77 0.15 78 0.15 79 0.15 8 -0.68 80 0.15 9 -0.57 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 8.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 16 1 1 acceptor 1 10 acceptor 1 11 acceptor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 7 acceptor 1 8 acceptor 1 8 donor 1 9 acceptor 3 20 29 30 hydrophobe 4 1 13 15 21 rings 6 12 13 14 15 18 19 rings 6 17 20 23 24 27 28 rings 6 36 38 39 40 41 42 rings 42 9 9 0 0 0 0 0 1 3