60189097 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 16 8 8 8 7 7 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 1 1 1 1 1 1 2 2 5 5 6 7 7 7 7 8 8 9 9 10 10 11 11 12 12 14 14 15 15 15 16 16 17 17 18 18 19 20 20 21 21 22 22 23 23 24 25 25 25 3 4 5 15 11 35 8 9 13 8 9 10 26 11 27 13 28 12 14 29 30 16 17 18 31 32 33 34 19 36 20 21 19 37 38 22 39 23 40 24 41 24 42 25 43 44 45 2 2 1 1 1 1 1 1 3 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 2 1 2 1 1 1 1 1 1 1 7 8 9 10 26 1 1 8 5 11 7 27 2 1 9 5 13 7 28 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 43 44 45 -3.3646 -2.7415 -4.7614 -2.7179 -2.4428 -0.4517 -0.7034 -2.1916 -0.9662 0.37 -3.0022 1.7266 -0.6806 -0.0485 -3.0982 2.6648 2.1834 0.8897 2.2463 2.5096 2.2968 2.9495 2.7368 3.0632 3.5338 -0.5113 -2.4387 -0.5553 -2.7542 -4.0749 -1.0889 -3.6956 -3.4302 -2.0436 -3.281 3.7267 0.5648 2.9768 2.4253 2.0803 3.1986 2.826 4.2239 4.0722 2.6807 -1.711 2.296 -1.3381 -2.2548 -0.3821 0.3653 0.5482 0.9113 -0.4421 1.6504 1.0309 1.3365 0.006 2.9746 -2.8351 2.3468 -0.0301 3.9849 3.6709 -0.5372 -0.8406 -1.8546 -2.158 -2.6649 -4.0733 0.0145 1.7234 -1.4377 0.2572 0.9911 3.2689 -3.7299 -2.3658 -3.1085 2.3486 2.1209 5.0166 4.4577 0.0808 -0.4568 -2.2388 -2.778 -4.1791 -4.3991 -4.7404 0.0925 2.1181 0.0955 1.2656 -0.4763 -3.1949 0.3763 0.2547 -0.769 0.1406 1.5227 0.0597 -2.1157 0.0096 -1.2536 -0.1521 0.1927 -0.2024 -0.2832 1.4505 -0.9369 1.5788 -0.8087 0.4491 0.5863 1.3212 -0.4427 -0.5662 2.2554 1.3103 0.0819 -1.0635 -2.1818 -1.3045 2.9254 -0.2177 -0.3007 -0.4473 2.3413 -1.9296 2.5644 -1.6968 1.4302 -0.3102 0.745 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 039669A900000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 67.7347 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.615 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10064457 181 17254837992902774500 10090160 65 17834391607275277061 11421498 54 17628658623373523339 11578080 2 17894622647754497381 12156800 1 14581195768570540578 12553582 1 18265621974527968018 12633257 1 18124886655041382331 12714826 92 17315356925403302366 12788726 201 17759547481584699226 13140716 1 18270680840185206344 13533116 47 18334866064967286827 138480 1 18409445886538247482 14022347 108 17837242305596891390 14178342 30 18343015640208646432 14223421 5 18265053707420793501 14787075 74 17188133934076009479 14844126 61 17541087672314669082 14856354 85 18194971743001141782 14863182 85 17466523612366335331 15230672 131 16320064483495709374 15422964 175 18337939122087530634 16945 1 18124881153046124060 17134984 74 17260158513076153599 17138139 8 16402513114707064871 17818456 19 17988653956620681585 19591789 44 17400923493083417370 20600515 1 17912937084189393896 20645477 70 18193267722925244479 21421861 104 18268160910280393739 21731516 1 18262240997736675026 229495 10 18121756560486240869 23559900 14 18338227267127216619 23598288 3 17684103387132298864 23728640 28 17255952373965727322 25222932 49 17480870049213977623 3797600 57 17628645450656117171 4409770 3 17541941983869093156 484985 159 17395562897014883922 5265222 85 16682604288058622222 59755656 520 17545591718582136772 7097593 13 18341339937216466281 81228 2 17763993927977091640 8272917 22 18195814187591621037 90316 7 18051418370278612992 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 490.77 6.49 4.95 1.79 3.17 1.36 0.75 -5.91 -1.83 -3.38 -0.36 0.74 -0.12 -1.5 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1038.624 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 275.9 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 2 12 9 11 13 1 6 10 8 7 3 4 5 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 32 1 1.33 10 -0.11 11 0.28 13 0.38 14 -0.15 15 0.11 16 -0.15 18 -0.15 19 -0.15 2 -0.68 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.14 25 0.14 3 -0.65 31 0.15 35 0.4 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.65 40 0.15 41 0.15 42 0.15 5 -0.75 6 -0.56 7 0.11 8 0.31 9 0.49 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 1 6 acceptor 4 5 7 8 9 rings 6 10 12 14 16 18 19 rings 6 17 20 21 22 23 24 rings 25 3 3 0 0 0 0 0 1 1