24360 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 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 4 5 5 5 6 6 7 7 7 8 8 9 9 10 10 11 11 11 12 13 13 16 16 16 17 17 19 19 20 20 20 21 21 22 23 23 24 24 25 25 26 17 18 7 38 15 18 9 11 15 14 22 8 16 18 10 12 12 14 15 17 13 27 28 29 14 19 20 30 31 32 33 21 34 35 36 37 22 23 24 25 39 26 40 26 41 42 1 1 1 1 2 2 1 1 1 2 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 2 1 1 7 2 16 8 18 2 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 -4.8249 -2.9318 -1.6047 -5.3765 -0.0735 2.2954 -3.2782 -2.1663 0.1948 -2.4538 1.1768 -0.7849 2.2215 1.6396 -1.3507 -3.5579 -3.8643 -4.5692 3.5933 -4.6568 4.3351 3.6419 5.7387 4.3974 6.4649 5.7941 1.2062 1.2021 -0.5702 -3.8397 -2.6542 -4.1548 -3.9804 4.0815 -5.6365 -4.4593 -4.7365 -2.7008 6.2774 3.8985 7.5504 6.3555 -0.7324 2.227 -3.4119 1.2946 -1.6835 1.021 1.1371 0.1245 -0.3262 -1.1872 -2.4701 0.5804 -1.4046 -0.1463 -2.2121 1.68 -1.6656 0.5819 -1.4924 2.723 -0.3008 0.9414 -0.3245 2.1079 0.8617 2.0773 -3.0473 -3.1327 1.6424 0.8744 2.1547 -1.8894 -2.5822 -2.4613 2.2874 3.5259 3.1878 1.8668 -1.2687 3.0743 0.8369 3.0061 0.4102 0.8757 -0.1929 1.2018 -0.0746 0.0607 0.0177 0.0091 -0.0069 -0.0707 -0.1096 0.0305 -0.0566 0.0033 -0.1176 -1.3857 -0.131 0.6079 -0.059 -1.3626 -0.0003 0.0587 0.0006 0.1161 0.0588 0.1165 -1.0385 0.7605 0.0686 -2.0748 -1.789 -1.1627 0.4566 -0.1051 -1.1458 -0.6458 -2.3519 1.7495 -0.0442 0.162 0.0591 0.162 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00005F2800000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 76.843 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 56.072 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18113903762056060481 10411042 1 17619066574228572519 11595378 159 17095792248881600820 12107183 9 17906453221444656226 12236239 1 17989489619437610474 12390115 104 18272386260213985921 12403259 118 17313392201404252877 12403259 415 18334580088009924333 12422481 6 17530961346216070092 12788726 201 17059785403234571032 13140716 1 17905335378954820491 13583140 156 16732971033907930813 13785724 45 17978507534708903226 14790565 3 18412269436624602896 15042514 8 18120659290874201283 15196674 1 18411700997961433482 18608769 82 18339644567918035659 20645477 56 18410294726383152971 21033648 29 18337378392358453552 21236236 1 18341893043221090879 21267235 1 18339088176347916038 21279426 13 18341616984746552582 21315764 268 18337104678693315924 21421861 104 17968928696744348106 21709351 56 18411414029737382516 21859007 373 17606105187598940988 23227448 37 18411981398858690958 23559900 14 18201440217178049942 2838139 119 18410283705919357260 335352 9 18412265017973641630 350125 39 18339081604530572793 3545911 37 18412547621872512584 3680242 22 18336543829416518970 4073 2 18115311219630688986 4214541 1 18411418444836999344 5104073 3 18408601487657397442 59755656 215 18341901771132414550 633830 44 17916030045084724141 7808743 9 18411134779300451922 9981440 41 18335420196598748690 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 501.63 13.91 3 0.84 9.25 0.61 0.08 -8.33 -0.73 -1.56 0.44 -0.99 -0.42 0.6 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1142.828 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 259.5 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 30 1 -0.43 10 -0.12 11 0.44 12 -0.15 13 -0.14 14 0.34 15 0.62 17 0.42 18 0.66 19 -0.15 2 -0.68 22 0.31 23 -0.15 24 -0.15 25 -0.15 26 -0.15 29 0.15 3 -0.57 34 0.15 38 0.4 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.15 5 -0.47 6 -0.62 7 0.48 8 -0.14 9 0.08 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 1.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 11 1 2 acceptor 1 2 donor 1 20 hydrophobe 1 3 acceptor 1 4 acceptor 1 6 acceptor 5 5 9 11 13 14 rings 6 1 7 8 10 17 18 rings 6 21 22 23 24 25 26 rings 6 5 8 9 10 12 15 rings 6 6 13 14 19 21 22 rings 26 1 1 0 0 0 0 0 1 1